LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.93959 4.93959 4.93959 Created orthogonal box = (0 0 0) to (6.04973 3.49282 165.409) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.06631 6.98563 8.55561 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 1 1 28 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) = 4.405 | 4.405 | 4.405 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -232.61533 -232.61533 1256.0846 -749.83573 -749.83573 5267.9251 -232.61533 0 100 -233.27646 -233.27646 -28.829401 -76.380934 -40.707694 30.600424 -233.27646 0 200 -233.2807 -233.2807 40.494445 50.488996 -56.796319 127.79066 -233.2807 0 300 -233.28358 -233.28358 -24.18618 7.1579296 -51.108381 -28.608089 -233.28358 0 400 -233.72103 -233.72103 -104.17343 -329.80968 246.63863 -229.34925 -233.72103 0 500 -233.84389 -233.84389 18.13514 93.163677 -126.78485 88.026597 -233.84389 0 600 -233.88021 -233.88021 0.41118968 71.615018 -58.57665 -11.804799 -233.88021 0 700 -233.91104 -233.91104 -9.8700948 -4.0867888 -21.755221 -3.7682745 -233.91104 0 800 -233.91837 -233.91837 -6.3226244 -39.86213 8.000192 12.894065 -233.91837 0 900 -233.92289 -233.92289 1.4151715 -0.73140219 3.5873664 1.3895502 -233.92289 0 1000 -233.92728 -233.92728 -55.174914 -190.84368 14.328056 10.990885 -233.92728 0 1100 -233.93635 -233.93635 22.674324 -50.015757 22.877904 95.160826 -233.93635 0 1200 -233.9377 -233.9377 14.787656 20.612099 29.403651 -5.6527822 -233.9377 0 1300 -233.93934 -233.93934 4.0258283 -12.0015 26.25846 -2.1794756 -233.93934 0 1400 -233.93974 -233.93974 -2.6496243 -3.0571044 -2.6453213 -2.2464472 -233.93974 0 1500 -233.94021 -233.94021 -9.3526583 -19.134005 -7.9271961 -0.9967735 -233.94021 0 1600 -233.9403 -233.9403 10.345866 15.610182 3.8152782 11.612138 -233.9403 0 1700 -233.94035 -233.94035 8.7734047 5.5370937 17.29899 3.4841299 -233.94035 0 1800 -233.94043 -233.94043 6.1374206 -1.4178939 11.258232 8.5719242 -233.94043 0 1900 -233.94052 -233.94052 5.1543011 0.99047303 10.104369 4.3680612 -233.94052 0 2000 -233.94053 -233.94053 0.0062820724 0.56803691 -0.66446785 0.11527716 -233.94053 0 2100 -233.94053 -233.94053 0.11497638 0.33807713 -0.25650412 0.26335613 -233.94053 0 2200 -233.94053 -233.94053 0.073544686 0.1935362 0.17664817 -0.14955031 -233.94053 0 2300 -233.94053 -233.94053 0.0014678653 -0.00090444162 -0.0085470606 0.013855098 -233.94053 0 2400 -233.94053 -233.94053 -0.00032093046 -0.0081965212 0.00085715873 0.0063765711 -233.94053 0 2500 -233.94053 -233.94053 0.00092186487 -0.00095080997 0.0041677283 -0.00045132373 -233.94053 0 2600 -233.94053 -233.94053 0.0016905232 0.0018023021 0.0004764596 0.0027928079 -233.94053 0 2700 -233.94053 -233.94053 0.00012801938 0.00070267372 -0.00045849916 0.00013988357 -233.94053 0 2800 -233.94053 -233.94053 3.1695417e-06 3.1840996e-05 1.212513e-05 -3.4457501e-05 -233.94053 0 2900 -233.94053 -233.94053 4.5565728e-06 1.7142805e-05 1.2723721e-05 -1.6196808e-05 -233.94053 0 3000 -233.94053 -233.94053 6.5020379e-08 -3.8538904e-07 3.9855927e-07 1.8189091e-07 -233.94053 0 3100 -233.94053 -233.94053 4.1111091e-09 -9.131706e-10 3.0449375e-08 -1.7202877e-08 -233.94053 0 3200 -233.94053 -233.94053 -3.1682887e-09 -4.2310475e-09 6.9492465e-10 -5.9687432e-09 -233.94053 0 3300 -233.94053 -233.94053 8.697903e-09 8.9357271e-10 1.457265e-08 1.0627486e-08 -233.94053 0 3322 -233.94053 -233.94053 -1.0005722e-09 -3.9824106e-09 -3.2051072e-09 4.1858011e-09 -233.94053 0 Loop time of 51.1738 on 1 procs for 3322 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.615327014 -233.940531896 -233.940531896 Force two-norm initial, final = 12.4008 1.52307e-11 Force max component initial, final = 11.4921 9.13141e-12 Final line search alpha, max atom move = 1 9.13141e-12 Iterations, force evaluations = 3322 6641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.03 | 40.03 | 40.03 | 0.0 | 78.22 Neigh | 6.7443 | 6.7443 | 6.7443 | 0.0 | 13.18 Comm | 1.6511 | 1.6511 | 1.6511 | 0.0 | 3.23 Output | 0.0013127 | 0.0013127 | 0.0013127 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.747 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27887 ave 27887 max 27887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27887 Ave neighs/atom = 240.405 Neighbor list builds = 1301 Dangerous builds = 827 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3322 -232.58822 -232.58822 1274.5882 981.02809 -2457.0804 5299.8171 -232.58822 0 3400 -233.40008 -233.40008 28.434818 416.39798 -135.45063 -195.6429 -233.40008 0 3500 -233.63716 -233.63716 61.752811 -267.66959 630.69185 -177.76383 -233.63716 0 3600 -233.88019 -233.88019 16.966122 -100.73801 -10.493066 162.12944 -233.88019 0 3700 -233.91943 -233.91943 54.977667 37.864211 18.152202 108.91659 -233.91943 0 3800 -233.92493 -233.92493 -13.363236 -0.26340184 -97.703591 57.877285 -233.92493 0 3900 -233.92781 -233.92781 -8.4812216 20.903586 -37.700392 -8.6468584 -233.92781 0 4000 -233.92906 -233.92906 3.8523478 2.9662188 7.6162601 0.97456441 -233.92906 0 4100 -233.92936 -233.92936 2.1577224 3.7480397 2.7811721 -0.056044399 -233.92936 0 4200 -233.92975 -233.92975 10.239491 7.3688497 14.048377 9.3012472 -233.92975 0 4300 -233.92993 -233.92993 0.086645066 2.3063848 -0.76047541 -1.2859742 -233.92993 0 4400 -233.92995 -233.92995 -0.59645968 -1.0496703 -0.13106635 -0.60864234 -233.92995 0 4500 -233.92996 -233.92996 -0.024372311 1.4695985 -0.73300476 -0.80971068 -233.92996 0 4600 -233.92997 -233.92997 0.056660668 0.053068164 0.042165525 0.074748313 -233.92997 0 4700 -233.92997 -233.92997 -3.0359713 -1.9410334 -3.8456049 -3.3212756 -233.92997 0 4800 -233.92997 -233.92997 0.013102518 -0.3179757 0.40067159 -0.043388331 -233.92997 0 4900 -233.92997 -233.92997 0.090178345 -0.23586227 0.58925746 -0.082860156 -233.92997 0 5000 -233.92997 -233.92997 -0.045819866 0.37949783 -0.6006929 0.083735471 -233.92997 0 5100 -233.92997 -233.92997 1.0578788 2.2179791 -1.1126511 2.0683085 -233.92997 0 5200 -233.92998 -233.92998 -0.0034371409 0.004874142 -0.030741542 0.015555977 -233.92998 0 5300 -233.92998 -233.92998 -0.0023531227 0.044810249 -0.0016196879 -0.050249929 -233.92998 0 5400 -233.92998 -233.92998 -0.018833944 -0.02858533 -0.0039009949 -0.024015508 -233.92998 0 5500 -233.92998 -233.92998 6.2484351e-05 0.00015957604 -3.8258117e-05 6.6135132e-05 -233.92998 0 5600 -233.92998 -233.92998 0.0015180405 0.0012149052 0.0015744664 0.0017647498 -233.92998 0 5700 -233.92998 -233.92998 9.5456547e-06 7.5637524e-06 1.6045017e-05 5.0281948e-06 -233.92998 0 5800 -233.92998 -233.92998 -2.1742424e-06 -3.1178578e-06 -3.2060206e-06 -1.9884862e-07 -233.92998 0 5900 -233.92998 -233.92998 6.1309887e-06 2.0824088e-06 7.4998161e-06 8.8107413e-06 -233.92998 0 6000 -233.92998 -233.92998 -3.4297829e-07 -1.5699695e-06 7.3894572e-07 -1.9791109e-07 -233.92998 0 6100 -233.92998 -233.92998 2.8406553e-08 -3.6226786e-08 4.2240517e-08 7.9205928e-08 -233.92998 0 6188 -233.92998 -233.92998 -7.6628938e-09 -5.9172313e-09 -1.969203e-09 -1.5102247e-08 -233.92998 0 Loop time of 42.1645 on 1 procs for 2866 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.588221229 -233.929975484 -233.929975484 Force two-norm initial, final = 13.5252 5.45499e-11 Force max component initial, final = 11.5619 3.29445e-11 Final line search alpha, max atom move = 1 3.29445e-11 Iterations, force evaluations = 2866 5730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.236 | 34.236 | 34.236 | 0.0 | 81.20 Neigh | 4.2812 | 4.2812 | 4.2812 | 0.0 | 10.15 Comm | 1.0165 | 1.0165 | 1.0165 | 0.0 | 2.41 Output | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.629 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 Neighbor list builds = 757 Dangerous builds = 459 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6188 -233.92998 -233.92998 -7.6423915e-09 -5.9422085e-09 -1.9606832e-09 -1.5024283e-08 -233.92998 0 6200 -233.92998 -233.92998 2.1989522e-11 1.156188e-09 -1.9117304e-10 -8.9904644e-10 -233.92998 0 6211 -233.92998 -233.92998 -2.3292213e-09 -2.3804899e-09 -2.3587322e-09 -2.2484417e-09 -233.92998 0 Loop time of 0.326402 on 1 procs for 23 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 = -233.929975484 -233.929975484 -233.929975484 Force two-norm initial, final = 4.39989e-11 1.15991e-11 Force max component initial, final = 3.27771e-11 5.1933e-12 Final line search alpha, max atom move = 1 5.1933e-12 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28077 | 0.28077 | 0.28077 | 0.0 | 86.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042003 | 0.042003 | 0.042003 | 0.0 | 12.87 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Other | | 0.00355 | | | 1.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6211 -233.91802 -233.91802 12.036634 -201.1589 192.33181 44.936992 -233.91802 0 6300 -233.91825 -233.91825 -0.4056977 -0.46535099 -0.64627567 -0.10546645 -233.91825 0 6400 -233.91825 -233.91825 0.16714617 0.17635819 0.31836131 0.0067190198 -233.91825 0 6500 -233.91825 -233.91825 -0.0040082244 0.044399668 0.012507067 -0.068931408 -233.91825 0 6600 -233.91825 -233.91825 -0.001657 0.0059825361 -0.0090380064 -0.0019155297 -233.91825 0 6700 -233.91825 -233.91825 -1.6078643e-05 -3.4503089e-05 -8.8585434e-05 7.4852594e-05 -233.91825 0 6800 -233.91825 -233.91825 -2.279671e-06 -4.2934343e-06 -1.3924601e-06 -1.1531186e-06 -233.91825 0 6900 -233.91825 -233.91825 -3.076523e-07 -1.2679046e-06 1.905261e-06 -1.5603133e-06 -233.91825 0 7000 -233.91825 -233.91825 -1.5230336e-09 -4.7991998e-09 2.709161e-09 -2.4790619e-09 -233.91825 0 7100 -233.91825 -233.91825 -3.9928248e-09 3.2364359e-09 -5.6358186e-09 -9.5790917e-09 -233.91825 0 7138 -233.91825 -233.91825 -1.4827479e-09 -3.175196e-09 9.4773221e-10 -2.22078e-09 -233.91825 0 Loop time of 12.4853 on 1 procs for 927 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 = -233.918022608 -233.918248121 -233.918248121 Force two-norm initial, final = 0.615643 1.2025e-11 Force max component initial, final = 0.43885 6.92974e-12 Final line search alpha, max atom move = 1 6.92974e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.225 | 11.225 | 11.225 | 0.0 | 89.91 Neigh | 0.15885 | 0.15885 | 0.15885 | 0.0 | 1.27 Comm | 0.32423 | 0.32423 | 0.32423 | 0.0 | 2.60 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.022319 | 0.022319 | 0.022319 | 0.0 | 0.18 Other | | 0.7542 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27690 ave 27690 max 27690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27690 Ave neighs/atom = 238.707 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7138 -233.88756 -233.88756 30.973497 -207.68136 185.19613 115.40572 -233.88756 0 7200 -233.88808 -233.88808 -6.832467 -5.0498071 -7.0884612 -8.3591326 -233.88808 0 7300 -233.88809 -233.88809 0.10648512 -0.13149401 0.41526864 0.035680712 -233.88809 0 7400 -233.88809 -233.88809 0.13608054 0.022733623 -0.2468478 0.63235578 -233.88809 0 7500 -233.88809 -233.88809 0.013091133 -0.00086115448 0.088963008 -0.048828455 -233.88809 0 7600 -233.88809 -233.88809 0.0002862017 0.004739805 -0.0022117227 -0.0016694772 -233.88809 0 7700 -233.88809 -233.88809 -0.00019240622 -0.00011207864 -0.00021533003 -0.00024980997 -233.88809 0 7705 -233.88809 -233.88809 -0.0007731287 -0.00061823243 -0.00089446684 -0.00080668681 -233.88809 0 Loop time of 7.7977 on 1 procs for 567 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.887558657 -233.888093328 -233.888093328 Force two-norm initial, final = 0.660197 3.05664e-06 Force max component initial, final = 0.453092 1.95097e-06 Final line search alpha, max atom move = 1 1.95097e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8994 | 6.8994 | 6.8994 | 0.0 | 88.48 Neigh | 0.19303 | 0.19303 | 0.19303 | 0.0 | 2.48 Comm | 0.1146 | 0.1146 | 0.1146 | 0.0 | 1.47 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.01 Other | | 0.5893 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27836 ave 27836 max 27836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27836 Ave neighs/atom = 239.966 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7705 -233.84666 -233.84666 36.891269 -209.74154 167.83652 152.57883 -233.84666 0 7800 -233.84745 -233.84745 -1.7033906 -4.4884942 0.77522142 -1.3968991 -233.84745 0 7900 -233.84746 -233.84746 0.25681704 0.54689133 -0.59358593 0.81714571 -233.84746 0 8000 -233.84746 -233.84746 0.72257496 0.3361853 0.87437253 0.95716705 -233.84746 0 8100 -233.84746 -233.84746 -0.0051626091 0.01815048 -0.015166014 -0.018472293 -233.84746 0 8200 -233.84746 -233.84746 0.003224122 -0.0032691135 0.011648454 0.0012930257 -233.84746 0 8300 -233.84746 -233.84746 -0.0021677024 -0.0016262139 -0.0035416398 -0.0013352534 -233.84746 0 8400 -233.84746 -233.84746 0.0059365141 0.0097485353 0.0036242623 0.0044367446 -233.84746 0 8500 -233.84746 -233.84746 1.7928384e-06 5.8378345e-05 5.9105545e-05 -0.00011210537 -233.84746 0 8600 -233.84746 -233.84746 -4.3298828e-08 -6.4533603e-08 -5.0272855e-08 -1.5090026e-08 -233.84746 0 8611 -233.84746 -233.84746 -5.3579758e-09 -1.1896815e-07 -1.6915924e-08 1.1981015e-07 -233.84746 0 Loop time of 12.4294 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 = -233.84665628 -233.847458586 -233.847458586 Force two-norm initial, final = 0.679158 4.13837e-10 Force max component initial, final = 0.457619 2.61381e-10 Final line search alpha, max atom move = 1 2.61381e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.055 | 11.055 | 11.055 | 0.0 | 88.94 Neigh | 0.33251 | 0.33251 | 0.33251 | 0.0 | 2.68 Comm | 0.23169 | 0.23169 | 0.23169 | 0.0 | 1.86 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.0018446 | 0.0018446 | 0.0018446 | 0.0 | 0.01 Other | | 0.8078 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27804 ave 27804 max 27804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27804 Ave neighs/atom = 239.69 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8611 -233.8031 -233.8031 45.216389 -178.75696 145.89927 168.50685 -233.8031 0 8700 -233.80397 -233.80397 3.2431494 2.410273 4.3778856 2.9412897 -233.80397 0 8800 -233.80398 -233.80398 -0.27039732 -1.1057392 0.78742693 -0.49287969 -233.80398 0 8900 -233.80399 -233.80399 0.14889251 1.0218196 -1.1603526 0.58521052 -233.80399 0 9000 -233.80399 -233.80399 0.21504226 0.023229054 0.31439671 0.30750101 -233.80399 0 9100 -233.80399 -233.80399 -0.0044131627 -0.015607679 0.055586529 -0.053218338 -233.80399 0 9200 -233.80399 -233.80399 0.0042999879 -0.018912287 0.00556614 0.02624611 -233.80399 0 9300 -233.80399 -233.80399 -0.0022049534 -0.00024128836 0.0062205241 -0.012594096 -233.80399 0 9400 -233.80399 -233.80399 9.6317364e-06 9.0865485e-06 9.9385521e-06 9.8701086e-06 -233.80399 0 9500 -233.80399 -233.80399 1.1125477e-09 7.4671376e-10 9.2698231e-10 1.6639472e-09 -233.80399 0 9568 -233.80399 -233.80399 -1.9730443e-10 -2.9925089e-10 -9.7488336e-10 6.8222098e-10 -233.80399 0 Loop time of 13.2894 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.803101146 -233.803985605 -233.803985605 Force two-norm initial, final = 0.62991 2.97878e-12 Force max component initial, final = 0.39005 2.12699e-12 Final line search alpha, max atom move = 1 2.12699e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.311 | 11.311 | 11.311 | 0.0 | 85.11 Neigh | 0.57237 | 0.57237 | 0.57237 | 0.0 | 4.31 Comm | 0.47311 | 0.47311 | 0.47311 | 0.0 | 3.56 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.038708 | 0.038708 | 0.038708 | 0.0 | 0.29 Other | | 0.8941 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27819 ave 27819 max 27819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27819 Ave neighs/atom = 239.819 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 : 9568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9568 -233.76314 -233.76314 39.209512 -154.3628 121.25823 150.73311 -233.76314 0 9600 -233.7638 -233.7638 8.9348468 1.5211862 14.62689 10.656464 -233.7638 0 9700 -233.76386 -233.76386 -0.31126829 0.40258119 -0.29679649 -1.0395896 -233.76386 0 9800 -233.76386 -233.76386 0.0086202966 0.59989902 0.46794562 -1.0419838 -233.76386 0 9900 -233.76386 -233.76386 0.092896246 -0.0064645205 -0.24684996 0.53200321 -233.76386 0 10000 -233.76386 -233.76386 0.0033789196 -0.02270518 0.044964246 -0.012122307 -233.76386 0 10100 -233.76386 -233.76386 0.00026003574 0.0011555079 -0.00024636683 -0.00012903384 -233.76386 0 10148 -233.76386 -233.76386 9.8609041e-05 -0.00046066825 0.00082783929 -7.1343924e-05 -233.76386 0 Loop time of 8.23611 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.763137078 -233.763861699 -233.763861699 Force two-norm initial, final = 0.546442 2.24981e-06 Force max component initial, final = 0.336857 1.80642e-06 Final line search alpha, max atom move = 1 1.80642e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0146 | 7.0146 | 7.0146 | 0.0 | 85.17 Neigh | 0.44907 | 0.44907 | 0.44907 | 0.0 | 5.45 Comm | 0.21623 | 0.21623 | 0.21623 | 0.0 | 2.63 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.01 Other | | 0.5548 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27858 ave 27858 max 27858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27858 Ave neighs/atom = 240.155 Neighbor list builds = 85 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 : 10148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10148 -233.73106 -233.73106 37.210301 -109.33919 91.424428 129.54567 -233.73106 0 10200 -233.73153 -233.73153 -0.81307617 2.5949366 -3.0293712 -2.0047939 -233.73153 0 10300 -233.73154 -233.73154 -1.9451589 2.4718445 -4.5845556 -3.7227656 -233.73154 0 10400 -233.73155 -233.73155 0.02690636 -1.1472827 0.86687752 0.36112424 -233.73155 0 10500 -233.73155 -233.73155 0.27486285 0.32997294 -0.012179544 0.50679515 -233.73155 0 10600 -233.73155 -233.73155 -0.13403632 -0.081884995 -0.2013891 -0.11883486 -233.73155 0 10700 -233.73155 -233.73155 -0.22351483 -0.3654391 -0.04957628 -0.25552912 -233.73155 0 10800 -233.73155 -233.73155 -0.12465005 -0.092166042 -0.11539405 -0.16639006 -233.73155 0 10900 -233.73155 -233.73155 -0.0047576407 -0.018099363 0.013101737 -0.0092752959 -233.73155 0 11000 -233.73155 -233.73155 -5.4687018e-05 -0.00013866739 -0.00013541463 0.00011002097 -233.73155 0 11075 -233.73155 -233.73155 3.1387008e-08 -2.9647841e-07 7.0912409e-07 -3.1848466e-07 -233.73155 0 Loop time of 12.9874 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.731058995 -233.731548237 -233.731548237 Force two-norm initial, final = 0.425788 3.30444e-09 Force max component initial, final = 0.282727 1.54759e-09 Final line search alpha, max atom move = 1 1.54759e-09 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.186 | 11.186 | 11.186 | 0.0 | 86.13 Neigh | 0.60148 | 0.60148 | 0.60148 | 0.0 | 4.63 Comm | 0.35412 | 0.35412 | 0.35412 | 0.0 | 2.73 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0018904 | 0.0018904 | 0.0018904 | 0.0 | 0.01 Other | | 0.8439 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27842 ave 27842 max 27842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27842 Ave neighs/atom = 240.017 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11075 -233.70989 -233.70989 19.893049 -72.49861 54.178732 77.999024 -233.70989 0 11100 -233.71007 -233.71007 0.63681154 -0.58414519 1.3366197 1.1579601 -233.71007 0 11200 -233.71009 -233.71009 -0.052922138 -0.04335243 -0.020141502 -0.095272481 -233.71009 0 11300 -233.71009 -233.71009 -0.036364337 0.0018467906 -0.088559166 -0.022380636 -233.71009 0 11400 -233.71009 -233.71009 -0.023301857 0.011227311 -0.017914587 -0.063218296 -233.71009 0 11500 -233.71009 -233.71009 -0.0013155604 -0.00097327036 -0.0017792829 -0.001194128 -233.71009 0 11535 -233.71009 -233.71009 4.9125412e-05 -4.0131988e-05 -1.2431807e-05 0.00019994003 -233.71009 0 Loop time of 6.31664 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.709886913 -233.710087013 -233.710087013 Force two-norm initial, final = 0.264562 4.46533e-07 Force max component initial, final = 0.170244 4.36383e-07 Final line search alpha, max atom move = 1 4.36383e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.603 | 5.603 | 5.603 | 0.0 | 88.70 Neigh | 0.14322 | 0.14322 | 0.14322 | 0.0 | 2.27 Comm | 0.12822 | 0.12822 | 0.12822 | 0.0 | 2.03 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.01 Other | | 0.4411 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27864 ave 27864 max 27864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27864 Ave neighs/atom = 240.207 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 : 11535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11535 -233.70127 -233.70127 7.6132218 -31.50355 20.750261 33.592954 -233.70127 0 11600 -233.70131 -233.70131 0.47308556 1.052682 0.51478031 -0.14820567 -233.70131 0 11700 -233.70131 -233.70131 0.036307388 0.088971865 0.086636679 -0.066686381 -233.70131 0 11800 -233.70131 -233.70131 -0.14031733 0.13036069 -0.19122036 -0.36009231 -233.70131 0 11900 -233.70131 -233.70131 0.007646709 0.022293574 -0.016039389 0.016685943 -233.70131 0 12000 -233.70131 -233.70131 -0.00045429168 -0.00023762849 -0.00063643652 -0.00048881002 -233.70131 0 12100 -233.70131 -233.70131 -7.7743094e-07 1.3281091e-07 -8.22865e-07 -1.6422387e-06 -233.70131 0 12200 -233.70131 -233.70131 -3.0350957e-08 -3.0132532e-08 -2.4371159e-08 -3.6549181e-08 -233.70131 0 12300 -233.70131 -233.70131 1.3251113e-09 1.3358843e-09 -1.2191231e-09 3.8585728e-09 -233.70131 0 12381 -233.70131 -233.70131 -2.4166033e-09 -3.8479982e-09 -1.5734951e-09 -1.8283166e-09 -233.70131 0 Loop time of 11.3607 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701273886 -233.7013135 -233.7013135 Force two-norm initial, final = 0.111966 1.00405e-11 Force max component initial, final = 0.0733253 8.39978e-12 Final line search alpha, max atom move = 1 8.39978e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.361 | 10.361 | 10.361 | 0.0 | 91.20 Neigh | 0.090055 | 0.090055 | 0.090055 | 0.0 | 0.79 Comm | 0.16341 | 0.16341 | 0.16341 | 0.0 | 1.44 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.02208 | 0.02208 | 0.02208 | 0.0 | 0.19 Other | | 0.7239 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27862 ave 27862 max 27862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27862 Ave neighs/atom = 240.19 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 : 12381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12381 -233.70632 -233.70632 0.036638152 25.343625 -10.74684 -14.486871 -233.70632 0 12400 -233.70633 -233.70633 0.66156939 -0.033150429 1.164549 0.85330958 -233.70633 0 12500 -233.70633 -233.70633 -0.0016768702 -0.035827672 0.034026927 -0.0032298662 -233.70633 0 12600 -233.70633 -233.70633 -0.011503018 -0.0048526064 -0.044062021 0.014405574 -233.70633 0 12700 -233.70633 -233.70633 0.00035239615 0.0027669597 0.0021813966 -0.0038911679 -233.70633 0 12714 -233.70633 -233.70633 0.0012544681 0.0018535596 -0.0026952825 0.004605127 -233.70633 0 Loop time of 4.50101 on 1 procs for 333 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.706318859 -233.70633177 -233.70633177 Force two-norm initial, final = 0.068865 1.23608e-05 Force max component initial, final = 0.0553201 1.00522e-05 Final line search alpha, max atom move = 1 1.00522e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0562 | 4.0562 | 4.0562 | 0.0 | 90.12 Neigh | 0.02367 | 0.02367 | 0.02367 | 0.0 | 0.53 Comm | 0.079306 | 0.079306 | 0.079306 | 0.0 | 1.76 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.02 Other | | 0.341 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27884 ave 27884 max 27884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27884 Ave neighs/atom = 240.379 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 : 12714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12714 -233.72444 -233.72444 -15.312554 62.888069 -43.701217 -65.124514 -233.72444 0 12800 -233.72458 -233.72458 0.21180608 -0.65241389 0.010177097 1.277655 -233.72458 0 12900 -233.72458 -233.72458 0.0065853437 -0.28961711 -0.022373838 0.33174698 -233.72458 0 13000 -233.72458 -233.72458 -0.017262217 0.0015645072 -0.038489226 -0.014861931 -233.72458 0 13100 -233.72458 -233.72458 -0.008644631 -0.0072045346 -0.014467953 -0.0042614054 -233.72458 0 13200 -233.72458 -233.72458 -0.00015202257 -0.00013639318 -0.00010161788 -0.00021805665 -233.72458 0 13300 -233.72458 -233.72458 -3.2458359e-08 3.5551973e-10 2.2974916e-07 -3.2747976e-07 -233.72458 0 13369 -233.72458 -233.72458 1.6515994e-09 9.3489839e-10 6.1469348e-09 -2.127035e-09 -233.72458 0 Loop time of 8.9728 on 1 procs for 655 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.724443185 -233.724584308 -233.724584308 Force two-norm initial, final = 0.22246 1.7116e-11 Force max component initial, final = 0.142154 1.34178e-11 Final line search alpha, max atom move = 1 1.34178e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.085 | 8.085 | 8.085 | 0.0 | 90.11 Neigh | 0.12907 | 0.12907 | 0.12907 | 0.0 | 1.44 Comm | 0.17963 | 0.17963 | 0.17963 | 0.0 | 2.00 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0012977 | 0.0012977 | 0.0012977 | 0.0 | 0.01 Other | | 0.5776 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 13369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13369 -233.75401 -233.75401 -30.362074 96.249399 -75.306853 -112.02877 -233.75401 0 13400 -233.75436 -233.75436 -7.5347537 -4.3220415 -5.1469593 -13.13526 -233.75436 0 13500 -233.75439 -233.75439 0.58709471 -6.0231026 4.218922 3.5654647 -233.75439 0 13600 -233.7544 -233.7544 -0.10199039 0.17813589 -0.14389507 -0.34021199 -233.7544 0 13700 -233.7544 -233.7544 -0.35936227 -0.0056718956 -0.90895951 -0.16345541 -233.7544 0 13800 -233.7544 -233.7544 0.0026561376 -0.0018747661 -0.026264529 0.036107708 -233.7544 0 13900 -233.7544 -233.7544 -0.014444758 -0.00086786194 0.0088018933 -0.051268305 -233.7544 0 14000 -233.7544 -233.7544 -0.00072691184 0.0037921089 0.0056969094 -0.011669754 -233.7544 0 14100 -233.7544 -233.7544 -0.00097728678 -0.0010669986 -0.0009482528 -0.00091660895 -233.7544 0 14200 -233.7544 -233.7544 2.4382307e-08 -3.7922897e-07 4.4422476e-07 8.1511348e-09 -233.7544 0 14284 -233.7544 -233.7544 -1.653658e-09 -1.0385002e-08 4.252799e-09 1.1712288e-09 -233.7544 0 Loop time of 12.5931 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.75401204 -233.754396827 -233.754396827 Force two-norm initial, final = 0.366757 4.77332e-11 Force max component initial, final = 0.244527 2.26625e-11 Final line search alpha, max atom move = 1 2.26625e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.105 | 11.105 | 11.105 | 0.0 | 88.18 Neigh | 0.38359 | 0.38359 | 0.38359 | 0.0 | 3.05 Comm | 0.20709 | 0.20709 | 0.20709 | 0.0 | 1.64 Output | 0.016682 | 0.016682 | 0.016682 | 0.0 | 0.13 Modify | 0.0018423 | 0.0018423 | 0.0018423 | 0.0 | 0.01 Other | | 0.8787 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 14284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14284 -233.79223 -233.79223 -38.760451 133.09406 -105.11444 -144.26098 -233.79223 0 14300 -233.79278 -233.79278 9.2450401 15.703098 1.5972544 10.434768 -233.79278 0 14400 -233.79288 -233.79288 1.0540297 1.996636 0.7978051 0.36764808 -233.79288 0 14500 -233.79288 -233.79288 0.1926929 0.013092003 0.64964526 -0.084658558 -233.79288 0 14600 -233.79288 -233.79288 -0.0049675342 -0.030216095 0.084978236 -0.069664743 -233.79288 0 14693 -233.79288 -233.79288 -0.00080336591 -0.0074712566 0.0050651007 -3.9418275e-06 -233.79288 0 Loop time of 5.83944 on 1 procs for 409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.792230138 -233.792880943 -233.792880943 Force two-norm initial, final = 0.492005 2.34282e-05 Force max component initial, final = 0.314856 1.63014e-05 Final line search alpha, max atom move = 1 1.63014e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9261 | 4.9261 | 4.9261 | 0.0 | 84.36 Neigh | 0.3015 | 0.3015 | 0.3015 | 0.0 | 5.16 Comm | 0.24213 | 0.24213 | 0.24213 | 0.0 | 4.15 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.01 Other | | 0.3688 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 14693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14693 -233.83505 -233.83505 -46.33289 164.31362 -135.38191 -167.93039 -233.83505 0 14700 -233.83565 -233.83565 5.5252054 11.811245 9.4775384 -4.7131672 -233.83565 0 14800 -233.83592 -233.83592 0.89426229 1.1815201 0.65697775 0.84428898 -233.83592 0 14900 -233.83593 -233.83593 -0.34872134 -0.011789549 -0.35209744 -0.68227704 -233.83593 0 15000 -233.83593 -233.83593 -0.066545455 0.16331589 -0.4329199 0.069967645 -233.83593 0 15100 -233.83593 -233.83593 -0.0074796463 -0.0049953803 -0.0085623899 -0.0088811686 -233.83593 0 15200 -233.83593 -233.83593 -0.0033897334 -0.0032836247 -0.0036990059 -0.0031865697 -233.83593 0 15300 -233.83593 -233.83593 -6.0225368e-06 -4.3828999e-06 -1.3875322e-05 1.9061162e-07 -233.83593 0 15325 -233.83593 -233.83593 3.5060974e-06 7.1095779e-06 3.6507842e-07 3.0436357e-06 -233.83593 0 Loop time of 8.97792 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.835053895 -233.835928622 -233.835928622 Force two-norm initial, final = 0.598073 2.5388e-08 Force max component initial, final = 0.36648 1.55094e-08 Final line search alpha, max atom move = 1 1.55094e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6241 | 7.6241 | 7.6241 | 0.0 | 84.92 Neigh | 0.52974 | 0.52974 | 0.52974 | 0.0 | 5.90 Comm | 0.12149 | 0.12149 | 0.12149 | 0.0 | 1.35 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.017672 | 0.017672 | 0.017672 | 0.0 | 0.20 Other | | 0.6846 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27912 ave 27912 max 27912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27912 Ave neighs/atom = 240.621 Neighbor list builds = 88 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 : 15325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15325 -233.8771 -233.8771 -39.852814 192.97428 -156.90468 -155.62804 -233.8771 0 15400 -233.87794 -233.87794 -5.5989563 -5.3206187 -6.436423 -5.0398271 -233.87794 0 15500 -233.87795 -233.87795 1.3656162 1.9621537 0.70226169 1.4324333 -233.87795 0 15600 -233.87795 -233.87795 0.37902571 0.2595641 0.88284642 -0.0053333934 -233.87795 0 15700 -233.87796 -233.87796 0.047083397 0.089994584 0.13533985 -0.084084243 -233.87796 0 15800 -233.87796 -233.87796 0.073268663 -0.0086803196 0.1575781 0.070908204 -233.87796 0 15900 -233.87796 -233.87796 0.00041251308 -0.017542207 0.01885102 -7.1274083e-05 -233.87796 0 16000 -233.87796 -233.87796 0.0006032524 -0.054962212 0.054266329 0.0025056402 -233.87796 0 16100 -233.87796 -233.87796 9.7782868e-05 1.8757713e-05 9.8954254e-05 0.00017563664 -233.87796 0 16200 -233.87796 -233.87796 1.0082235e-06 1.3907401e-06 1.0441757e-06 5.8975473e-07 -233.87796 0 16300 -233.87796 -233.87796 3.8338298e-08 4.9546189e-08 3.3981085e-08 3.148762e-08 -233.87796 0 16343 -233.87796 -233.87796 9.8895174e-10 2.8660991e-09 -3.9556971e-09 4.0564532e-09 -233.87796 0 Loop time of 14.0003 on 1 procs for 1018 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.87710058 -233.877955506 -233.877955506 Force two-norm initial, final = 0.645663 1.54152e-11 Force max component initial, final = 0.421085 8.85227e-12 Final line search alpha, max atom move = 1 8.85227e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.358 | 12.358 | 12.358 | 0.0 | 88.27 Neigh | 0.3344 | 0.3344 | 0.3344 | 0.0 | 2.39 Comm | 0.41285 | 0.41285 | 0.41285 | 0.0 | 2.95 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0020728 | 0.0020728 | 0.0020728 | 0.0 | 0.01 Other | | 0.8929 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16343 -233.91143 -233.91143 -38.817057 198.98618 -178.1113 -137.32604 -233.91143 0 16400 -233.91204 -233.91204 7.1994097 8.3013652 6.9345508 6.3623131 -233.91204 0 16500 -233.91207 -233.91207 2.2749111 2.4584559 4.3385217 0.027755626 -233.91207 0 16600 -233.91207 -233.91207 0.22658235 0.61014111 0.78363809 -0.71403216 -233.91207 0 16700 -233.91207 -233.91207 -0.43773787 -0.077896687 -1.569805 0.33448809 -233.91207 0 16800 -233.91207 -233.91207 0.024952469 0.24023535 -0.019654906 -0.14572304 -233.91207 0 16900 -233.91207 -233.91207 0.025266785 0.035898767 0.00293122 0.036970367 -233.91207 0 17000 -233.91207 -233.91207 -0.0015385822 -0.011032118 -0.02123402 0.027650392 -233.91207 0 17100 -233.91207 -233.91207 -0.027696392 -0.03406058 -0.021779309 -0.027249287 -233.91207 0 17200 -233.91207 -233.91207 -0.00026424178 -0.00020231674 -0.00034660689 -0.00024380171 -233.91207 0 17300 -233.91207 -233.91207 -3.4400748e-07 1.3299518e-07 -7.2009765e-07 -4.4491998e-07 -233.91207 0 17400 -233.91207 -233.91207 3.0290328e-10 -1.9884751e-09 1.604244e-09 1.2929409e-09 -233.91207 0 17481 -233.91207 -233.91207 -5.4439428e-09 -8.4797788e-10 -1.0901278e-08 -4.5825723e-09 -233.91207 0 Loop time of 15.8201 on 1 procs for 1138 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.911426698 -233.912073369 -233.912073369 Force two-norm initial, final = 0.658826 2.76656e-11 Force max component initial, final = 0.434156 2.37896e-11 Final line search alpha, max atom move = 1 2.37896e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.858 | 13.858 | 13.858 | 0.0 | 87.60 Neigh | 0.33839 | 0.33839 | 0.33839 | 0.0 | 2.14 Comm | 0.389 | 0.389 | 0.389 | 0.0 | 2.46 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.0022531 | 0.0022531 | 0.0022531 | 0.0 | 0.01 Other | | 1.232 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27761 ave 27761 max 27761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27761 Ave neighs/atom = 239.319 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 : 17481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17481 -233.92983 -233.92983 -22.872083 199.84322 -190.59572 -77.863751 -233.92983 0 17500 -233.93012 -233.93012 -1.8313674 0.97135485 -3.0302487 -3.4352085 -233.93012 0 17600 -233.93015 -233.93015 1.1591758 1.6083512 1.1085966 0.76057956 -233.93015 0 17700 -233.93015 -233.93015 0.13190947 0.11397873 0.055284756 0.22646493 -233.93015 0 17800 -233.93015 -233.93015 0.17799615 0.24776644 0.08498899 0.20123303 -233.93015 0 17900 -233.93015 -233.93015 -0.069382022 0.010757365 -0.095133352 -0.12377008 -233.93015 0 18000 -233.93015 -233.93015 0.0027378735 0.005762152 0.002055618 0.00039585043 -233.93015 0 18100 -233.93015 -233.93015 -0.0061676805 -0.0068585804 -0.0037805306 -0.0078639305 -233.93015 0 18200 -233.93015 -233.93015 0.0094795899 0.01336116 0.0070280677 0.0080495417 -233.93015 0 18300 -233.93015 -233.93015 2.7530471e-07 2.0450375e-06 -4.4347749e-06 3.2156515e-06 -233.93015 0 18400 -233.93015 -233.93015 3.5328376e-09 5.4801855e-08 -3.5303407e-08 -8.8999353e-09 -233.93015 0 18479 -233.93015 -233.93015 -2.3924934e-10 -8.0767341e-10 -2.2850742e-09 2.3749996e-09 -233.93015 0 Loop time of 13.6348 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.929829908 -233.930150447 -233.930150447 Force two-norm initial, final = 0.627176 1.29811e-11 Force max component initial, final = 0.435986 5.1816e-12 Final line search alpha, max atom move = 1 5.1816e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.305 | 12.305 | 12.305 | 0.0 | 90.25 Neigh | 0.17368 | 0.17368 | 0.17368 | 0.0 | 1.27 Comm | 0.29128 | 0.29128 | 0.29128 | 0.0 | 2.14 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.0020139 | 0.0020139 | 0.0020139 | 0.0 | 0.01 Other | | 0.8624 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27766 ave 27766 max 27766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27766 Ave neighs/atom = 239.362 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 : 18479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18479 -233.9246 -233.9246 10.64128 192.3895 -192.41455 31.94889 -233.9246 0 18500 -233.92478 -233.92478 0.69974589 0.20100166 -0.61565369 2.5138897 -233.92478 0 18600 -233.92479 -233.92479 0.38013258 1.6761548 -1.6520863 1.1163293 -233.92479 0 18700 -233.92479 -233.92479 0.069458091 0.0093884403 0.064122123 0.13486371 -233.92479 0 18800 -233.92479 -233.92479 0.022772235 0.013448465 0.048012878 0.0068553622 -233.92479 0 18820 -233.92479 -233.92479 0.00027867323 0.00012774015 0.00021171627 0.00049656327 -233.92479 0 Loop time of 4.71499 on 1 procs for 341 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.924595362 -233.92479103 -233.92479103 Force two-norm initial, final = 0.598014 2.01848e-06 Force max component initial, final = 0.419757 1.08325e-06 Final line search alpha, max atom move = 1 1.08325e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1268 | 4.1268 | 4.1268 | 0.0 | 87.53 Neigh | 0.12009 | 0.12009 | 0.12009 | 0.0 | 2.55 Comm | 0.096885 | 0.096885 | 0.096885 | 0.0 | 2.05 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.01 Other | | 0.3703 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27749 ave 27749 max 27749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27749 Ave neighs/atom = 239.216 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 : 18820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18820 -233.88974 -233.88974 34.646416 158.53044 -187.25991 132.66871 -233.88974 0 18900 -233.89038 -233.89038 -0.5292831 4.0132059 -2.6759856 -2.9250696 -233.89038 0 19000 -233.8904 -233.8904 -0.37397539 0.71002825 -0.12533224 -1.7066222 -233.8904 0 19100 -233.8904 -233.8904 -0.098472701 -0.30278837 -0.13240027 0.13977053 -233.8904 0 19200 -233.8904 -233.8904 -0.10414609 -0.15116824 -0.13486049 -0.026409545 -233.8904 0 19300 -233.8904 -233.8904 0.015249498 -0.00046612684 -0.061426001 0.10764062 -233.8904 0 19400 -233.8904 -233.8904 0.0075968375 0.008154933 0.0018555348 0.012780045 -233.8904 0 19500 -233.8904 -233.8904 -0.0024206792 -0.02266038 -0.011269286 0.026667629 -233.8904 0 19600 -233.8904 -233.8904 0.00010677703 0.00013468122 0.00011533279 7.0317073e-05 -233.8904 0 19700 -233.8904 -233.8904 4.7998119e-09 -1.8175677e-07 2.0697449e-07 -1.0818285e-08 -233.8904 0 19800 -233.8904 -233.8904 -2.6084848e-08 -4.2857048e-08 -1.7130249e-08 -1.8267247e-08 -233.8904 0 19876 -233.8904 -233.8904 -3.4276862e-10 -1.8942588e-09 -5.5776734e-12 8.7153061e-10 -233.8904 0 Loop time of 14.7568 on 1 procs for 1056 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 = -233.889739477 -233.890397416 -233.890397416 Force two-norm initial, final = 0.613013 4.74463e-12 Force max component initial, final = 0.408522 4.13174e-12 Final line search alpha, max atom move = 1 4.13174e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.146 | 13.146 | 13.146 | 0.0 | 89.09 Neigh | 0.37897 | 0.37897 | 0.37897 | 0.0 | 2.57 Comm | 0.31889 | 0.31889 | 0.31889 | 0.0 | 2.16 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.0021143 | 0.0021143 | 0.0021143 | 0.0 | 0.01 Other | | 0.91 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27773 ave 27773 max 27773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27773 Ave neighs/atom = 239.422 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19876 -233.82312 -233.82312 71.680086 119.79558 -172.59609 267.84077 -233.82312 0 19900 -233.82495 -233.82495 -37.055497 -50.619426 -12.42657 -48.120496 -233.82495 0 20000 -233.82516 -233.82516 -1.4297882 -0.33980031 -1.2862297 -2.6633347 -233.82516 0 20100 -233.82516 -233.82516 -0.071513808 0.2138882 -0.012712375 -0.41571725 -233.82516 0 20200 -233.82516 -233.82516 -0.21876649 0.99768433 -1.1030434 -0.55094036 -233.82516 0 20300 -233.82516 -233.82516 0.0017387667 0.0048988783 0.0043122407 -0.0039948191 -233.82516 0 20400 -233.82516 -233.82516 -9.1021503e-05 0.0012872129 -0.001561505 1.2275617e-06 -233.82516 0 20500 -233.82516 -233.82516 -5.2586305e-06 -7.4694522e-06 -7.1163518e-06 -1.1900876e-06 -233.82516 0 20600 -233.82516 -233.82516 7.7033551e-07 8.101571e-07 7.9334382e-07 7.0750562e-07 -233.82516 0 20700 -233.82516 -233.82516 -5.9369167e-09 -8.9548923e-09 -1.0813911e-08 1.9580528e-09 -233.82516 0 20800 -233.82516 -233.82516 -3.190757e-09 -5.0152862e-09 -4.6852121e-09 1.2822725e-10 -233.82516 0 20833 -233.82516 -233.82516 1.5652123e-09 2.7948783e-09 2.7107308e-09 -8.099722e-10 -233.82516 0 Loop time of 14.1001 on 1 procs for 957 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 = -233.823123071 -233.825159702 -233.825159702 Force two-norm initial, final = 0.755883 1.17446e-11 Force max component initial, final = 0.584361 6.09782e-12 Final line search alpha, max atom move = 1 6.09782e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.28 | 12.28 | 12.28 | 0.0 | 87.09 Neigh | 0.35485 | 0.35485 | 0.35485 | 0.0 | 2.52 Comm | 0.35746 | 0.35746 | 0.35746 | 0.0 | 2.54 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0020201 | 0.0020201 | 0.0020201 | 0.0 | 0.01 Other | | 1.105 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27744 ave 27744 max 27744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27744 Ave neighs/atom = 239.172 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20833 -233.72728 -233.72728 97.187134 64.942293 -152.03448 378.65359 -233.72728 0 20900 -233.73121 -233.73121 -1.5071673 4.4643044 -6.0420909 -2.9437152 -233.73121 0 21000 -233.73128 -233.73128 0.5646276 0.59366213 0.62264891 0.47757177 -233.73128 0 21100 -233.73129 -233.73129 0.22622261 0.012105211 0.01320206 0.65336055 -233.73129 0 21200 -233.73129 -233.73129 -0.48507783 -0.52382852 -0.61910572 -0.31229926 -233.73129 0 21300 -233.73129 -233.73129 0.1696793 -0.12773889 0.14601106 0.49076573 -233.73129 0 21400 -233.73129 -233.73129 0.082719805 0.17388428 0.15710153 -0.082826391 -233.73129 0 21500 -233.73129 -233.73129 -0.0035384701 -0.0020200455 0.011574491 -0.020169856 -233.73129 0 21600 -233.73129 -233.73129 0.00099557176 0.0043082672 -0.001799036 0.00047748406 -233.73129 0 21700 -233.73129 -233.73129 1.7554487e-05 2.3097596e-05 4.5074295e-05 -1.550843e-05 -233.73129 0 21748 -233.73129 -233.73129 1.6047439e-05 3.7846997e-05 -0.00010752055 0.00011781587 -233.73129 0 Loop time of 13.7261 on 1 procs for 915 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 = -233.727281822 -233.73128589 -233.73128589 Force two-norm initial, final = 0.924292 3.58633e-07 Force max component initial, final = 0.826265 2.5704e-07 Final line search alpha, max atom move = 1 2.5704e-07 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.845 | 11.845 | 11.845 | 0.0 | 86.30 Neigh | 0.6827 | 0.6827 | 0.6827 | 0.0 | 4.97 Comm | 0.31871 | 0.31871 | 0.31871 | 0.0 | 2.32 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.018287 | 0.018287 | 0.018287 | 0.0 | 0.13 Other | | 0.8607 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27742 ave 27742 max 27742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27742 Ave neighs/atom = 239.155 Neighbor list builds = 117 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 : 21748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21748 -233.60855 -233.60855 122.75364 12.8619 -127.63706 483.03608 -233.60855 0 21800 -233.61456 -233.61456 -2.1718187 -3.5820872 -3.5150383 0.58166934 -233.61456 0 21900 -233.61473 -233.61473 1.2356375 1.1018471 -1.902684 4.5077493 -233.61473 0 22000 -233.61474 -233.61474 0.28235658 -0.099701971 -0.091666521 1.0384382 -233.61474 0 22100 -233.61475 -233.61475 -0.049442827 -0.62984838 0.30242884 0.17909106 -233.61475 0 22164 -233.61475 -233.61475 0.00093673955 0.0044806375 -0.012276443 0.010606024 -233.61475 0 Loop time of 6.99789 on 1 procs for 416 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 = -233.608547302 -233.614745999 -233.614745999 Force two-norm initial, final = 1.12058 3.93696e-05 Force max component initial, final = 1.05428 2.68066e-05 Final line search alpha, max atom move = 1 2.68066e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3265 | 5.3265 | 5.3265 | 0.0 | 76.12 Neigh | 1.1063 | 1.1063 | 1.1063 | 0.0 | 15.81 Comm | 0.19458 | 0.19458 | 0.19458 | 0.0 | 2.78 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.017272 | 0.017272 | 0.017272 | 0.0 | 0.25 Other | | 0.3531 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27747 ave 27747 max 27747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27747 Ave neighs/atom = 239.198 Neighbor list builds = 174 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22164 -233.4756 -233.4756 140.52316 -34.178941 -102.88644 558.63486 -233.4756 0 22200 -233.48288 -233.48288 -41.058668 3.1302836 -15.992714 -110.31357 -233.48288 0 22300 -233.48356 -233.48356 -0.42143645 0.48166346 -3.3146951 1.5687223 -233.48356 0 22400 -233.48358 -233.48358 0.71759773 0.55924402 0.76862997 0.8249192 -233.48358 0 22500 -233.48359 -233.48359 -0.43987628 -0.62763058 -0.18839665 -0.50360159 -233.48359 0 22600 -233.48359 -233.48359 0.023450038 0.016416577 0.040275318 0.013658218 -233.48359 0 22700 -233.48359 -233.48359 0.00039508076 0.002061164 0.0002274063 -0.001103328 -233.48359 0 22800 -233.48359 -233.48359 -0.00034237578 -0.00038032994 5.1749493e-05 -0.00069854688 -233.48359 0 22859 -233.48359 -233.48359 -0.00018656335 0.00053750204 -0.0026962414 0.0015990493 -233.48359 0 Loop time of 10.5915 on 1 procs for 695 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 = -233.47560357 -233.483586314 -233.483586314 Force two-norm initial, final = 1.27644 7.3179e-06 Force max component initial, final = 1.21966 5.88919e-06 Final line search alpha, max atom move = 1 5.88919e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9494 | 8.9494 | 8.9494 | 0.0 | 84.50 Neigh | 0.71105 | 0.71105 | 0.71105 | 0.0 | 6.71 Comm | 0.29806 | 0.29806 | 0.29806 | 0.0 | 2.81 Output | 0.020584 | 0.020584 | 0.020584 | 0.0 | 0.19 Modify | 0.038171 | 0.038171 | 0.038171 | 0.0 | 0.36 Other | | 0.5743 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27740 ave 27740 max 27740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27740 Ave neighs/atom = 239.138 Neighbor list builds = 123 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 : 22859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22859 -233.33731 -233.33731 146.01693 -73.409679 -87.849777 599.31026 -233.33731 0 22900 -233.34582 -233.34582 19.759758 -46.556298 98.372341 7.4632304 -233.34582 0 23000 -233.34621 -233.34621 1.0795943 -2.85591 5.4021747 0.6925183 -233.34621 0 23100 -233.34623 -233.34623 0.16109432 0.42372859 0.12090026 -0.061345898 -233.34623 0 23200 -233.34624 -233.34624 0.094488597 0.52298109 0.097306735 -0.33682204 -233.34624 0 23300 -233.34624 -233.34624 0.059966297 0.16631146 -0.25661858 0.27020601 -233.34624 0 23400 -233.34624 -233.34624 0.01380431 0.019817855 -0.060643519 0.082238595 -233.34624 0 23500 -233.34624 -233.34624 0.0097315043 0.0019001594 -0.0021207714 0.029415125 -233.34624 0 23600 -233.34624 -233.34624 6.5663505e-05 -9.8408188e-05 -0.00012456673 0.00041996543 -233.34624 0 23700 -233.34624 -233.34624 -2.2887678e-08 -9.3984745e-07 3.0464382e-07 5.665406e-07 -233.34624 0 23728 -233.34624 -233.34624 -1.8221871e-09 3.406009e-08 -9.0026785e-08 5.0500134e-08 -233.34624 0 Loop time of 13.1046 on 1 procs for 869 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 = -233.337314656 -233.346235847 -233.346235847 Force two-norm initial, final = 1.36816 4.13572e-10 Force max component initial, final = 1.30895 1.96708e-10 Final line search alpha, max atom move = 1 1.96708e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.203 | 11.203 | 11.203 | 0.0 | 85.49 Neigh | 0.5988 | 0.5988 | 0.5988 | 0.0 | 4.57 Comm | 0.31003 | 0.31003 | 0.31003 | 0.0 | 2.37 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.034696 | 0.034696 | 0.034696 | 0.0 | 0.26 Other | | 0.9581 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27674 ave 27674 max 27674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27674 Ave neighs/atom = 238.569 Neighbor list builds = 115 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23728 -233.20107 -233.20107 145.06765 -104.84579 -65.130317 605.17906 -233.20107 0 23800 -233.20971 -233.20971 2.6765233 -5.3675617 2.5147419 10.88239 -233.20971 0 23900 -233.20984 -233.20984 -2.8470861 0.15526177 -7.024827 -1.6716932 -233.20984 0 24000 -233.20986 -233.20986 0.4880366 0.20365888 2.1266038 -0.86615287 -233.20986 0 24100 -233.20986 -233.20986 0.35497506 0.60167795 0.39245294 0.070794306 -233.20986 0 24200 -233.20986 -233.20986 0.14156832 -0.083681991 0.38485262 0.12353434 -233.20986 0 24300 -233.20986 -233.20986 0.13080606 0.13054836 0.24888131 0.012988518 -233.20986 0 24400 -233.20986 -233.20986 0.085088435 0.15480889 -0.027310584 0.12776699 -233.20986 0 24500 -233.20986 -233.20986 -0.080424246 -0.073478327 -0.046805533 -0.12098888 -233.20986 0 24588 -233.20986 -233.20986 9.4030137e-06 -4.7739398e-05 5.2382581e-05 2.3565858e-05 -233.20986 0 Loop time of 13.1179 on 1 procs for 860 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 = -233.20106887 -233.209858789 -233.209858789 Force two-norm initial, final = 1.38466 4.89213e-07 Force max component initial, final = 1.32231 1.14499e-07 Final line search alpha, max atom move = 1 1.14499e-07 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.08 | 11.08 | 11.08 | 0.0 | 84.46 Neigh | 0.79711 | 0.79711 | 0.79711 | 0.0 | 6.08 Comm | 0.30251 | 0.30251 | 0.30251 | 0.0 | 2.31 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.0018108 | 0.0018108 | 0.0018108 | 0.0 | 0.01 Other | | 0.9361 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27666 ave 27666 max 27666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27666 Ave neighs/atom = 238.5 Neighbor list builds = 156 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 : 24588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24588 -233.07225 -233.07225 142.51262 -115.23991 -44.2368 587.01455 -233.07225 0 24600 -233.07863 -233.07863 -11.715241 -13.612853 -24.306582 2.7737129 -233.07863 0 24700 -233.08028 -233.08028 -0.25176609 1.9778483 -11.537446 8.8042991 -233.08028 0 24800 -233.08031 -233.08031 -0.34477412 0.80733495 -0.81903214 -1.0226252 -233.08031 0 24900 -233.08031 -233.08031 0.49878193 0.82891992 1.5458005 -0.87837458 -233.08031 0 25000 -233.08031 -233.08031 0.27015572 0.98632506 -0.56587848 0.39002057 -233.08031 0 25100 -233.08031 -233.08031 0.10288642 0.097550864 0.13757102 0.07353739 -233.08031 0 25200 -233.08031 -233.08031 -8.1623271e-05 -0.00042782095 8.0600188e-05 0.00010235095 -233.08031 0 25300 -233.08031 -233.08031 -1.1402321e-06 -1.3585425e-06 -1.2620014e-06 -8.0015224e-07 -233.08031 0 25400 -233.08031 -233.08031 3.1629884e-09 5.3586475e-09 1.2462724e-08 -8.332406e-09 -233.08031 0 25406 -233.08031 -233.08031 1.3673391e-09 -1.1408621e-09 4.0548967e-10 4.8373897e-09 -233.08031 0 Loop time of 12.3537 on 1 procs for 818 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 = -233.072249619 -233.080307088 -233.080307088 Force two-norm initial, final = 1.34439 1.5179e-11 Force max component initial, final = 1.28315 1.05725e-11 Final line search alpha, max atom move = 1 1.05725e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.444 | 10.444 | 10.444 | 0.0 | 84.54 Neigh | 0.81817 | 0.81817 | 0.81817 | 0.0 | 6.62 Comm | 0.33142 | 0.33142 | 0.33142 | 0.0 | 2.68 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.022059 | 0.022059 | 0.022059 | 0.0 | 0.18 Other | | 0.7373 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27666 ave 27666 max 27666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27666 Ave neighs/atom = 238.5 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25406 -232.955 -232.955 131.19684 -120.01164 -32.102345 545.7045 -232.955 0 25500 -232.96176 -232.96176 4.865952 2.2443028 6.9464333 5.4071199 -232.96176 0 25600 -232.96184 -232.96184 0.029209992 1.9830323 -3.0608417 1.1654394 -232.96184 0 25700 -232.96184 -232.96184 -0.80837252 -2.0250049 -1.4800568 1.0799441 -232.96184 0 25800 -232.96184 -232.96184 0.47230202 0.95977029 0.24783366 0.20930211 -232.96184 0 25900 -232.96184 -232.96184 0.38275519 0.84791984 0.64189021 -0.34154448 -232.96184 0 26000 -232.96184 -232.96184 0.18486452 0.096050609 0.2425749 0.21596805 -232.96184 0 26100 -232.96184 -232.96184 0.10323513 0.12722418 0.057362337 0.12511887 -232.96184 0 26200 -232.96184 -232.96184 0.0014905479 0.003146649 -0.0012578751 0.0025828697 -232.96184 0 26300 -232.96184 -232.96184 4.6753554e-05 7.0503343e-05 3.3735106e-05 3.6022213e-05 -232.96184 0 26400 -232.96184 -232.96184 4.8757274e-08 3.3755098e-07 -1.0119033e-07 -9.008883e-08 -232.96184 0 26410 -232.96184 -232.96184 1.0195215e-07 1.8600246e-07 -1.268854e-07 2.4673938e-07 -232.96184 0 Loop time of 14.9575 on 1 procs for 1004 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 = -232.955004151 -232.961842328 -232.961842328 Force two-norm initial, final = 1.2539 7.50325e-10 Force max component initial, final = 1.19334 5.39509e-10 Final line search alpha, max atom move = 1 5.39509e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.111 | 13.111 | 13.111 | 0.0 | 87.65 Neigh | 0.73885 | 0.73885 | 0.73885 | 0.0 | 4.94 Comm | 0.35544 | 0.35544 | 0.35544 | 0.0 | 2.38 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.0021694 | 0.0021694 | 0.0021694 | 0.0 | 0.01 Other | | 0.7499 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27650 ave 27650 max 27650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27650 Ave neighs/atom = 238.362 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 : 26410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26410 -232.85171 -232.85171 121.68195 -107.23318 -22.515209 494.79425 -232.85171 0 26500 -232.85722 -232.85722 -10.909035 -14.93532 -1.7983472 -15.993438 -232.85722 0 26600 -232.85725 -232.85725 0.010076748 -0.19152532 0.64324293 -0.42148737 -232.85725 0 26700 -232.85725 -232.85725 -0.05170451 -0.08321808 -0.042157156 -0.029738295 -232.85725 0 26800 -232.85725 -232.85725 0.009502064 0.0052845785 0.0011065124 0.022115101 -232.85725 0 26801 -232.85725 -232.85725 -0.0080746348 -0.009375443 -0.0061250338 -0.0087234277 -232.85725 0 Loop time of 6.02601 on 1 procs for 391 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 = -232.851712982 -232.857252041 -232.857252041 Force two-norm initial, final = 1.1348 4.64314e-05 Force max component initial, final = 1.08244 2.05211e-05 Final line search alpha, max atom move = 1 2.05211e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9627 | 4.9627 | 4.9627 | 0.0 | 82.35 Neigh | 0.51876 | 0.51876 | 0.51876 | 0.0 | 8.61 Comm | 0.081283 | 0.081283 | 0.081283 | 0.0 | 1.35 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.01 Other | | 0.4623 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27565 ave 27565 max 27565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27565 Ave neighs/atom = 237.629 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26801 -232.76445 -232.76445 100.64917 -100.92892 -20.516046 423.39248 -232.76445 0 26900 -232.76844 -232.76844 -0.079960913 -1.1960917 1.1424133 -0.1862043 -232.76844 0 27000 -232.76845 -232.76845 -2.4090637 -2.1419109 -1.3116025 -3.7736776 -232.76845 0 27100 -232.76845 -232.76845 -0.74814107 -0.94203713 -1.0256438 -0.27674234 -232.76845 0 27200 -232.76846 -232.76846 -0.51349898 -0.90665653 0.22486929 -0.85870968 -232.76846 0 27300 -232.76846 -232.76846 -0.024346567 -0.084066836 -0.071443922 0.082471055 -232.76846 0 27400 -232.76846 -232.76846 -0.010998844 -0.032557483 -0.030452502 0.030013452 -232.76846 0 27500 -232.76846 -232.76846 -0.00049696268 -0.013310738 -0.017292131 0.029111981 -232.76846 0 27600 -232.76846 -232.76846 -0.00090852874 -0.0010229646 -0.0041607948 0.0024581732 -232.76846 0 27700 -232.76846 -232.76846 -0.00010672528 -0.00057685094 0.00027832089 -2.1645798e-05 -232.76846 0 27800 -232.76846 -232.76846 -8.8270519e-06 2.0731913e-05 -4.0955732e-05 -6.257337e-06 -232.76846 0 27900 -232.76846 -232.76846 -3.7345182e-07 -5.594933e-07 -1.9081434e-07 -3.7004784e-07 -232.76846 0 27954 -232.76846 -232.76846 6.618781e-09 8.5056013e-09 5.1556911e-09 6.1950507e-09 -232.76846 0 Loop time of 16.754 on 1 procs for 1153 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 = -232.764447957 -232.768455396 -232.768455396 Force two-norm initial, final = 0.975496 3.90803e-11 Force max component initial, final = 0.926593 1.86228e-11 Final line search alpha, max atom move = 1 1.86228e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.678 | 14.678 | 14.678 | 0.0 | 87.61 Neigh | 0.5237 | 0.5237 | 0.5237 | 0.0 | 3.13 Comm | 0.37587 | 0.37587 | 0.37587 | 0.0 | 2.24 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.0024104 | 0.0024104 | 0.0024104 | 0.0 | 0.01 Other | | 1.174 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27567 ave 27567 max 27567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27567 Ave neighs/atom = 237.647 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27954 -232.69378 -232.69378 83.394856 -87.591462 -13.14016 350.91619 -232.69378 0 28000 -232.69631 -232.69631 -0.28173478 -0.90226345 2.7799339 -2.7228748 -232.69631 0 28100 -232.69647 -232.69647 0.21785376 -0.38334572 -0.30355626 1.3404632 -232.69647 0 28200 -232.69647 -232.69647 0.7580505 0.66901812 0.61263941 0.99249396 -232.69647 0 28300 -232.69647 -232.69647 -1.2261284 -0.24204938 -1.8511879 -1.585148 -232.69647 0 28400 -232.69647 -232.69647 -0.032155914 0.14463261 -0.13439845 -0.1067019 -232.69647 0 28500 -232.69647 -232.69647 0.022084413 0.17111849 0.10784782 -0.21271308 -232.69647 0 28600 -232.69647 -232.69647 0.0034692121 -0.08089615 -0.068246866 0.15955065 -232.69647 0 28700 -232.69647 -232.69647 -0.00051849229 0.001173212 0.0038379771 -0.0065666659 -232.69647 0 28790 -232.69647 -232.69647 -0.00015487756 0.00083284744 0.00048963708 -0.0017871172 -232.69647 0 Loop time of 12.5632 on 1 procs for 836 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 = -232.693781409 -232.696469439 -232.696469439 Force two-norm initial, final = 0.809765 5.01586e-06 Force max component initial, final = 0.768231 3.91221e-06 Final line search alpha, max atom move = 1 3.91221e-06 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.686 | 10.686 | 10.686 | 0.0 | 85.06 Neigh | 0.57295 | 0.57295 | 0.57295 | 0.0 | 4.56 Comm | 0.37334 | 0.37334 | 0.37334 | 0.0 | 2.97 Output | 0.021411 | 0.021411 | 0.021411 | 0.0 | 0.17 Modify | 0.001739 | 0.001739 | 0.001739 | 0.0 | 0.01 Other | | 0.9077 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27635 ave 27635 max 27635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27635 Ave neighs/atom = 238.233 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28790 -232.64003 -232.64003 58.786504 -77.071992 -8.1482551 261.57976 -232.64003 0 28800 -232.64125 -232.64125 -22.896967 -28.428509 -57.296532 17.03414 -232.64125 0 28900 -232.64156 -232.64156 7.941499 8.6010321 0.043257443 15.180207 -232.64156 0 29000 -232.64157 -232.64157 0.02075262 0.39479384 0.99656083 -1.3290968 -232.64157 0 29100 -232.64157 -232.64157 -0.10114626 -0.082345629 -0.081923005 -0.13917016 -232.64157 0 29200 -232.64157 -232.64157 5.7989322e-05 -0.00051414418 0.00039021927 0.00029789288 -232.64157 0 29300 -232.64157 -232.64157 -4.7585167e-07 3.5538638e-07 -1.1453526e-06 -6.3758878e-07 -232.64157 0 29400 -232.64157 -232.64157 -4.7213241e-07 -9.1121065e-07 -1.0902354e-08 -4.9428422e-07 -232.64157 0 29487 -232.64157 -232.64157 -1.1215052e-09 3.8300025e-09 -4.7348421e-09 -2.459676e-09 -232.64157 0 Loop time of 10.3534 on 1 procs for 697 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 = -232.640033015 -232.641574567 -232.641574567 Force two-norm initial, final = 0.610622 1.60404e-11 Force max component initial, final = 0.572809 1.037e-11 Final line search alpha, max atom move = 1 1.037e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8947 | 8.8947 | 8.8947 | 0.0 | 85.91 Neigh | 0.40846 | 0.40846 | 0.40846 | 0.0 | 3.95 Comm | 0.32823 | 0.32823 | 0.32823 | 0.0 | 3.17 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.0014162 | 0.0014162 | 0.0014162 | 0.0 | 0.01 Other | | 0.7203 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27650 ave 27650 max 27650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27650 Ave neighs/atom = 238.362 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29487 -232.6033 -232.6033 42.469913 -47.569482 -4.677365 179.65659 -232.6033 0 29500 -232.60389 -232.60389 -22.766418 20.918367 -42.200929 -47.016692 -232.60389 0 29600 -232.60403 -232.60403 0.090926464 -1.5090176 1.1661627 0.61563433 -232.60403 0 29700 -232.60404 -232.60404 -0.32796865 -0.25220558 -0.9393149 0.20761452 -232.60404 0 29800 -232.60404 -232.60404 -0.02519849 -0.021418115 -0.011121098 -0.043056258 -232.60404 0 29900 -232.60404 -232.60404 -0.095586613 -0.13696287 -0.021562489 -0.12823448 -232.60404 0 30000 -232.60404 -232.60404 -3.1030073e-05 -0.00017424756 -3.4481733e-06 8.4605517e-05 -232.60404 0 30100 -232.60404 -232.60404 -2.8044792e-06 3.0722563e-06 -4.2779175e-05 3.1293481e-05 -232.60404 0 30200 -232.60404 -232.60404 -2.0047588e-08 4.0570108e-07 -2.9441206e-07 -1.7143179e-07 -232.60404 0 30232 -232.60404 -232.60404 1.6681875e-09 1.0392003e-09 -4.1400698e-10 4.3793691e-09 -232.60404 0 Loop time of 10.8839 on 1 procs for 745 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 = -232.603302398 -232.60403695 -232.60403695 Force two-norm initial, final = 0.416293 8.11823e-11 Force max component initial, final = 0.393491 1.6084e-11 Final line search alpha, max atom move = 1 1.6084e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4235 | 9.4235 | 9.4235 | 0.0 | 86.58 Neigh | 0.3336 | 0.3336 | 0.3336 | 0.0 | 3.07 Comm | 0.29801 | 0.29801 | 0.29801 | 0.0 | 2.74 Output | 0.020687 | 0.020687 | 0.020687 | 0.0 | 0.19 Modify | 0.039567 | 0.039567 | 0.039567 | 0.0 | 0.36 Other | | 0.7686 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27646 ave 27646 max 27646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27646 Ave neighs/atom = 238.328 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30232 -232.58373 -232.58373 19.235475 -27.169207 -7.1100114 91.985642 -232.58373 0 30300 -232.58393 -232.58393 0.36222879 3.7429488 -3.7940239 1.1377614 -232.58393 0 30400 -232.58394 -232.58394 -0.21880905 -0.27821404 -0.0072760953 -0.370937 -232.58394 0 30500 -232.58394 -232.58394 -0.27038181 0.082938541 -1.0449157 0.1508317 -232.58394 0 30600 -232.58394 -232.58394 -0.081244847 -0.56758427 0.42189107 -0.09804134 -232.58394 0 30700 -232.58394 -232.58394 0.010568605 0.019027868 0.0032205418 0.0094574039 -232.58394 0 30800 -232.58394 -232.58394 -0.00016600413 -0.001344236 0.00077704285 6.9180767e-05 -232.58394 0 30851 -232.58394 -232.58394 7.8324263e-05 0.00048151491 -9.691156e-05 -0.00014963056 -232.58394 0 Loop time of 8.91403 on 1 procs for 619 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.583725799 -232.583937838 -232.583937838 Force two-norm initial, final = 0.215777 1.23958e-06 Force max component initial, final = 0.2015 1.05489e-06 Final line search alpha, max atom move = 1 1.05489e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8182 | 7.8182 | 7.8182 | 0.0 | 87.71 Neigh | 0.15997 | 0.15997 | 0.15997 | 0.0 | 1.79 Comm | 0.19697 | 0.19697 | 0.19697 | 0.0 | 2.21 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.022558 | 0.022558 | 0.022558 | 0.0 | 0.25 Other | | 0.7161 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27629 ave 27629 max 27629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27629 Ave neighs/atom = 238.181 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 : 30851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30851 -232.58143 -232.58143 1.0726972 -1.6735427 -5.1077762 9.9994103 -232.58143 0 30900 -232.58145 -232.58145 -0.22012872 -0.8159064 0.12621391 0.029306314 -232.58145 0 31000 -232.58145 -232.58145 -0.031774288 -0.085427048 -0.030726021 0.020830204 -232.58145 0 31100 -232.58145 -232.58145 -0.0049286604 -0.0031439259 -0.013647605 0.0020055498 -232.58145 0 31200 -232.58145 -232.58145 -0.00056053079 0.0030298973 -0.0018324106 -0.0028790791 -232.58145 0 31300 -232.58145 -232.58145 -7.2263231e-07 8.3335919e-06 1.2580894e-05 -2.3082383e-05 -232.58145 0 31307 -232.58145 -232.58145 2.0994849e-05 6.5185967e-05 -1.6118203e-05 1.3916784e-05 -232.58145 0 Loop time of 6.46159 on 1 procs for 456 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 = -232.581433881 -232.581446117 -232.581446117 Force two-norm initial, final = 0.0275342 1.62537e-07 Force max component initial, final = 0.0219058 1.42804e-07 Final line search alpha, max atom move = 1 1.42804e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7981 | 5.7981 | 5.7981 | 0.0 | 89.73 Neigh | 0.08927 | 0.08927 | 0.08927 | 0.0 | 1.38 Comm | 0.10656 | 0.10656 | 0.10656 | 0.0 | 1.65 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.02 Other | | 0.4664 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27638 ave 27638 max 27638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27638 Ave neighs/atom = 238.259 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 : 31307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31307 -232.59644 -232.59644 -15.100887 21.891359 1.738028 -68.932047 -232.59644 0 31400 -232.59657 -232.59657 1.4417302 1.7980897 1.9997614 0.52733954 -232.59657 0 31500 -232.59657 -232.59657 0.063276315 0.012686409 -0.0019059222 0.17904846 -232.59657 0 31600 -232.59657 -232.59657 0.022216843 0.034964254 0.022196163 0.0094901119 -232.59657 0 31700 -232.59657 -232.59657 1.2062165e-06 1.1954309e-05 -5.8211744e-05 4.9876084e-05 -232.59657 0 31733 -232.59657 -232.59657 6.6295892e-07 6.5516325e-07 7.029117e-07 6.308018e-07 -232.59657 0 Loop time of 6.14687 on 1 procs for 426 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 = -232.596442031 -232.596567196 -232.596567196 Force two-norm initial, final = 0.162349 2.73918e-09 Force max component initial, final = 0.151011 1.53982e-09 Final line search alpha, max atom move = 1 1.53982e-09 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4746 | 5.4746 | 5.4746 | 0.0 | 89.06 Neigh | 0.13141 | 0.13141 | 0.13141 | 0.0 | 2.14 Comm | 0.18108 | 0.18108 | 0.18108 | 0.0 | 2.95 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.021304 | 0.021304 | 0.021304 | 0.0 | 0.35 Other | | 0.3383 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27631 ave 27631 max 27631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27631 Ave neighs/atom = 238.198 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 : 31733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31733 -232.62859 -232.62859 -35.791221 39.747486 4.0961078 -151.21726 -232.62859 0 31800 -232.62912 -232.62912 -8.3978596 -16.952136 -1.2096572 -7.0317856 -232.62912 0 31900 -232.62914 -232.62914 0.38127025 1.0798578 -0.34352319 0.40747617 -232.62914 0 32000 -232.62914 -232.62914 -0.029400463 0.42543932 -0.60243192 0.088791207 -232.62914 0 32100 -232.62914 -232.62914 0.059269687 0.061535225 0.0458099 0.070463937 -232.62914 0 32200 -232.62914 -232.62914 -6.847718e-05 -4.558819e-05 -9.2436163e-05 -6.7407187e-05 -232.62914 0 32300 -232.62914 -232.62914 -4.9909417e-05 -0.00011142013 -4.5189809e-05 6.8816832e-06 -232.62914 0 32400 -232.62914 -232.62914 -1.2258645e-08 -6.6012163e-08 -4.9791828e-08 7.9028056e-08 -232.62914 0 32500 -232.62914 -232.62914 -4.4017524e-09 -5.0719051e-09 -7.6366634e-09 -4.9668862e-10 -232.62914 0 32600 -232.62914 -232.62914 -5.5158655e-09 -8.1220082e-09 -5.9404816e-09 -2.4851067e-09 -232.62914 0 32631 -232.62914 -232.62914 6.3094786e-10 3.4218529e-09 6.3493776e-10 -2.1639471e-09 -232.62914 0 Loop time of 13.165 on 1 procs for 898 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 = -232.628594962 -232.629138961 -232.629138961 Force two-norm initial, final = 0.350269 1.00115e-11 Force max component initial, final = 0.331257 7.49467e-12 Final line search alpha, max atom move = 1 7.49467e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.537 | 11.537 | 11.537 | 0.0 | 87.63 Neigh | 0.36531 | 0.36531 | 0.36531 | 0.0 | 2.77 Comm | 0.2737 | 0.2737 | 0.2737 | 0.0 | 2.08 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.022275 | 0.022275 | 0.022275 | 0.0 | 0.17 Other | | 0.9668 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27648 ave 27648 max 27648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27648 Ave neighs/atom = 238.345 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 : 32631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32631 -232.67782 -232.67782 -52.473665 63.709506 7.0229066 -228.15341 -232.67782 0 32700 -232.67903 -232.67903 1.4902939 5.7311803 3.8697953 -5.130094 -232.67903 0 32800 -232.67906 -232.67906 0.025406337 -1.0373368 0.4960584 0.61749744 -232.67906 0 32900 -232.67906 -232.67906 0.16514224 0.88618844 0.041174596 -0.43193631 -232.67906 0 33000 -232.67906 -232.67906 0.075195006 0.16886404 0.25213342 -0.19541244 -232.67906 0 33100 -232.67906 -232.67906 -0.032575298 -0.028445058 -0.020663619 -0.048617218 -232.67906 0 33200 -232.67906 -232.67906 -0.010979749 -0.070383493 0.088825983 -0.051381738 -232.67906 0 33300 -232.67906 -232.67906 -0.0097890343 -0.018446423 -0.030832899 0.019912219 -232.67906 0 33400 -232.67906 -232.67906 -0.0022170138 0.0010055269 -0.0038283945 -0.0038281739 -232.67906 0 33500 -232.67906 -232.67906 -1.351236e-06 -4.3628056e-06 -1.1082853e-06 1.4173827e-06 -232.67906 0 33600 -232.67906 -232.67906 -1.2471967e-07 -1.7786627e-07 -9.9490849e-08 -9.6801878e-08 -232.67906 0 33700 -232.67906 -232.67906 -8.3613165e-09 -1.941899e-08 1.1632981e-10 -5.7812895e-09 -232.67906 0 33721 -232.67906 -232.67906 -8.7032025e-10 1.410507e-09 -6.0256717e-10 -3.4189005e-09 -232.67906 0 Loop time of 15.8723 on 1 procs for 1090 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 = -232.677818576 -232.6790615 -232.6790615 Force two-norm initial, final = 0.530502 1.04095e-11 Force max component initial, final = 0.499731 7.48873e-12 Final line search alpha, max atom move = 1 7.48873e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.311 | 14.311 | 14.311 | 0.0 | 90.16 Neigh | 0.4274 | 0.4274 | 0.4274 | 0.0 | 2.69 Comm | 0.33969 | 0.33969 | 0.33969 | 0.0 | 2.14 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.002243 | 0.002243 | 0.002243 | 0.0 | 0.01 Other | | 0.7917 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27617 ave 27617 max 27617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27617 Ave neighs/atom = 238.078 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 : 33721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33721 -232.74408 -232.74408 -75.532218 77.476078 10.01247 -314.0852 -232.74408 0 33800 -232.74632 -232.74632 -6.2641588 -11.120481 -5.3122799 -2.3597154 -232.74632 0 33900 -232.74635 -232.74635 -1.1721435 -2.0747696 -2.9764558 1.5347949 -232.74635 0 34000 -232.74636 -232.74636 -0.76070194 -0.4853662 -1.2034815 -0.59325815 -232.74636 0 34100 -232.74636 -232.74636 0.1685802 0.02614707 0.23309796 0.24649557 -232.74636 0 34200 -232.74636 -232.74636 0.050020226 0.074154363 0.073072498 0.0028338162 -232.74636 0 34300 -232.74636 -232.74636 0.0010122946 -0.016139426 -0.024177783 0.043354092 -232.74636 0 34400 -232.74636 -232.74636 -0.00028397414 -0.0095710655 0.0046734203 0.0040457228 -232.74636 0 34500 -232.74636 -232.74636 -0.0044739328 -0.003106137 -0.0045618742 -0.0057537873 -232.74636 0 34600 -232.74636 -232.74636 3.3884103e-08 5.3023565e-06 -3.763681e-06 -1.4370232e-06 -232.74636 0 34700 -232.74636 -232.74636 2.8295498e-10 3.7024369e-09 1.3642084e-09 -4.2177803e-09 -232.74636 0 34800 -232.74636 -232.74636 -7.274111e-10 -2.235898e-09 7.1347884e-09 -7.0811237e-09 -232.74636 0 34818 -232.74636 -232.74636 6.9354759e-10 1.956617e-10 1.1584509e-09 7.265302e-10 -232.74636 0 Loop time of 16.2177 on 1 procs for 1097 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 = -232.744077241 -232.746357454 -232.746357454 Force two-norm initial, final = 0.723672 3.89842e-12 Force max component initial, final = 0.687822 2.53639e-12 Final line search alpha, max atom move = 1 2.53639e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.147 | 14.147 | 14.147 | 0.0 | 87.23 Neigh | 0.60766 | 0.60766 | 0.60766 | 0.0 | 3.75 Comm | 0.44056 | 0.44056 | 0.44056 | 0.0 | 2.72 Output | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.00 Modify | 0.002275 | 0.002275 | 0.002275 | 0.0 | 0.01 Other | | 1.02 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34818 -232.82705 -232.82705 -85.455592 94.674161 19.441941 -370.48288 -232.82705 0 34900 -232.83037 -232.83037 2.6065333 -7.1272639 -4.4966003 19.443464 -232.83037 0 35000 -232.83048 -232.83048 -0.69448336 -3.5597115 -0.95108822 2.4273496 -232.83048 0 35100 -232.83048 -232.83048 0.2279099 -0.22038358 0.27906403 0.62504925 -232.83048 0 35200 -232.83049 -232.83049 -0.0020664045 0.032092017 0.0031676779 -0.041458908 -232.83049 0 35300 -232.83049 -232.83049 0.00087330036 0.039558743 -0.0060295948 -0.030909247 -232.83049 0 35400 -232.83049 -232.83049 -0.0015469143 0.00080804525 -0.0017766118 -0.0036721762 -232.83049 0 35500 -232.83049 -232.83049 -0.0010788978 -0.00059583098 -0.00078223439 -0.0018586281 -232.83049 0 35600 -232.83049 -232.83049 -5.330783e-09 -1.9000762e-07 1.0668351e-07 6.7331756e-08 -232.83049 0 35700 -232.83049 -232.83049 -1.1780058e-08 -2.1938976e-08 2.2207827e-09 -1.5621981e-08 -232.83049 0 35800 -232.83049 -232.83049 1.0021618e-09 1.2179258e-09 2.4907807e-09 -7.0222122e-10 -232.83049 0 35897 -232.83049 -232.83049 5.0920803e-10 8.5028901e-10 9.372099e-10 -2.5987483e-10 -232.83049 0 Loop time of 16.38 on 1 procs for 1079 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 = -232.827049938 -232.830485805 -232.830485805 Force two-norm initial, final = 0.857179 3.85683e-12 Force max component initial, final = 0.811119 2.05136e-12 Final line search alpha, max atom move = 1 2.05136e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.887 | 13.887 | 13.887 | 0.0 | 84.78 Neigh | 1.0605 | 1.0605 | 1.0605 | 0.0 | 6.47 Comm | 0.3477 | 0.3477 | 0.3477 | 0.0 | 2.12 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.0022273 | 0.0022273 | 0.0022273 | 0.0 | 0.01 Other | | 1.082 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27518 ave 27518 max 27518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27518 Ave neighs/atom = 237.224 Neighbor list builds = 193 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35897 -232.926 -232.926 -105.30546 98.244332 17.421432 -431.58215 -232.926 0 35900 -232.92694 -232.92694 -6.7438164 -432.58319 102.40973 309.94201 -232.92694 0 36000 -232.93068 -232.93068 -0.54837705 0.46606687 -3.7158114 1.6046134 -232.93068 0 36100 -232.93072 -232.93072 -0.42257228 0.082880564 -0.3504621 -1.0001353 -232.93072 0 36200 -232.93072 -232.93072 0.031681531 -0.46329598 0.59442906 -0.036088494 -232.93072 0 36300 -232.93072 -232.93072 -0.05447623 -0.0054050559 -0.080209391 -0.077814245 -232.93072 0 36400 -232.93072 -232.93072 -0.17794483 -0.1607999 -0.26329292 -0.10974167 -232.93072 0 36500 -232.93072 -232.93072 -0.013768133 -0.036121777 0.027704992 -0.032887614 -232.93072 0 36600 -232.93072 -232.93072 -0.02603436 -0.0076364655 -0.049589752 -0.020876861 -232.93072 0 36700 -232.93072 -232.93072 0.014348222 -0.0041054194 0.026673483 0.020476603 -232.93072 0 36800 -232.93072 -232.93072 -0.0009710087 -0.0027273159 0.00089210934 -0.0010778196 -232.93072 0 36866 -232.93072 -232.93072 -0.0015182262 0.0012669596 -0.0090895209 0.0032678825 -232.93072 0 Loop time of 14.3662 on 1 procs for 969 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 = -232.926001124 -232.930720966 -232.930720966 Force two-norm initial, final = 0.992202 2.43915e-05 Force max component initial, final = 0.944594 1.98882e-05 Final line search alpha, max atom move = 1 1.98882e-05 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.376 | 12.376 | 12.376 | 0.0 | 86.15 Neigh | 0.66448 | 0.66448 | 0.66448 | 0.0 | 4.63 Comm | 0.25738 | 0.25738 | 0.25738 | 0.0 | 1.79 Output | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.00 Modify | 0.022349 | 0.022349 | 0.022349 | 0.0 | 0.16 Other | | 1.045 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27577 ave 27577 max 27577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27577 Ave neighs/atom = 237.733 Neighbor list builds = 117 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 : 36866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36866 -233.03934 -233.03934 -118.47114 103.06188 24.990875 -483.46618 -233.03934 0 36900 -233.04499 -233.04499 22.130013 -15.525664 76.055194 5.8605097 -233.04499 0 37000 -233.04536 -233.04536 -0.77581539 -3.6090381 3.6262071 -2.3446152 -233.04536 0 37100 -233.04537 -233.04537 -0.33996368 -0.15233466 -0.077085863 -0.79047053 -233.04537 0 37200 -233.04537 -233.04537 -0.68767584 -0.79821216 -1.0591491 -0.20566631 -233.04537 0 37300 -233.04537 -233.04537 -0.0068598454 -0.0046596797 0.079039291 -0.094959147 -233.04537 0 37400 -233.04537 -233.04537 -0.071149982 -0.15049624 -0.069870365 0.0069166568 -233.04537 0 37500 -233.04537 -233.04537 0.010293712 0.041010775 0.018215767 -0.028345405 -233.04537 0 37600 -233.04537 -233.04537 0.0049192197 0.01004756 0.013630943 -0.0089208433 -233.04537 0 37700 -233.04537 -233.04537 -6.1043636e-05 0.0036181284 -0.00092874011 -0.0028725192 -233.04537 0 37800 -233.04537 -233.04537 -5.7317798e-08 1.9648436e-07 3.04132e-07 -6.7256975e-07 -233.04537 0 37809 -233.04537 -233.04537 6.6285871e-07 9.2355773e-07 4.8101344e-07 5.8400496e-07 -233.04537 0 Loop time of 14.1022 on 1 procs for 943 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 = -233.039342122 -233.045372666 -233.045372666 Force two-norm initial, final = 1.10881 2.65348e-09 Force max component initial, final = 1.05777 2.01951e-09 Final line search alpha, max atom move = 1 2.01951e-09 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.957 | 11.957 | 11.957 | 0.0 | 84.79 Neigh | 0.89013 | 0.89013 | 0.89013 | 0.0 | 6.31 Comm | 0.3783 | 0.3783 | 0.3783 | 0.0 | 2.68 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0019939 | 0.0019939 | 0.0019939 | 0.0 | 0.01 Other | | 0.8741 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27569 ave 27569 max 27569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27569 Ave neighs/atom = 237.664 Neighbor list builds = 144 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 : 37809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37809 -233.16478 -233.16478 -130.48732 96.783889 34.792501 -523.03836 -233.16478 0 37900 -233.17193 -233.17193 -3.2031079 -14.957042 -2.7552888 8.1030072 -233.17193 0 38000 -233.17201 -233.17201 -0.068492108 0.48773135 0.10122106 -0.79442874 -233.17201 0 38100 -233.17201 -233.17201 -0.41124648 -0.64783514 -1.4480678 0.86216353 -233.17201 0 38200 -233.17201 -233.17201 0.0032121819 -0.042143964 -0.10921753 0.16099804 -233.17201 0 38300 -233.17201 -233.17201 -0.066231624 -0.14272311 -0.032888489 -0.023083268 -233.17201 0 38400 -233.17201 -233.17201 -0.049032997 0.0073888709 -0.16402401 0.0095361427 -233.17201 0 38500 -233.17201 -233.17201 -0.08669275 -0.086540539 -0.12348547 -0.050052239 -233.17201 0 38600 -233.17201 -233.17201 -0.0037831458 -0.0046901555 -0.0018274277 -0.0048318541 -233.17201 0 38700 -233.17201 -233.17201 -9.1274982e-06 1.1501484e-07 -8.1851828e-06 -1.9312327e-05 -233.17201 0 38800 -233.17201 -233.17201 -1.6763621e-08 1.0950029e-07 -1.1303998e-07 -4.675118e-08 -233.17201 0 38900 -233.17201 -233.17201 1.8911205e-10 8.8101857e-10 3.0179115e-09 -3.331594e-09 -233.17201 0 39000 -233.17201 -233.17201 1.3115137e-09 -2.6829583e-09 6.4347362e-10 5.9740257e-09 -233.17201 0 39042 -233.17201 -233.17201 -1.191468e-09 -1.3595689e-09 7.7007614e-11 -2.2918428e-09 -233.17201 0 Loop time of 18.1432 on 1 procs for 1233 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 = -233.164779749 -233.172014667 -233.172014667 Force two-norm initial, final = 1.19447 5.9489e-12 Force max component initial, final = 1.1439 5.01292e-12 Final line search alpha, max atom move = 1 5.01292e-12 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.84 | 15.84 | 15.84 | 0.0 | 87.31 Neigh | 0.74789 | 0.74789 | 0.74789 | 0.0 | 4.12 Comm | 0.53054 | 0.53054 | 0.53054 | 0.0 | 2.92 Output | 0.016773 | 0.016773 | 0.016773 | 0.0 | 0.09 Modify | 0.018897 | 0.018897 | 0.018897 | 0.0 | 0.10 Other | | 0.9888 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27591 ave 27591 max 27591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27591 Ave neighs/atom = 237.853 Neighbor list builds = 132 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 : 39042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39042 -233.29873 -233.29873 -129.77603 95.232526 54.270107 -538.83072 -233.29873 0 39100 -233.30633 -233.30633 5.2863977 3.7378987 4.13871 7.9825845 -233.30633 0 39200 -233.3067 -233.3067 2.2403414 -0.083466002 6.0410566 0.76343347 -233.3067 0 39300 -233.30671 -233.30671 -0.028963294 -0.16908783 -0.16200955 0.2442075 -233.30671 0 39400 -233.30671 -233.30671 -0.066129858 -0.067436752 -0.051938151 -0.079014671 -233.30671 0 39500 -233.30671 -233.30671 -0.14848757 -0.30978993 -0.28369086 0.14801808 -233.30671 0 39600 -233.30671 -233.30671 -0.00027353981 0.0030291195 -0.0024306525 -0.0014190864 -233.30671 0 39700 -233.30671 -233.30671 -1.5019651e-05 7.2467209e-06 -4.6591874e-05 -5.7138006e-06 -233.30671 0 39800 -233.30671 -233.30671 -1.5486828e-06 -1.4171002e-06 -1.3458339e-06 -1.8831145e-06 -233.30671 0 39886 -233.30671 -233.30671 1.4261381e-08 1.3921875e-08 1.3436975e-08 1.5425293e-08 -233.30671 0 Loop time of 12.8361 on 1 procs for 844 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 = -233.298728856 -233.306706716 -233.306706716 Force two-norm initial, final = 1.23263 5.63053e-11 Force max component initial, final = 1.17794 3.37267e-11 Final line search alpha, max atom move = 1 3.37267e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.719 | 10.719 | 10.719 | 0.0 | 83.51 Neigh | 0.7396 | 0.7396 | 0.7396 | 0.0 | 5.76 Comm | 0.37646 | 0.37646 | 0.37646 | 0.0 | 2.93 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0017431 | 0.0017431 | 0.0017431 | 0.0 | 0.01 Other | | 0.9989 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27575 ave 27575 max 27575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27575 Ave neighs/atom = 237.716 Neighbor list builds = 139 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 : 39886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39886 -233.43602 -233.43602 -129.0882 76.407151 74.189657 -537.8614 -233.43602 0 39900 -233.44236 -233.44236 -0.76399429 -55.571705 8.2523395 45.027383 -233.44236 0 40000 -233.4439 -233.4439 5.5216065 1.3397804 -16.525825 31.750864 -233.4439 0 40100 -233.44412 -233.44412 -1.7495999 -11.587955 -4.5242663 10.863422 -233.44412 0 40200 -233.44415 -233.44415 0.44461565 0.32978804 0.60281328 0.40124562 -233.44415 0 40300 -233.44416 -233.44416 -0.58997239 -1.0441815 -0.28893931 -0.43679637 -233.44416 0 40400 -233.44416 -233.44416 -0.29546722 -0.34834392 -0.3977416 -0.14031615 -233.44416 0 40500 -233.44416 -233.44416 0.015985747 0.039977826 0.021951021 -0.013971607 -233.44416 0 40600 -233.44416 -233.44416 0.0018878303 0.009973157 0.011366738 -0.015676404 -233.44416 0 40700 -233.44416 -233.44416 5.4300001e-07 -1.7634875e-05 -8.3535811e-06 2.7617456e-05 -233.44416 0 40800 -233.44416 -233.44416 3.7941093e-08 3.8637954e-08 4.5257968e-08 2.9927357e-08 -233.44416 0 40886 -233.44416 -233.44416 -3.7229648e-09 -5.5922338e-08 -3.296905e-09 4.8050348e-08 -233.44416 0 Loop time of 16.1758 on 1 procs for 1000 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 = -233.436019437 -233.444157443 -233.444157443 Force two-norm initial, final = 1.22948 1.63128e-10 Force max component initial, final = 1.17533 1.22129e-10 Final line search alpha, max atom move = 1 1.22129e-10 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.502 | 12.502 | 12.502 | 0.0 | 77.29 Neigh | 2.1229 | 2.1229 | 2.1229 | 0.0 | 13.12 Comm | 0.56338 | 0.56338 | 0.56338 | 0.0 | 3.48 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.0021193 | 0.0021193 | 0.0021193 | 0.0 | 0.01 Other | | 0.9846 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27626 ave 27626 max 27626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27626 Ave neighs/atom = 238.155 Neighbor list builds = 362 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 : 40886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40886 -233.56995 -233.56995 -126.41337 46.547301 88.854204 -514.64162 -233.56995 0 40900 -233.57575 -233.57575 -4.1475944 -11.514479 -51.749758 50.821453 -233.57575 0 41000 -233.57725 -233.57725 -8.2657058 -22.394901 -26.447768 24.045551 -233.57725 0 41100 -233.57753 -233.57753 2.0196187 -7.4399137 1.4737564 12.025013 -233.57753 0 41200 -233.57755 -233.57755 -0.51748999 -0.48021611 -1.6510622 0.57880834 -233.57755 0 41300 -233.57755 -233.57755 0.024223386 -0.038789511 -0.026403522 0.13786319 -233.57755 0 41400 -233.57755 -233.57755 0.00029353576 -0.01247285 0.01916757 -0.0058141127 -233.57755 0 41500 -233.57755 -233.57755 0.00017943428 0.00028617083 -0.00021477533 0.00046690734 -233.57755 0 41600 -233.57755 -233.57755 1.0803181e-05 0.00030925166 0.0002764611 -0.00055330321 -233.57755 0 41700 -233.57755 -233.57755 -4.5482258e-08 -7.4597164e-08 -1.0123723e-07 3.9387625e-08 -233.57755 0 41800 -233.57755 -233.57755 5.4747829e-09 -5.8610796e-08 3.8615073e-08 3.6420071e-08 -233.57755 0 41861 -233.57755 -233.57755 -4.8533916e-10 3.4023596e-09 -8.4529508e-10 -4.013082e-09 -233.57755 0 Loop time of 15.3188 on 1 procs for 975 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 = -233.569945423 -233.57754764 -233.57754764 Force two-norm initial, final = 1.17583 2.56074e-11 Force max component initial, final = 1.12415 8.76779e-12 Final line search alpha, max atom move = 1 8.76779e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.535 | 12.535 | 12.535 | 0.0 | 81.83 Neigh | 1.4221 | 1.4221 | 1.4221 | 0.0 | 9.28 Comm | 0.40718 | 0.40718 | 0.40718 | 0.0 | 2.66 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.04294 | 0.04294 | 0.04294 | 0.0 | 0.28 Other | | 0.9115 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27619 ave 27619 max 27619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27619 Ave neighs/atom = 238.095 Neighbor list builds = 264 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41861 -233.69254 -233.69254 -113.93115 6.5464111 111.5998 -459.93965 -233.69254 0 41900 -233.69823 -233.69823 -9.6481237 5.5128673 10.029764 -44.487003 -233.69823 0 42000 -233.69871 -233.69871 2.4277631 19.599605 -8.0710719 -4.2452439 -233.69871 0 42100 -233.69877 -233.69877 0.48788077 0.53729249 0.19817929 0.72817053 -233.69877 0 42200 -233.69877 -233.69877 0.24747047 -0.60176112 0.033310413 1.3108621 -233.69877 0 42300 -233.69877 -233.69877 -0.0085719957 -0.012359668 -0.078117231 0.064760911 -233.69877 0 42400 -233.69877 -233.69877 0.035444752 0.084457539 0.01617976 0.005696957 -233.69877 0 42454 -233.69877 -233.69877 0.0055883067 -0.0019816083 0.012984187 0.0057623411 -233.69877 0 Loop time of 9.42436 on 1 procs for 593 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 = -233.692542119 -233.698774798 -233.698774798 Force two-norm initial, final = 1.06131 4.47117e-05 Force max component initial, final = 1.0043 2.83393e-05 Final line search alpha, max atom move = 1 2.83393e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.797 | 7.797 | 7.797 | 0.0 | 82.73 Neigh | 0.86183 | 0.86183 | 0.86183 | 0.0 | 9.14 Comm | 0.3141 | 0.3141 | 0.3141 | 0.0 | 3.33 Output | 0.020753 | 0.020753 | 0.020753 | 0.0 | 0.22 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.01 Other | | 0.4294 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27612 ave 27612 max 27612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27612 Ave neighs/atom = 238.034 Neighbor list builds = 173 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 : 42454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42454 -233.7953 -233.7953 -97.569052 -44.996625 133.32771 -381.03824 -233.7953 0 42500 -233.79938 -233.79938 -6.4520933 -26.578257 0.65965974 6.5623171 -233.79938 0 42600 -233.79965 -233.79965 2.1104063 4.3018661 0.27654148 1.7528114 -233.79965 0 42700 -233.79966 -233.79966 0.32588413 0.10646236 0.74284796 0.12834208 -233.79966 0 42800 -233.79966 -233.79966 0.27689786 0.45144084 -0.20339823 0.58265097 -233.79966 0 42900 -233.79966 -233.79966 0.12934798 -0.34575075 0.22566013 0.50813455 -233.79966 0 43000 -233.79966 -233.79966 -0.015012962 -0.013405693 0.31218347 -0.34381666 -233.79966 0 43100 -233.79966 -233.79966 -0.029740044 -0.021807036 -0.055782472 -0.011630623 -233.79966 0 43200 -233.79966 -233.79966 -0.0012339963 -0.01186421 -0.0037799318 0.011942153 -233.79966 0 43229 -233.79966 -233.79966 0.0029948515 -0.028409272 0.049601497 -0.01220767 -233.79966 0 Loop time of 11.7063 on 1 procs for 775 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 = -233.795299038 -233.799664005 -233.799664005 Force two-norm initial, final = 0.909245 0.000128392 Force max component initial, final = 0.831752 0.000108224 Final line search alpha, max atom move = 1 0.000108224 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.031 | 10.031 | 10.031 | 0.0 | 85.69 Neigh | 0.69048 | 0.69048 | 0.69048 | 0.0 | 5.90 Comm | 0.1994 | 0.1994 | 0.1994 | 0.0 | 1.70 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.001617 | 0.001617 | 0.001617 | 0.0 | 0.01 Other | | 0.7834 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 Neighbor list builds = 141 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 : 43229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43229 -233.87109 -233.87109 -71.678086 -95.35035 157.30649 -276.9904 -233.87109 0 43300 -233.87342 -233.87342 6.6848836 1.7295042 14.530129 3.7950173 -233.87342 0 43400 -233.87348 -233.87348 0.90603689 0.76354938 -0.67929041 2.6338517 -233.87348 0 43500 -233.87348 -233.87348 -0.05740664 -0.049674304 -0.11692197 -0.0056236434 -233.87348 0 43600 -233.87348 -233.87348 0.23058888 0.3798941 0.11124289 0.20062964 -233.87348 0 43700 -233.87348 -233.87348 -0.031672619 -0.0042359135 -0.080586482 -0.010195462 -233.87348 0 43800 -233.87348 -233.87348 -0.0039014209 -0.0037991742 -0.0028103429 -0.0050947456 -233.87348 0 43900 -233.87348 -233.87348 -0.0089532193 -0.014999208 0.0051317743 -0.016992224 -233.87348 0 44000 -233.87348 -233.87348 -7.7046862e-06 -0.00010701697 -0.00011644371 0.00020034662 -233.87348 0 44100 -233.87348 -233.87348 2.1018808e-07 -4.993863e-07 -3.5320494e-07 1.4831555e-06 -233.87348 0 44128 -233.87348 -233.87348 -8.5121115e-09 2.81243e-09 -1.9261096e-08 -9.0876688e-09 -233.87348 0 Loop time of 13.1607 on 1 procs for 899 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 = -233.871090235 -233.873478479 -233.873478479 Force two-norm initial, final = 0.740654 6.09971e-11 Force max component initial, final = 0.604474 4.20145e-11 Final line search alpha, max atom move = 1 4.20145e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.588 | 11.588 | 11.588 | 0.0 | 88.05 Neigh | 0.3465 | 0.3465 | 0.3465 | 0.0 | 2.63 Comm | 0.30935 | 0.30935 | 0.30935 | 0.0 | 2.35 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.001914 | 0.001914 | 0.001914 | 0.0 | 0.01 Other | | 0.9143 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27642 ave 27642 max 27642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27642 Ave neighs/atom = 238.293 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 : 44128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44128 -233.91581 -233.91581 -42.314856 -142.2498 177.10483 -161.7996 -233.91581 0 44200 -233.91669 -233.91669 -3.652274 -6.3028761 -0.45530185 -4.1986439 -233.91669 0 44300 -233.91672 -233.91672 -0.067515891 -0.79666377 1.837961 -1.2438449 -233.91672 0 44400 -233.91672 -233.91672 0.041420914 -0.065553104 1.3269861 -1.1371702 -233.91672 0 44500 -233.91672 -233.91672 -0.007896782 0.045821814 -0.012683286 -0.056828875 -233.91672 0 44600 -233.91672 -233.91672 -0.0010545185 -0.00033819259 -0.0041459933 0.0013206304 -233.91672 0 44700 -233.91672 -233.91672 -1.7873899e-05 -1.7372599e-05 -2.0250512e-05 -1.5998587e-05 -233.91672 0 44800 -233.91672 -233.91672 -1.6594911e-08 -1.5873833e-07 3.7293766e-07 -2.6398406e-07 -233.91672 0 44900 -233.91672 -233.91672 4.5643886e-08 -2.4514615e-07 3.571561e-07 2.4921709e-08 -233.91672 0 44910 -233.91672 -233.91672 3.5718718e-09 2.0185478e-08 -3.5276896e-08 2.5807034e-08 -233.91672 0 Loop time of 11.5696 on 1 procs for 782 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 = -233.915805018 -233.916721521 -233.916721521 Force two-norm initial, final = 0.614919 1.3099e-10 Force max component initial, final = 0.386425 7.69382e-11 Final line search alpha, max atom move = 1 7.69382e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.008 | 10.008 | 10.008 | 0.0 | 86.51 Neigh | 0.60158 | 0.60158 | 0.60158 | 0.0 | 5.20 Comm | 0.26669 | 0.26669 | 0.26669 | 0.0 | 2.31 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0016172 | 0.0016172 | 0.0016172 | 0.0 | 0.01 Other | | 0.6911 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44910 -233.92974 -233.92974 -12.962612 -179.04027 189.51296 -49.36053 -233.92974 0 45000 -233.92997 -233.92997 -0.32356128 -1.0813035 0.07514606 0.035473547 -233.92997 0 45100 -233.92997 -233.92997 -0.13312533 0.95187236 -1.0638221 -0.28742624 -233.92997 0 45200 -233.92997 -233.92997 2.6996053e-05 0.0076967016 -0.0082118124 0.00059609892 -233.92997 0 45300 -233.92997 -233.92997 1.12203e-05 8.4815889e-05 -7.352709e-05 2.23721e-05 -233.92997 0 45400 -233.92997 -233.92997 -3.7110356e-06 -6.3150673e-06 -1.1047441e-06 -3.7132953e-06 -233.92997 0 45500 -233.92997 -233.92997 2.4140914e-08 2.0544979e-09 3.9305079e-08 3.1063164e-08 -233.92997 0 45600 -233.92997 -233.92997 1.0494414e-09 9.2108071e-10 1.9986859e-09 2.2855756e-10 -233.92997 0 45685 -233.92997 -233.92997 8.307471e-10 1.3647752e-09 9.343544e-10 1.9311173e-10 -233.92997 0 Loop time of 11.1921 on 1 procs for 775 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 = -233.929737576 -233.929970984 -233.929970984 Force two-norm initial, final = 0.579733 4.45261e-12 Force max component initial, final = 0.413456 2.97835e-12 Final line search alpha, max atom move = 1 2.97835e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9781 | 9.9781 | 9.9781 | 0.0 | 89.15 Neigh | 0.17083 | 0.17083 | 0.17083 | 0.0 | 1.53 Comm | 0.32011 | 0.32011 | 0.32011 | 0.0 | 2.86 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.001621 | 0.001621 | 0.001621 | 0.0 | 0.01 Other | | 0.7212 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 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 : 45685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45685 -233.92559 -233.92559 4.3826115 0.16547954 -3.5174869 16.499842 -233.92559 0 45700 -233.9256 -233.9256 0.4700424 1.1124693 -0.08772215 0.38538007 -233.9256 0 45800 -233.9256 -233.9256 0.12725766 0.0318022 0.069202277 0.28076849 -233.9256 0 45900 -233.9256 -233.9256 0.11476058 -0.10912847 0.051194386 0.40221584 -233.9256 0 46000 -233.9256 -233.9256 0.084596471 0.076943943 -0.012806823 0.18965229 -233.9256 0 46100 -233.9256 -233.9256 0.023777821 0.021507235 0.037121103 0.012705125 -233.9256 0 46200 -233.9256 -233.9256 8.4968572e-05 0.00028684744 -8.9125385e-05 5.718366e-05 -233.9256 0 46300 -233.9256 -233.9256 1.3563148e-06 2.4920566e-06 1.8214363e-06 -2.4454855e-07 -233.9256 0 46400 -233.9256 -233.9256 -6.442122e-09 -1.1082024e-08 -3.0586355e-09 -5.1857065e-09 -233.9256 0 46500 -233.9256 -233.9256 1.0133255e-09 2.8690005e-09 2.4060319e-09 -2.2350558e-09 -233.9256 0 46507 -233.9256 -233.9256 -1.6420232e-09 -3.8861716e-09 -1.0932576e-09 5.3359593e-11 -233.9256 0 Loop time of 11.6278 on 1 procs for 822 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 = -233.925594993 -233.925603189 -233.925603189 Force two-norm initial, final = 0.037872 1.14893e-11 Force max component initial, final = 0.0359962 8.47821e-12 Final line search alpha, max atom move = 1 8.47821e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.418 | 10.418 | 10.418 | 0.0 | 89.60 Neigh | 0.0865 | 0.0865 | 0.0865 | 0.0 | 0.74 Comm | 0.2809 | 0.2809 | 0.2809 | 0.0 | 2.42 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.018015 | 0.018015 | 0.018015 | 0.0 | 0.15 Other | | 0.8236 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27674 ave 27674 max 27674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27674 Ave neighs/atom = 238.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46507 -233.91227 -233.91227 13.387225 -200.76778 190.64477 50.284681 -233.91227 0 46600 -233.9125 -233.9125 0.30848611 0.7194616 1.7775768 -1.5715801 -233.9125 0 46700 -233.9125 -233.9125 -0.17123424 0.33529923 -0.2674599 -0.58154205 -233.9125 0 46800 -233.91251 -233.91251 -0.26478764 0.42009064 -0.59122632 -0.62322724 -233.91251 0 46900 -233.91251 -233.91251 0.0068651505 0.028411331 -0.048419408 0.040603528 -233.91251 0 47000 -233.91251 -233.91251 0.048167381 0.071538045 0.013454179 0.05950992 -233.91251 0 47100 -233.91251 -233.91251 0.077549635 0.056710533 0.089003671 0.086934702 -233.91251 0 47200 -233.91251 -233.91251 0.0023125693 0.0037194179 0.0056013107 -0.0023830206 -233.91251 0 47300 -233.91251 -233.91251 -1.2801319e-05 -1.387264e-05 -1.323755e-05 -1.1293768e-05 -233.91251 0 47400 -233.91251 -233.91251 -3.3754829e-09 -4.7004463e-09 -3.2891672e-09 -2.1368351e-09 -233.91251 0 47500 -233.91251 -233.91251 -2.6006919e-09 -1.3480359e-11 -6.0358857e-09 -1.7527096e-09 -233.91251 0 47508 -233.91251 -233.91251 -1.2914826e-10 2.4144339e-09 -2.226697e-09 -5.7518166e-10 -233.91251 0 Loop time of 14.1408 on 1 procs for 1001 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.912268295 -233.912506437 -233.912506437 Force two-norm initial, final = 0.614628 1.14203e-11 Force max component initial, final = 0.438001 5.26947e-12 Final line search alpha, max atom move = 1 5.26947e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.782 | 12.782 | 12.782 | 0.0 | 90.39 Neigh | 0.098431 | 0.098431 | 0.098431 | 0.0 | 0.70 Comm | 0.42821 | 0.42821 | 0.42821 | 0.0 | 3.03 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.0021043 | 0.0021043 | 0.0021043 | 0.0 | 0.01 Other | | 0.8294 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27650 ave 27650 max 27650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27650 Ave neighs/atom = 238.362 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 : 47508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47508 -233.88075 -233.88075 32.020403 -206.88301 183.3015 119.64272 -233.88075 0 47600 -233.88131 -233.88131 0.15297443 -1.0778122 2.0395317 -0.50279628 -233.88131 0 47700 -233.88131 -233.88131 0.11723445 0.62698509 -0.22742705 -0.047854684 -233.88131 0 47800 -233.88131 -233.88131 -0.0043439708 0.18976186 -0.23427871 0.031484937 -233.88131 0 47900 -233.88131 -233.88131 0.0016642188 0.054960764 -0.031330421 -0.018637687 -233.88131 0 48000 -233.88131 -233.88131 -0.00092452967 -0.0011839062 -0.00063083331 -0.00095884947 -233.88131 0 48100 -233.88131 -233.88131 -5.8044553e-05 -6.2617605e-05 -6.1104633e-05 -5.041142e-05 -233.88131 0 48200 -233.88131 -233.88131 -9.2996345e-06 2.9134536e-07 -1.9636794e-05 -8.5534551e-06 -233.88131 0 48286 -233.88131 -233.88131 6.1605854e-08 1.5779808e-07 -2.2580681e-07 2.5282629e-07 -233.88131 0 Loop time of 11.2525 on 1 procs for 778 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 = -233.88075168 -233.881311864 -233.881311864 Force two-norm initial, final = 0.660299 8.18934e-10 Force max component initial, final = 0.451356 5.51555e-10 Final line search alpha, max atom move = 1 5.51555e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8618 | 9.8618 | 9.8618 | 0.0 | 87.64 Neigh | 0.22743 | 0.22743 | 0.22743 | 0.0 | 2.02 Comm | 0.18749 | 0.18749 | 0.18749 | 0.0 | 1.67 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0016718 | 0.0016718 | 0.0016718 | 0.0 | 0.01 Other | | 0.9738 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27828 ave 27828 max 27828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27828 Ave neighs/atom = 239.897 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 : 48286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48286 -233.83917 -233.83917 39.301499 -205.81123 166.4915 157.22423 -233.83917 0 48300 -233.83988 -233.83988 -17.217117 -57.408191 16.144724 -10.387884 -233.83988 0 48400 -233.83999 -233.83999 -4.8508247 -5.1167717 -6.9767992 -2.4589033 -233.83999 0 48500 -233.84 -233.84 -0.76370874 -0.3093123 -0.81105362 -1.1707603 -233.84 0 48600 -233.84 -233.84 -0.014417216 -0.25000156 0.1692049 0.037545008 -233.84 0 48700 -233.84 -233.84 -0.0075223846 0.0027860973 -0.018421224 -0.0069320272 -233.84 0 48800 -233.84 -233.84 -3.4665264e-05 7.8851214e-05 -0.00013406417 -4.878283e-05 -233.84 0 48900 -233.84 -233.84 -6.1700608e-06 2.1906851e-06 -8.2167031e-06 -1.2484164e-05 -233.84 0 49000 -233.84 -233.84 -9.2863135e-08 -8.8780345e-08 -9.2803739e-08 -9.700532e-08 -233.84 0 49031 -233.84 -233.84 1.2826022e-07 1.6044863e-07 1.1959163e-07 1.047404e-07 -233.84 0 Loop time of 11.0714 on 1 procs for 745 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 = -233.839167952 -233.839999516 -233.839999516 Force two-norm initial, final = 0.677132 4.93318e-10 Force max component initial, final = 0.449051 3.5023e-10 Final line search alpha, max atom move = 1 3.5023e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6161 | 9.6161 | 9.6161 | 0.0 | 86.86 Neigh | 0.45751 | 0.45751 | 0.45751 | 0.0 | 4.13 Comm | 0.29708 | 0.29708 | 0.29708 | 0.0 | 2.68 Output | 0.016737 | 0.016737 | 0.016737 | 0.0 | 0.15 Modify | 0.06268 | 0.06268 | 0.06268 | 0.0 | 0.57 Other | | 0.6213 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27812 ave 27812 max 27812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27812 Ave neighs/atom = 239.759 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49031 -233.79525 -233.79525 43.858858 -182.2638 145.12701 168.71337 -233.79525 0 49100 -233.79613 -233.79613 5.2176009 -4.213723 11.606282 8.2602433 -233.79613 0 49200 -233.79615 -233.79615 -0.094863787 -0.39503631 -0.008830015 0.11927497 -233.79615 0 49300 -233.79615 -233.79615 0.043347543 0.18731452 0.031685315 -0.08895721 -233.79615 0 49400 -233.79615 -233.79615 0.00025187521 0.00029466594 0.00013042257 0.00033053711 -233.79615 0 49500 -233.79615 -233.79615 5.1734915e-07 8.0112686e-07 2.8659289e-07 4.6432772e-07 -233.79615 0 49600 -233.79615 -233.79615 -2.5661292e-08 -4.8232329e-09 -2.9285217e-08 -4.2875427e-08 -233.79615 0 49651 -233.79615 -233.79615 -1.5084177e-09 -1.1624477e-09 -3.4184428e-09 5.5637527e-11 -233.79615 0 Loop time of 9.19316 on 1 procs for 620 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 = -233.795254783 -233.796148785 -233.796148785 Force two-norm initial, final = 0.634212 1.09143e-11 Force max component initial, final = 0.39771 7.45847e-12 Final line search alpha, max atom move = 1 7.45847e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9231 | 7.9231 | 7.9231 | 0.0 | 86.19 Neigh | 0.46888 | 0.46888 | 0.46888 | 0.0 | 5.10 Comm | 0.17462 | 0.17462 | 0.17462 | 0.0 | 1.90 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0013037 | 0.0013037 | 0.0013037 | 0.0 | 0.01 Other | | 0.625 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27818 ave 27818 max 27818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27818 Ave neighs/atom = 239.81 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49651 -233.75509 -233.75509 41.160014 -150.09598 120.14769 153.42833 -233.75509 0 49700 -233.7558 -233.7558 -19.239969 -0.13633327 -19.461611 -38.121963 -233.7558 0 49800 -233.75583 -233.75583 -0.0018631454 0.087250044 -0.068450595 -0.024388886 -233.75583 0 49900 -233.75583 -233.75583 -0.052544539 -0.057872954 0.0020097133 -0.10177038 -233.75583 0 50000 -233.75583 -233.75583 -0.013206399 -0.0092204633 -0.01291482 -0.017483914 -233.75583 0 50100 -233.75583 -233.75583 -0.0010497729 -0.0013248496 -0.00084802537 -0.00097644376 -233.75583 0 50200 -233.75583 -233.75583 -5.3149012e-06 -2.3402855e-05 -1.5069753e-05 2.2527905e-05 -233.75583 0 50300 -233.75583 -233.75583 -4.5136971e-06 -1.4081982e-06 -7.3617123e-06 -4.7711808e-06 -233.75583 0 50400 -233.75583 -233.75583 6.8517259e-08 1.5817597e-08 6.0580463e-08 1.2915372e-07 -233.75583 0 50492 -233.75583 -233.75583 -8.3101252e-09 -1.4482095e-08 -4.6786692e-09 -5.7696109e-09 -233.75583 0 Loop time of 12.103 on 1 procs for 841 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 = -233.75509196 -233.755829997 -233.755829997 Force two-norm initial, final = 0.543296 3.58497e-11 Force max component initial, final = 0.334825 3.16146e-11 Final line search alpha, max atom move = 1 3.16146e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.872 | 10.872 | 10.872 | 0.0 | 89.83 Neigh | 0.13524 | 0.13524 | 0.13524 | 0.0 | 1.12 Comm | 0.3295 | 0.3295 | 0.3295 | 0.0 | 2.72 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0018139 | 0.0018139 | 0.0018139 | 0.0 | 0.01 Other | | 0.7642 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27850 ave 27850 max 27850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27850 Ave neighs/atom = 240.086 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 : 50492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50492 -233.72299 -233.72299 35.559408 -109.06876 87.545688 128.2013 -233.72299 0 50500 -233.72332 -233.72332 4.3853303 10.487816 -15.884752 18.552927 -233.72332 0 50600 -233.72347 -233.72347 1.3975229 0.21551368 2.8009879 1.1760672 -233.72347 0 50700 -233.72347 -233.72347 -0.090840432 -0.08715416 -0.19560796 0.010240823 -233.72347 0 50800 -233.72347 -233.72347 0.003030157 0.056968257 -0.0055952526 -0.042282534 -233.72347 0 50900 -233.72347 -233.72347 -0.00073560051 0.003565564 -0.0052057388 -0.00056662673 -233.72347 0 51000 -233.72347 -233.72347 -9.4341108e-07 -1.0814386e-06 -9.8022109e-07 -7.6857355e-07 -233.72347 0 51100 -233.72347 -233.72347 6.190894e-09 9.3643831e-09 3.317009e-09 5.8912898e-09 -233.72347 0 51157 -233.72347 -233.72347 -3.5446598e-10 -5.1162707e-10 -8.5821415e-10 3.0644329e-10 -233.72347 0 Loop time of 9.67997 on 1 procs for 665 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 = -233.722985926 -233.723468315 -233.723468315 Force two-norm initial, final = 0.419576 2.62016e-12 Force max component initial, final = 0.2798 1.87301e-12 Final line search alpha, max atom move = 1 1.87301e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7014 | 8.7014 | 8.7014 | 0.0 | 89.89 Neigh | 0.21766 | 0.21766 | 0.21766 | 0.0 | 2.25 Comm | 0.14017 | 0.14017 | 0.14017 | 0.0 | 1.45 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.0014255 | 0.0014255 | 0.0014255 | 0.0 | 0.01 Other | | 0.619 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27837 ave 27837 max 27837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27837 Ave neighs/atom = 239.974 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 : 51157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51157 -233.70193 -233.70193 19.770619 -71.376754 53.007572 77.681039 -233.70193 0 51200 -233.70211 -233.70211 1.1787081 4.7409708 0.5299457 -1.7347921 -233.70211 0 51300 -233.70213 -233.70213 -0.040236997 -0.10212291 0.028342085 -0.046930167 -233.70213 0 51400 -233.70213 -233.70213 0.012841196 0.14771204 -0.033846104 -0.07534235 -233.70213 0 51466 -233.70213 -233.70213 0.0005000383 -0.0091396238 0.031274024 -0.020634285 -233.70213 0 Loop time of 4.7158 on 1 procs for 309 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 = -233.701928368 -233.702126291 -233.702126291 Force two-norm initial, final = 0.261487 8.48728e-05 Force max component initial, final = 0.169554 6.82604e-05 Final line search alpha, max atom move = 1 6.82604e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9451 | 3.9451 | 3.9451 | 0.0 | 83.66 Neigh | 0.32548 | 0.32548 | 0.32548 | 0.0 | 6.90 Comm | 0.1144 | 0.1144 | 0.1144 | 0.0 | 2.43 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.02094 | 0.02094 | 0.02094 | 0.0 | 0.44 Other | | 0.3098 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27859 ave 27859 max 27859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27859 Ave neighs/atom = 240.164 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 : 51466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51466 -233.69354 -233.69354 8.2314094 -28.579905 20.254411 33.019722 -233.69354 0 51500 -233.69358 -233.69358 2.2479678 4.1226967 0.46003679 2.16117 -233.69358 0 51600 -233.69358 -233.69358 0.14082026 -0.37817906 0.3852642 0.41537563 -233.69358 0 51700 -233.69358 -233.69358 0.053105451 0.075916249 0.14998138 -0.066581274 -233.69358 0 51800 -233.69358 -233.69358 0.007001564 -0.033199368 -0.014440148 0.068644208 -233.69358 0 51900 -233.69358 -233.69358 -6.0545592e-05 -0.0014367808 -0.0014517849 0.0027069289 -233.69358 0 52000 -233.69358 -233.69358 4.5965512e-06 6.6872755e-06 5.1841553e-06 1.9182229e-06 -233.69358 0 52100 -233.69358 -233.69358 2.9515248e-06 1.4370442e-06 4.6779334e-06 2.7395969e-06 -233.69358 0 52200 -233.69358 -233.69358 -9.4860594e-10 -6.301972e-09 1.9746497e-09 1.4815045e-09 -233.69358 0 52246 -233.69358 -233.69358 1.1468811e-08 8.6108518e-10 1.9708772e-08 1.3836577e-08 -233.69358 0 Loop time of 11.1164 on 1 procs for 780 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 = -233.69353967 -233.693577772 -233.693577772 Force two-norm initial, final = 0.106814 5.55484e-11 Force max component initial, final = 0.0720755 4.30202e-11 Final line search alpha, max atom move = 1 4.30202e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9917 | 9.9917 | 9.9917 | 0.0 | 89.88 Neigh | 0.15108 | 0.15108 | 0.15108 | 0.0 | 1.36 Comm | 0.25847 | 0.25847 | 0.25847 | 0.0 | 2.33 Output | 0.020706 | 0.020706 | 0.020706 | 0.0 | 0.19 Modify | 0.017915 | 0.017915 | 0.017915 | 0.0 | 0.16 Other | | 0.6765 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 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 : 52246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52246 -233.69885 -233.69885 -1.1044762 24.02301 -11.547137 -15.789301 -233.69885 0 52300 -233.69887 -233.69887 -0.91292583 -2.7001843 -0.30751843 0.26892522 -233.69887 0 52400 -233.69887 -233.69887 0.24324657 0.23661666 0.11017864 0.38294441 -233.69887 0 52500 -233.69887 -233.69887 -0.016434225 0.026849345 -0.16555913 0.089407109 -233.69887 0 52600 -233.69887 -233.69887 0.0092716962 0.0010562374 0.012723643 0.014035208 -233.69887 0 52700 -233.69887 -233.69887 0.0086142179 0.011131725 0.017787373 -0.0030764438 -233.69887 0 52800 -233.69887 -233.69887 3.1601827e-05 -0.00053735253 0.00049904872 0.00013310929 -233.69887 0 52872 -233.69887 -233.69887 3.0906374e-06 -1.1573426e-06 9.5480412e-06 8.8121378e-07 -233.69887 0 Loop time of 9.00568 on 1 procs for 626 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 = -233.698852284 -233.69886652 -233.69886652 Force two-norm initial, final = 0.0686993 2.29959e-08 Force max component initial, final = 0.0524386 2.08422e-08 Final line search alpha, max atom move = 1 2.08422e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1142 | 8.1142 | 8.1142 | 0.0 | 90.10 Neigh | 0.099488 | 0.099488 | 0.099488 | 0.0 | 1.10 Comm | 0.24579 | 0.24579 | 0.24579 | 0.0 | 2.73 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.00 Modify | 0.017647 | 0.017647 | 0.017647 | 0.0 | 0.20 Other | | 0.5283 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27887 ave 27887 max 27887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27887 Ave neighs/atom = 240.405 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 : 52872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52872 -233.71729 -233.71729 -15.644242 63.366552 -43.832037 -66.46724 -233.71729 0 52900 -233.71743 -233.71743 0.91791328 0.93864515 0.86072187 0.95437281 -233.71743 0 53000 -233.71744 -233.71744 -0.097607416 2.0582963 0.38161492 -2.7327335 -233.71744 0 53100 -233.71744 -233.71744 -0.0041342272 -0.014578261 -0.012734248 0.014909827 -233.71744 0 53200 -233.71744 -233.71744 -0.0005725743 0.00023335316 -0.0012070079 -0.00074406819 -233.71744 0 53263 -233.71744 -233.71744 -3.3891343e-06 -9.2315515e-06 -2.8271047e-06 1.8912533e-06 -233.71744 0 Loop time of 5.7348 on 1 procs for 391 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 = -233.717293443 -233.71743956 -233.71743956 Force two-norm initial, final = 0.225219 1.00349e-07 Force max component initial, final = 0.145087 2.35612e-08 Final line search alpha, max atom move = 1 2.35612e-08 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1873 | 5.1873 | 5.1873 | 0.0 | 90.45 Neigh | 0.20743 | 0.20743 | 0.20743 | 0.0 | 3.62 Comm | 0.12163 | 0.12163 | 0.12163 | 0.0 | 2.12 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.01 Other | | 0.2175 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 53263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53263 -233.74721 -233.74721 -30.708544 96.511982 -75.090606 -113.54701 -233.74721 0 53300 -233.74758 -233.74758 7.0608874 6.7739977 6.990524 7.4181406 -233.74758 0 53400 -233.7476 -233.7476 -0.95871263 1.1783005 -1.7747994 -2.279639 -233.7476 0 53500 -233.7476 -233.7476 -0.83797092 -1.2916978 -1.3224326 0.10021764 -233.7476 0 53600 -233.7476 -233.7476 -0.18877345 -0.87701011 0.18561076 0.125079 -233.7476 0 53700 -233.7476 -233.7476 -0.022765921 -0.027158536 0.013919696 -0.055058925 -233.7476 0 53800 -233.7476 -233.7476 -8.9955313e-05 0.00085295614 -0.00095929838 -0.0001635237 -233.7476 0 53900 -233.7476 -233.7476 2.269393e-06 4.6903766e-05 -6.5274847e-05 2.517926e-05 -233.7476 0 54000 -233.7476 -233.7476 -2.2181386e-08 3.1573076e-07 -4.9853826e-07 1.1626335e-07 -233.7476 0 54100 -233.7476 -233.7476 -4.6507947e-09 -2.3069423e-09 -2.8069688e-09 -8.8384731e-09 -233.7476 0 54137 -233.7476 -233.7476 -2.7727753e-09 2.2946332e-09 -3.4725155e-09 -7.1404435e-09 -233.7476 0 Loop time of 12.6318 on 1 procs for 874 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 = -233.747205896 -233.747599953 -233.747599953 Force two-norm initial, final = 0.369221 2.71494e-11 Force max component initial, final = 0.247845 1.55866e-11 Final line search alpha, max atom move = 1 1.55866e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.369 | 11.369 | 11.369 | 0.0 | 90.00 Neigh | 0.24798 | 0.24798 | 0.24798 | 0.0 | 1.96 Comm | 0.308 | 0.308 | 0.308 | 0.0 | 2.44 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0018106 | 0.0018106 | 0.0018106 | 0.0 | 0.01 Other | | 0.7048 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27903 ave 27903 max 27903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27903 Ave neighs/atom = 240.543 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 : 54137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54137 -233.78581 -233.78581 -41.737829 132.94677 -106.59187 -151.56839 -233.78581 0 54200 -233.78648 -233.78648 -2.0120768 -5.9230867 -4.148541 4.0353973 -233.78648 0 54300 -233.7865 -233.7865 0.10563456 0.45255295 0.23307483 -0.36872411 -233.7865 0 54400 -233.7865 -233.7865 -0.26220196 -0.50701178 -0.13805088 -0.14154322 -233.7865 0 54500 -233.7865 -233.7865 0.046657963 0.028679362 0.050544755 0.060749771 -233.7865 0 54600 -233.7865 -233.7865 -0.0002195352 -0.0023341469 -0.0035108311 0.0051863724 -233.7865 0 54700 -233.7865 -233.7865 -4.3518939e-07 7.0326122e-06 9.2412921e-06 -1.7579472e-05 -233.7865 0 54744 -233.7865 -233.7865 -6.1117537e-07 -9.8293783e-06 4.3577922e-06 3.6380599e-06 -233.7865 0 Loop time of 9.02754 on 1 procs for 607 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 = -233.785812922 -233.786496165 -233.786496165 Force two-norm initial, final = 0.503849 2.51125e-08 Force max component initial, final = 0.330811 2.14467e-08 Final line search alpha, max atom move = 1 2.14467e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7616 | 7.7616 | 7.7616 | 0.0 | 85.98 Neigh | 0.34086 | 0.34086 | 0.34086 | 0.0 | 3.78 Comm | 0.20701 | 0.20701 | 0.20701 | 0.0 | 2.29 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 0.01 Other | | 0.7165 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 54744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54744 -233.82912 -233.82912 -45.070764 164.22545 -133.20139 -166.23635 -233.82912 0 54800 -233.82996 -233.82996 1.7872598 1.4141543 2.0984872 1.849138 -233.82996 0 54900 -233.82999 -233.82999 0.085443531 -1.2193235 0.11703169 1.3586224 -233.82999 0 55000 -233.82999 -233.82999 -0.5542887 -0.70644577 -0.99750891 0.041088577 -233.82999 0 55100 -233.82999 -233.82999 0.11338591 0.096395193 -0.054486419 0.29824897 -233.82999 0 55200 -233.82999 -233.82999 -0.011918833 -0.086958663 0.0067064378 0.044495726 -233.82999 0 55300 -233.82999 -233.82999 -0.0010212264 -0.00096147565 -0.0012367644 -0.00086543927 -233.82999 0 55400 -233.82999 -233.82999 -0.00098961688 0.00082735504 -0.002501836 -0.0012943697 -233.82999 0 55500 -233.82999 -233.82999 3.8051058e-06 -4.7142031e-05 -7.6613344e-05 0.00013517069 -233.82999 0 55600 -233.82999 -233.82999 3.0574353e-09 -3.498462e-08 7.1359422e-08 -2.7202496e-08 -233.82999 0 55700 -233.82999 -233.82999 -6.1951666e-09 -2.8654826e-09 -2.6402388e-08 1.0682371e-08 -233.82999 0 55745 -233.82999 -233.82999 1.3768417e-09 2.8937413e-09 -3.243148e-09 4.4799318e-09 -233.82999 0 Loop time of 14.0452 on 1 procs for 1001 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 = -233.829116767 -233.829986661 -233.829986661 Force two-norm initial, final = 0.593448 1.99513e-11 Force max component initial, final = 0.362787 9.77759e-12 Final line search alpha, max atom move = 1 9.77759e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.566 | 12.566 | 12.566 | 0.0 | 89.47 Neigh | 0.2842 | 0.2842 | 0.2842 | 0.0 | 2.02 Comm | 0.31881 | 0.31881 | 0.31881 | 0.0 | 2.27 Output | 0.020866 | 0.020866 | 0.020866 | 0.0 | 0.15 Modify | 0.022683 | 0.022683 | 0.022683 | 0.0 | 0.16 Other | | 0.8324 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55745 -233.87161 -233.87161 -42.884787 191.12032 -156.61969 -163.15499 -233.87161 0 55800 -233.87245 -233.87245 -7.2269605 -11.328895 3.2940454 -13.646032 -233.87245 0 55900 -233.87248 -233.87248 -0.89932947 1.1136756 -2.4373813 -1.3742828 -233.87248 0 56000 -233.87248 -233.87248 -0.12671756 -0.15648521 0.12278562 -0.3464531 -233.87248 0 56100 -233.87248 -233.87248 -0.0065414185 0.041085126 0.019212922 -0.079922303 -233.87248 0 56200 -233.87248 -233.87248 0.041422194 0.12323661 0.019314492 -0.018284514 -233.87248 0 56300 -233.87248 -233.87248 0.0023217451 0.0049677951 0.00067515579 0.0013222843 -233.87248 0 56400 -233.87248 -233.87248 0.0021388433 0.0037165097 -0.0012252309 0.0039252512 -233.87248 0 56500 -233.87248 -233.87248 7.2837891e-07 1.0763867e-06 2.4265305e-06 -1.3177805e-06 -233.87248 0 56600 -233.87248 -233.87248 1.8224756e-08 3.5102034e-08 -3.0886497e-09 2.2660883e-08 -233.87248 0 56644 -233.87248 -233.87248 8.1101113e-10 1.1225965e-10 1.5411641e-09 7.7960964e-10 -233.87248 0 Loop time of 12.3494 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 = -233.871607659 -233.872478758 -233.872478758 Force two-norm initial, final = 0.651709 7.57102e-12 Force max component initial, final = 0.417045 3.36344e-12 Final line search alpha, max atom move = 1 3.36344e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.98 | 10.98 | 10.98 | 0.0 | 88.91 Neigh | 0.47747 | 0.47747 | 0.47747 | 0.0 | 3.87 Comm | 0.26386 | 0.26386 | 0.26386 | 0.0 | 2.14 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.0017757 | 0.0017757 | 0.0017757 | 0.0 | 0.01 Other | | 0.6265 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56644 -233.90638 -233.90638 -36.60909 199.57546 -175.74918 -133.65355 -233.90638 0 56700 -233.907 -233.907 0.34516433 1.6536756 0.65151839 -1.269701 -233.907 0 56800 -233.90702 -233.90702 1.1136118 2.00217 0.54508984 0.79357559 -233.90702 0 56900 -233.90702 -233.90702 -0.48696656 0.33737481 -0.93836055 -0.85991394 -233.90702 0 57000 -233.90702 -233.90702 -0.11812316 -0.082493027 0.12492418 -0.39680063 -233.90702 0 57100 -233.90702 -233.90702 -0.01358724 -0.0022132485 0.026645627 -0.065194097 -233.90702 0 57200 -233.90702 -233.90702 -2.9761019e-05 0.0078974944 -0.023127854 0.015141077 -233.90702 0 57300 -233.90702 -233.90702 -0.013973728 -0.045037331 0.023208399 -0.02009225 -233.90702 0 57302 -233.90702 -233.90702 0.00076552706 -0.0034599676 -0.0056210592 0.011377608 -233.90702 0 Loop time of 9.23661 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.906379613 -233.907024831 -233.907024831 Force two-norm initial, final = 0.65312 4.04781e-05 Force max component initial, final = 0.435448 2.48262e-05 Final line search alpha, max atom move = 1 2.48262e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0238 | 8.0238 | 8.0238 | 0.0 | 86.87 Neigh | 0.40529 | 0.40529 | 0.40529 | 0.0 | 4.39 Comm | 0.29731 | 0.29731 | 0.29731 | 0.0 | 3.22 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.01 Other | | 0.5086 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27768 ave 27768 max 27768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27768 Ave neighs/atom = 239.379 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 : 57302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57302 -233.92532 -233.92532 -23.39235 199.94544 -190.05774 -80.064747 -233.92532 0 57400 -233.92564 -233.92564 0.0323378 1.2292672 0.20853071 -1.3407845 -233.92564 0 57500 -233.92564 -233.92564 -1.4415855 -1.5701833 -2.7984716 0.043898428 -233.92564 0 57600 -233.92565 -233.92565 0.56966452 0.85600226 -0.20675057 1.0597418 -233.92565 0 57700 -233.92565 -233.92565 -0.089918093 -0.074113057 -0.13101478 -0.064626441 -233.92565 0 57800 -233.92565 -233.92565 -0.082257833 -0.057691871 -0.19223403 0.0031524032 -233.92565 0 57900 -233.92565 -233.92565 -0.023650055 -0.012295399 -0.0099566343 -0.048698133 -233.92565 0 58000 -233.92565 -233.92565 -0.039146829 -0.13812187 -0.031765359 0.052446739 -233.92565 0 58100 -233.92565 -233.92565 8.2101456e-05 -0.00016280395 0.00011880874 0.00029029958 -233.92565 0 58200 -233.92565 -233.92565 -1.8883258e-06 -1.6651123e-07 3.6295232e-06 -9.1279892e-06 -233.92565 0 58300 -233.92565 -233.92565 4.9014308e-06 1.0052899e-06 -4.1055334e-07 1.4109556e-05 -233.92565 0 58339 -233.92565 -233.92565 -3.8437863e-07 -3.6501753e-06 -2.9973901e-06 5.4944294e-06 -233.92565 0 Loop time of 14.26 on 1 procs for 1037 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.925316249 -233.925645835 -233.925645835 Force two-norm initial, final = 0.627951 1.60405e-08 Force max component initial, final = 0.436217 1.19876e-08 Final line search alpha, max atom move = 1 1.19876e-08 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.777 | 12.777 | 12.777 | 0.0 | 89.60 Neigh | 0.28665 | 0.28665 | 0.28665 | 0.0 | 2.01 Comm | 0.39023 | 0.39023 | 0.39023 | 0.0 | 2.74 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.0020783 | 0.0020783 | 0.0020783 | 0.0 | 0.01 Other | | 0.8037 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27745 ave 27745 max 27745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27745 Ave neighs/atom = 239.181 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 : 58339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58339 -233.92065 -233.92065 7.532916 189.86424 -191.5072 24.241712 -233.92065 0 58400 -233.92084 -233.92084 0.19663529 -0.02212591 0.70082273 -0.088790962 -233.92084 0 58500 -233.92084 -233.92084 -0.085039833 0.091684739 0.054392698 -0.40119694 -233.92084 0 58600 -233.92085 -233.92085 -0.0024827315 -0.13205242 -0.07787417 0.2024784 -233.92085 0 58700 -233.92085 -233.92085 -0.0025081454 0.0097099552 -0.0027780822 -0.014456309 -233.92085 0 58800 -233.92085 -233.92085 3.33207e-07 2.4558607e-06 -1.0682068e-05 9.2258285e-06 -233.92085 0 58900 -233.92085 -233.92085 8.5058292e-08 -1.3617681e-06 2.4171067e-06 -8.001637e-07 -233.92085 0 59000 -233.92085 -233.92085 -2.5629481e-09 -5.7803096e-09 -3.0691394e-09 1.1606046e-09 -233.92085 0 59088 -233.92085 -233.92085 -1.1832353e-08 -2.4446542e-08 -1.0259049e-08 -7.914691e-10 -233.92085 0 Loop time of 10.1488 on 1 procs for 749 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.920653676 -233.920845291 -233.920845291 Force two-norm initial, final = 0.591011 5.83298e-11 Force max component initial, final = 0.417784 5.33146e-11 Final line search alpha, max atom move = 1 5.33146e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7867 | 8.7867 | 8.7867 | 0.0 | 86.58 Neigh | 0.099876 | 0.099876 | 0.099876 | 0.0 | 0.98 Comm | 0.31521 | 0.31521 | 0.31521 | 0.0 | 3.11 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0014708 | 0.0014708 | 0.0014708 | 0.0 | 0.01 Other | | 0.9452 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27757 ave 27757 max 27757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27757 Ave neighs/atom = 239.284 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 : 59088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59088 -233.8864 -233.8864 34.078785 157.28842 -185.4395 130.38744 -233.8864 0 59100 -233.88692 -233.88692 -1.6638275 -3.7460376 -0.46464267 -0.78080238 -233.88692 0 59200 -233.88704 -233.88704 -0.39027339 -3.7950562 2.0250496 0.59918644 -233.88704 0 59300 -233.88704 -233.88704 -0.28529629 -0.15630502 0.36082932 -1.0604132 -233.88704 0 59400 -233.88704 -233.88704 -0.062181497 -0.20717975 -0.32606717 0.34670243 -233.88704 0 59500 -233.88704 -233.88704 0.032114887 -0.012714355 0.045052192 0.064006825 -233.88704 0 59600 -233.88704 -233.88704 0.073484172 -0.0008753946 0.12837671 0.092951205 -233.88704 0 59700 -233.88704 -233.88704 0.043294493 0.010275031 0.10908621 0.010522237 -233.88704 0 59800 -233.88704 -233.88704 -0.001228508 0.0346863 -0.060852995 0.022481171 -233.88704 0 59900 -233.88704 -233.88704 3.0369506e-05 -2.9572892e-05 0.00010865515 1.2026263e-05 -233.88704 0 60000 -233.88704 -233.88704 1.580115e-06 9.4489884e-07 1.8637035e-06 1.9317427e-06 -233.88704 0 60100 -233.88704 -233.88704 -1.487133e-08 -1.2097249e-08 -1.561174e-08 -1.6905001e-08 -233.88704 0 60123 -233.88704 -233.88704 6.6041331e-09 1.1014053e-08 4.0487575e-09 4.7495891e-09 -233.88704 0 Loop time of 14.221 on 1 procs for 1035 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 = -233.886400286 -233.887044247 -233.887044247 Force two-norm initial, final = 0.606349 3.3582e-11 Force max component initial, final = 0.404554 2.40241e-11 Final line search alpha, max atom move = 1 2.40241e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.625 | 12.625 | 12.625 | 0.0 | 88.78 Neigh | 0.2282 | 0.2282 | 0.2282 | 0.0 | 1.60 Comm | 0.29268 | 0.29268 | 0.29268 | 0.0 | 2.06 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.00211 | 0.00211 | 0.00211 | 0.0 | 0.01 Other | | 1.073 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27762 ave 27762 max 27762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27762 Ave neighs/atom = 239.328 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60123 -233.82042 -233.82042 68.48053 116.47139 -170.97267 259.94287 -233.82042 0 60200 -233.82235 -233.82235 13.550344 2.3678923 43.915342 -5.6322026 -233.82235 0 60300 -233.82239 -233.82239 -0.16932293 -0.28223734 0.35945637 -0.58518782 -233.82239 0 60400 -233.82239 -233.82239 -0.18879429 -0.52666802 0.11469486 -0.15440971 -233.82239 0 60500 -233.82239 -233.82239 0.094681395 0.21112609 0.094829685 -0.021911586 -233.82239 0 60600 -233.8224 -233.8224 -0.030496951 -0.031669803 -0.10090052 0.041079467 -233.8224 0 60700 -233.8224 -233.8224 0.029356629 0.075003226 0.079760193 -0.066693531 -233.8224 0 60800 -233.8224 -233.8224 0.00058867745 -0.0065088607 -0.016191982 0.024466875 -233.8224 0 60900 -233.8224 -233.8224 1.8393539e-06 -2.2440224e-05 3.6574048e-05 -8.6157616e-06 -233.8224 0 61000 -233.8224 -233.8224 -1.1935648e-08 1.833412e-08 -7.8196057e-08 2.4054994e-08 -233.8224 0 61018 -233.8224 -233.8224 3.0510077e-09 -8.9018075e-08 -2.4566737e-07 3.4383847e-07 -233.8224 0 Loop time of 12.4667 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 = -233.820423026 -233.822395074 -233.822395074 Force two-norm initial, final = 0.738031 9.44027e-10 Force max component initial, final = 0.567138 7.50079e-10 Final line search alpha, max atom move = 1 7.50079e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.8 | 10.8 | 10.8 | 0.0 | 86.63 Neigh | 0.39628 | 0.39628 | 0.39628 | 0.0 | 3.18 Comm | 0.41776 | 0.41776 | 0.41776 | 0.0 | 3.35 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.00 Modify | 0.0427 | 0.0427 | 0.0427 | 0.0 | 0.34 Other | | 0.8096 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27745 ave 27745 max 27745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27745 Ave neighs/atom = 239.181 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61018 -233.72514 -233.72514 96.599235 63.731691 -150.33432 376.40033 -233.72514 0 61100 -233.72905 -233.72905 4.410675 1.4224884 0.1118067 11.69773 -233.72905 0 61200 -233.72909 -233.72909 -0.749176 0.38960413 -1.3668853 -1.2702469 -233.72909 0 61300 -233.72909 -233.72909 -0.39609633 0.5023225 -0.51849396 -1.1721175 -233.72909 0 61400 -233.72909 -233.72909 0.015378751 -0.13957623 0.062366 0.12334648 -233.72909 0 61500 -233.72909 -233.72909 -0.03713552 0.12237363 -0.045576128 -0.18820406 -233.72909 0 61600 -233.72909 -233.72909 -0.057083849 -0.026572751 -0.069385986 -0.075292811 -233.72909 0 61700 -233.72909 -233.72909 -0.057795592 -0.014647058 -0.15831341 -0.00042630984 -233.72909 0 61733 -233.72909 -233.72909 -0.0006842725 0.0045311633 -0.0059565059 -0.00062747496 -233.72909 0 Loop time of 10.0233 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 = -233.725137726 -233.729092691 -233.729092691 Force two-norm initial, final = 0.917892 3.21858e-05 Force max component initial, final = 0.821354 1.30036e-05 Final line search alpha, max atom move = 1 1.30036e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.617 | 8.617 | 8.617 | 0.0 | 85.97 Neigh | 0.32609 | 0.32609 | 0.32609 | 0.0 | 3.25 Comm | 0.27676 | 0.27676 | 0.27676 | 0.0 | 2.76 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.02186 | 0.02186 | 0.02186 | 0.0 | 0.22 Other | | 0.7813 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27743 ave 27743 max 27743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27743 Ave neighs/atom = 239.164 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 : 61733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61733 -233.60696 -233.60696 121.30599 11.283587 -127.98126 480.61565 -233.60696 0 61800 -233.61299 -233.61299 15.685421 -10.880882 19.407072 38.530072 -233.61299 0 61900 -233.61312 -233.61312 -0.48802024 -0.42238928 0.29273332 -1.3344048 -233.61312 0 62000 -233.61312 -233.61312 -1.2149809 0.23004867 -2.1024028 -1.7725885 -233.61312 0 62100 -233.61312 -233.61312 0.6544553 -0.30714963 2.2628534 0.0076620925 -233.61312 0 62200 -233.61312 -233.61312 0.020838792 0.022897925 0.036679514 0.0029389376 -233.61312 0 62300 -233.61312 -233.61312 0.0021752037 -0.010809525 0.019302141 -0.0019670057 -233.61312 0 62400 -233.61312 -233.61312 0.0011359677 -0.0012924893 0.0017752582 0.0029251341 -233.61312 0 62500 -233.61312 -233.61312 0.00017134185 0.0001656371 0.00013882361 0.00020956484 -233.61312 0 62600 -233.61312 -233.61312 -1.0656397e-09 2.6973466e-08 -2.8773858e-08 -1.3965269e-09 -233.61312 0 62698 -233.61312 -233.61312 1.153022e-09 4.3299966e-09 1.9906329e-09 -2.8615636e-09 -233.61312 0 Loop time of 13.7537 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 = -233.606959415 -233.613124839 -233.613124839 Force two-norm initial, final = 1.11541 1.21966e-11 Force max component initial, final = 1.04901 9.4545e-12 Final line search alpha, max atom move = 1 9.4545e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.964 | 11.964 | 11.964 | 0.0 | 86.99 Neigh | 0.56845 | 0.56845 | 0.56845 | 0.0 | 4.13 Comm | 0.37257 | 0.37257 | 0.37257 | 0.0 | 2.71 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.022341 | 0.022341 | 0.022341 | 0.0 | 0.16 Other | | 0.8257 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27740 ave 27740 max 27740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27740 Ave neighs/atom = 239.138 Neighbor list builds = 140 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62698 -233.47471 -233.47471 136.35023 -36.090716 -106.74174 551.88315 -233.47471 0 62700 -233.47524 -233.47524 44.435761 75.331753 84.463107 -26.487577 -233.47524 0 62800 -233.4825 -233.4825 -4.4934266 -22.148919 -7.2854891 15.954128 -233.4825 0 62900 -233.48254 -233.48254 5.8516954 3.6230406 4.7566475 9.1753981 -233.48254 0 63000 -233.48256 -233.48256 -0.3020176 2.8652174 -2.835573 -0.93569725 -233.48256 0 63100 -233.48257 -233.48257 0.29412775 -0.10507134 0.40479726 0.58265734 -233.48257 0 63200 -233.48257 -233.48257 -0.20272946 -0.10946652 -0.16258104 -0.33614083 -233.48257 0 63300 -233.48257 -233.48257 -0.0091655834 -0.059987874 0.039637065 -0.0071459413 -233.48257 0 63400 -233.48257 -233.48257 -0.0044149854 -0.0057052893 0.00017648357 -0.0077161505 -233.48257 0 63500 -233.48257 -233.48257 5.3518153e-05 5.0670492e-05 5.4813548e-05 5.507042e-05 -233.48257 0 63600 -233.48257 -233.48257 -1.7398969e-08 -1.2746745e-07 2.4066676e-08 5.1203865e-08 -233.48257 0 63675 -233.48257 -233.48257 5.1894867e-09 1.0388991e-08 -2.3754458e-09 7.5549147e-09 -233.48257 0 Loop time of 14.3532 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 = -233.474713246 -233.482574502 -233.482574502 Force two-norm initial, final = 1.2637 2.8605e-11 Force max component initial, final = 1.20494 2.26939e-11 Final line search alpha, max atom move = 1 2.26939e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.835 | 11.835 | 11.835 | 0.0 | 82.46 Neigh | 1.3469 | 1.3469 | 1.3469 | 0.0 | 9.38 Comm | 0.32944 | 0.32944 | 0.32944 | 0.0 | 2.30 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0019934 | 0.0019934 | 0.0019934 | 0.0 | 0.01 Other | | 0.8395 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27705 ave 27705 max 27705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27705 Ave neighs/atom = 238.836 Neighbor list builds = 215 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63675 -233.33684 -233.33684 148.9161 -72.331962 -79.109035 598.18928 -233.33684 0 63700 -233.34461 -233.34461 6.7914289 7.86857 13.880725 -1.3750079 -233.34461 0 63800 -233.3456 -233.3456 -18.670784 -17.617527 -24.036896 -14.357929 -233.3456 0 63900 -233.34564 -233.34564 0.31558557 -0.81137051 -2.6433981 4.4015253 -233.34564 0 64000 -233.34564 -233.34564 -1.4257369 -1.2184922 -0.56908361 -2.489635 -233.34564 0 64100 -233.34564 -233.34564 0.029685441 0.016407887 0.058265666 0.01438277 -233.34564 0 64200 -233.34564 -233.34564 -0.0028664192 -0.0030688789 -0.0032946255 -0.0022357531 -233.34564 0 64300 -233.34564 -233.34564 4.7196556e-05 2.2342878e-05 1.5786368e-05 0.00010346042 -233.34564 0 64316 -233.34564 -233.34564 -0.00014556969 -0.00019667608 -0.0001988759 -4.1157088e-05 -233.34564 0 Loop time of 9.38844 on 1 procs for 641 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.336835742 -233.345641986 -233.345641986 Force two-norm initial, final = 1.36285 6.21405e-07 Force max component initial, final = 1.3065 4.3454e-07 Final line search alpha, max atom move = 1 4.3454e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.748 | 7.748 | 7.748 | 0.0 | 82.53 Neigh | 0.72446 | 0.72446 | 0.72446 | 0.0 | 7.72 Comm | 0.31028 | 0.31028 | 0.31028 | 0.0 | 3.30 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.038001 | 0.038001 | 0.038001 | 0.0 | 0.40 Other | | 0.5674 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27684 ave 27684 max 27684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27684 Ave neighs/atom = 238.655 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64316 -233.20087 -233.20087 145.53816 -104.92117 -62.07328 603.60893 -233.20087 0 64400 -233.2096 -233.2096 -20.339808 27.051053 -37.677151 -50.393325 -233.2096 0 64500 -233.20965 -233.20965 -2.224546 -0.86615251 -5.3935614 -0.413924 -233.20965 0 64600 -233.20966 -233.20966 -2.0748301 -2.1059945 -3.8084417 -0.31005424 -233.20966 0 64700 -233.20967 -233.20967 0.23981002 0.31922361 0.25342401 0.14678244 -233.20967 0 64800 -233.20967 -233.20967 -0.035460422 -0.31722522 0.24173832 -0.030894371 -233.20967 0 64900 -233.20967 -233.20967 0.097940588 -0.073554292 0.20790082 0.15947524 -233.20967 0 65000 -233.20967 -233.20967 -0.062147625 -0.12187658 0.055643738 -0.12021003 -233.20967 0 65100 -233.20967 -233.20967 -0.00024386598 -0.0049355795 -0.005851488 0.01005547 -233.20967 0 65200 -233.20967 -233.20967 -0.00025315547 -0.00085290411 -0.0004305095 0.00052394719 -233.20967 0 65300 -233.20967 -233.20967 -5.0797669e-06 -2.7944165e-06 -7.587623e-06 -4.8572613e-06 -233.20967 0 65400 -233.20967 -233.20967 -2.7750905e-08 -3.8619434e-08 -1.5662804e-08 -2.8970476e-08 -233.20967 0 65500 -233.20967 -233.20967 2.9050039e-08 -1.131518e-07 8.9799265e-08 1.1050265e-07 -233.20967 0 65532 -233.20967 -233.20967 8.5132983e-09 1.5458016e-08 1.5213548e-08 -5.1316687e-09 -233.20967 0 Loop time of 17.2454 on 1 procs for 1216 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.200870341 -233.209668378 -233.209668378 Force two-norm initial, final = 1.38056 4.9924e-11 Force max component initial, final = 1.31887 3.37965e-11 Final line search alpha, max atom move = 1 3.37965e-11 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.552 | 14.552 | 14.552 | 0.0 | 84.38 Neigh | 1.0042 | 1.0042 | 1.0042 | 0.0 | 5.82 Comm | 0.47836 | 0.47836 | 0.47836 | 0.0 | 2.77 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.0024867 | 0.0024867 | 0.0024867 | 0.0 | 0.01 Other | | 1.208 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27660 ave 27660 max 27660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27660 Ave neighs/atom = 238.448 Neighbor list builds = 164 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 : 65532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65532 -233.07251 -233.07251 139.45511 -118.1406 -47.867209 584.37312 -233.07251 0 65600 -233.08028 -233.08028 0.18478521 34.959619 -18.776883 -15.628381 -233.08028 0 65700 -233.08052 -233.08052 -0.96790044 -0.43666348 -5.1285461 2.6615083 -233.08052 0 65800 -233.08052 -233.08052 0.26261821 0.22066848 -0.13941925 0.70660539 -233.08052 0 65900 -233.08052 -233.08052 0.52720186 0.72694861 0.23093171 0.62372527 -233.08052 0 66000 -233.08052 -233.08052 0.00013276686 -0.0069357149 0.0022406773 0.0050933383 -233.08052 0 66100 -233.08052 -233.08052 0.012295443 -0.0012287204 0.012053718 0.026061332 -233.08052 0 66200 -233.08052 -233.08052 0.0053817421 0.0069387753 0.0034857874 0.0057206635 -233.08052 0 66300 -233.08052 -233.08052 5.0187172e-05 0.00027215291 0.00012226251 -0.0002438539 -233.08052 0 66375 -233.08052 -233.08052 -7.0464699e-09 7.0243477e-09 -3.1755738e-09 -2.4988184e-08 -233.08052 0 Loop time of 12.0194 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 = -233.072512247 -233.080520158 -233.080520158 Force two-norm initial, final = 1.34039 9.65735e-11 Force max component initial, final = 1.27738 5.46139e-11 Final line search alpha, max atom move = 1 5.46139e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.929 | 9.929 | 9.929 | 0.0 | 82.61 Neigh | 0.77803 | 0.77803 | 0.77803 | 0.0 | 6.47 Comm | 0.42191 | 0.42191 | 0.42191 | 0.0 | 3.51 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.042598 | 0.042598 | 0.042598 | 0.0 | 0.35 Other | | 0.8475 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27652 ave 27652 max 27652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27652 Ave neighs/atom = 238.379 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66375 -232.95565 -232.95565 130.72906 -120.14428 -31.429773 543.76123 -232.95565 0 66400 -232.96171 -232.96171 -43.411043 -71.894934 3.9073683 -62.245565 -232.96171 0 66500 -232.96244 -232.96244 2.1052995 8.0586806 0.60893064 -2.3517128 -232.96244 0 66600 -232.96245 -232.96245 0.027840106 -0.92698213 0.49568602 0.51481643 -232.96245 0 66700 -232.96245 -232.96245 0.32953853 0.37470007 0.11731549 0.49660003 -232.96245 0 66800 -232.96245 -232.96245 -0.00055016767 0.011276591 -0.0011589402 -0.011768154 -232.96245 0 66900 -232.96245 -232.96245 0.00022138792 -0.0034453528 1.3735821e-05 0.0040957807 -232.96245 0 67000 -232.96245 -232.96245 -0.00024826485 -0.0014634448 0.0028297213 -0.0021110711 -232.96245 0 67036 -232.96245 -232.96245 -0.004769392 -0.0044173583 -0.0058187058 -0.0040721118 -232.96245 0 Loop time of 9.43055 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 = -232.955654598 -232.96244617 -232.96244617 Force two-norm initial, final = 1.24963 1.84055e-05 Force max component initial, final = 1.18909 1.27284e-05 Final line search alpha, max atom move = 1 1.27284e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1473 | 8.1473 | 8.1473 | 0.0 | 86.39 Neigh | 0.46565 | 0.46565 | 0.46565 | 0.0 | 4.94 Comm | 0.14071 | 0.14071 | 0.14071 | 0.0 | 1.49 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0013387 | 0.0013387 | 0.0013387 | 0.0 | 0.01 Other | | 0.6753 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27620 ave 27620 max 27620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27620 Ave neighs/atom = 238.103 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67036 -232.85277 -232.85277 122.88111 -107.56119 -22.248654 498.45317 -232.85277 0 67100 -232.85814 -232.85814 0.58126476 -0.0081274643 -0.29509336 2.0470151 -232.85814 0 67200 -232.85825 -232.85825 -0.81084707 0.43397528 -0.6468989 -2.2196176 -232.85825 0 67300 -232.85825 -232.85825 0.045135515 -0.29956347 0.52835055 -0.09338054 -232.85825 0 67400 -232.85825 -232.85825 0.74870841 0.5294852 0.4138412 1.3027988 -232.85825 0 67500 -232.85825 -232.85825 0.30944623 0.076768778 0.33336867 0.51820124 -232.85825 0 67600 -232.85825 -232.85825 0.066444364 0.015009505 0.086496819 0.097826768 -232.85825 0 67700 -232.85825 -232.85825 0.097337895 -0.07957466 0.27622827 0.095360069 -232.85825 0 67800 -232.85825 -232.85825 -0.00018274189 -0.0018530272 0.00027839681 0.0010264047 -232.85825 0 67900 -232.85825 -232.85825 -2.4486078e-05 -6.7970316e-05 -1.7835979e-05 1.2348062e-05 -232.85825 0 67907 -232.85825 -232.85825 0.00011068572 3.2199821e-05 0.000354042 -5.4184667e-05 -232.85825 0 Loop time of 12.3756 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.852767944 -232.85825081 -232.85825081 Force two-norm initial, final = 1.14241 7.89995e-07 Force max component initial, final = 1.09044 7.7476e-07 Final line search alpha, max atom move = 1 7.7476e-07 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.694 | 10.694 | 10.694 | 0.0 | 86.41 Neigh | 0.64879 | 0.64879 | 0.64879 | 0.0 | 5.24 Comm | 0.38207 | 0.38207 | 0.38207 | 0.0 | 3.09 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.0017643 | 0.0017643 | 0.0017643 | 0.0 | 0.01 Other | | 0.6486 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27566 ave 27566 max 27566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27566 Ave neighs/atom = 237.638 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67907 -232.76582 -232.76582 105.38528 -96.732112 -15.537647 428.42559 -232.76582 0 68000 -232.7698 -232.7698 9.8477271 22.469797 11.027337 -3.9539524 -232.7698 0 68100 -232.76986 -232.76986 -0.10757797 0.0063395223 0.009302328 -0.33837575 -232.76986 0 68200 -232.76986 -232.76986 0.09073852 0.080624268 -0.067268264 0.25885956 -232.76986 0 68300 -232.76986 -232.76986 0.046343769 0.060227605 0.033584225 0.045219478 -232.76986 0 68342 -232.76986 -232.76986 -0.0024918124 -0.0026328128 -0.0025124219 -0.0023302026 -232.76986 0 Loop time of 6.42278 on 1 procs for 435 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.765819414 -232.769859271 -232.769859271 Force two-norm initial, final = 0.983473 1.31189e-05 Force max component initial, final = 0.937599 5.76445e-06 Final line search alpha, max atom move = 1 5.76445e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2886 | 5.2886 | 5.2886 | 0.0 | 82.34 Neigh | 0.60454 | 0.60454 | 0.60454 | 0.0 | 9.41 Comm | 0.17018 | 0.17018 | 0.17018 | 0.0 | 2.65 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.01 Other | | 0.3584 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27575 ave 27575 max 27575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27575 Ave neighs/atom = 237.716 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68342 -232.69551 -232.69551 81.343824 -89.821682 -13.145791 346.99895 -232.69551 0 68400 -232.69807 -232.69807 -0.57986139 0.2142047 -1.016654 -0.93713486 -232.69807 0 68500 -232.69816 -232.69816 -0.20761835 -0.29984129 -0.16629003 -0.15672374 -232.69816 0 68600 -232.69816 -232.69816 0.0295403 0.11776854 -0.2777989 0.24865126 -232.69816 0 68700 -232.69816 -232.69816 0.07651597 0.069392964 0.032849887 0.12730506 -232.69816 0 68800 -232.69816 -232.69816 -0.069402114 -0.10162849 -0.10225579 -0.004322059 -232.69816 0 68900 -232.69816 -232.69816 -0.008304946 -0.0013346807 -0.0087066428 -0.014873514 -232.69816 0 69000 -232.69816 -232.69816 -0.00053296189 -0.0047689269 0.00029025887 0.0028797823 -232.69816 0 69100 -232.69816 -232.69816 -0.00010193338 0.0026116876 8.1685239e-06 -0.0029256562 -232.69816 0 69144 -232.69816 -232.69816 -1.6472837e-06 -6.5849352e-06 -1.3897689e-05 1.5540773e-05 -232.69816 0 Loop time of 11.0742 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.695509059 -232.698157546 -232.698157546 Force two-norm initial, final = 0.802542 2.57617e-07 Force max component initial, final = 0.759653 7.68868e-08 Final line search alpha, max atom move = 1 7.68868e-08 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.579 | 9.579 | 9.579 | 0.0 | 86.50 Neigh | 0.39641 | 0.39641 | 0.39641 | 0.0 | 3.58 Comm | 0.26902 | 0.26902 | 0.26902 | 0.0 | 2.43 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.001631 | 0.001631 | 0.001631 | 0.0 | 0.01 Other | | 0.8279 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27640 ave 27640 max 27640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27640 Ave neighs/atom = 238.276 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 : 69144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69144 -232.64208 -232.64208 58.377113 -76.831985 -7.8858212 259.84915 -232.64208 0 69200 -232.64355 -232.64355 1.160506 -2.2747012 1.5578434 4.1983757 -232.64355 0 69300 -232.6436 -232.6436 -0.3971631 -0.65420635 -0.13366703 -0.40361594 -232.6436 0 69400 -232.6436 -232.6436 -0.18039997 -0.70048363 0.086206841 0.073076883 -232.6436 0 69500 -232.6436 -232.6436 -0.034521394 0.013113346 -0.049797984 -0.066879546 -232.6436 0 69600 -232.6436 -232.6436 0.0001402883 -0.0013452993 -0.00010179981 0.001867964 -232.6436 0 69638 -232.6436 -232.6436 2.3310293e-06 3.9160635e-06 -8.6862682e-06 1.1763293e-05 -232.6436 0 Loop time of 6.99143 on 1 procs for 494 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.642081062 -232.643603142 -232.643603142 Force two-norm initial, final = 0.606734 4.7935e-08 Force max component initial, final = 0.569016 2.57582e-08 Final line search alpha, max atom move = 1 2.57582e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9636 | 5.9636 | 5.9636 | 0.0 | 85.30 Neigh | 0.34118 | 0.34118 | 0.34118 | 0.0 | 4.88 Comm | 0.27286 | 0.27286 | 0.27286 | 0.0 | 3.90 Output | 0.020616 | 0.020616 | 0.020616 | 0.0 | 0.29 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.01 Other | | 0.3922 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27640 ave 27640 max 27640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27640 Ave neighs/atom = 238.276 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69638 -232.60571 -232.60571 40.303776 -48.145305 -6.974282 176.03091 -232.60571 0 69700 -232.6064 -232.6064 3.2749923 4.2582342 2.6970826 2.8696602 -232.6064 0 69800 -232.60642 -232.60642 -0.017206424 -0.70361785 0.31998883 0.33200975 -232.60642 0 69900 -232.60642 -232.60642 0.63014762 0.58745204 1.148764 0.15422678 -232.60642 0 70000 -232.60642 -232.60642 0.0098373799 -0.0010569959 -0.059214062 0.089783197 -232.60642 0 70100 -232.60642 -232.60642 0.092916621 0.089057816 0.083001519 0.10669053 -232.60642 0 70200 -232.60642 -232.60642 -0.037521446 -0.12583645 -0.032065662 0.045337769 -232.60642 0 70300 -232.60642 -232.60642 -0.028552848 -0.034710654 -0.0050250007 -0.045922889 -232.60642 0 70400 -232.60642 -232.60642 0.0096153918 -0.009923878 0.0051460511 0.033624002 -232.60642 0 70500 -232.60642 -232.60642 0.0057859231 0.0041765452 0.0077831416 0.0053980826 -232.60642 0 70503 -232.60642 -232.60642 -0.0014068985 0.002982853 0.0002522113 -0.0074557598 -232.60642 0 Loop time of 11.8967 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.605710134 -232.606424161 -232.606424161 Force two-norm initial, final = 0.409064 1.7671e-05 Force max component initial, final = 0.385547 1.63295e-05 Final line search alpha, max atom move = 1 1.63295e-05 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.498 | 10.498 | 10.498 | 0.0 | 88.25 Neigh | 0.24648 | 0.24648 | 0.24648 | 0.0 | 2.07 Comm | 0.36962 | 0.36962 | 0.36962 | 0.0 | 3.11 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.0017366 | 0.0017366 | 0.0017366 | 0.0 | 0.01 Other | | 0.7803 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27636 ave 27636 max 27636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27636 Ave neighs/atom = 238.241 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 : 70503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70503 -232.58647 -232.58647 20.531243 -26.012461 -4.587914 92.194105 -232.58647 0 70600 -232.58668 -232.58668 0.067236053 0.52799075 0.36913962 -0.69542221 -232.58668 0 70700 -232.58668 -232.58668 0.052196926 -0.10165897 -0.15815352 0.41640327 -232.58668 0 70800 -232.58668 -232.58668 -0.013600601 0.016419913 -0.01349406 -0.043727656 -232.58668 0 70900 -232.58668 -232.58668 0.030672157 -0.10728985 0.18370867 0.015597652 -232.58668 0 71000 -232.58668 -232.58668 0.029559206 0.0085117325 0.025777563 0.054388322 -232.58668 0 71100 -232.58668 -232.58668 0.00020802223 0.00014006332 0.00034568461 0.00013831876 -232.58668 0 71200 -232.58668 -232.58668 3.2445475e-05 0.0001586013 -3.9287662e-05 -2.1977218e-05 -232.58668 0 71244 -232.58668 -232.58668 -4.4835417e-09 -4.7740412e-07 -1.7360686e-07 6.3756036e-07 -232.58668 0 Loop time of 10.1455 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 = -232.586471959 -232.586678102 -232.586678102 Force two-norm initial, final = 0.215039 3.57152e-08 Force max component initial, final = 0.201954 8.28056e-09 Final line search alpha, max atom move = 1 8.28056e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9197 | 8.9197 | 8.9197 | 0.0 | 87.92 Neigh | 0.2325 | 0.2325 | 0.2325 | 0.0 | 2.29 Comm | 0.30024 | 0.30024 | 0.30024 | 0.0 | 2.96 Output | 0.020729 | 0.020729 | 0.020729 | 0.0 | 0.20 Modify | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 0.01 Other | | 0.6708 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27626 ave 27626 max 27626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27626 Ave neighs/atom = 238.155 Neighbor list builds = 44 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71244 -232.58449 -232.58449 2.4365368 -0.38093405 -2.6510961 10.341641 -232.58449 0 71300 -232.58451 -232.58451 0.83632555 0.2423649 1.2366845 1.0299272 -232.58451 0 71400 -232.58451 -232.58451 -0.54813027 -0.36380766 -0.12432153 -1.1562616 -232.58451 0 71500 -232.58451 -232.58451 -0.055887768 -0.071359317 0.14701773 -0.24332171 -232.58451 0 71600 -232.58451 -232.58451 -0.14660894 0.31113833 -0.2658924 -0.48507276 -232.58451 0 71700 -232.58451 -232.58451 -0.0033908525 -0.0029249126 -0.0034277033 -0.0038199415 -232.58451 0 71800 -232.58451 -232.58451 -4.5924835e-05 5.1167364e-05 -2.9013163e-05 -0.00015992871 -232.58451 0 71900 -232.58451 -232.58451 -9.4099838e-06 -6.4823889e-05 3.5164284e-05 1.4296531e-06 -232.58451 0 72000 -232.58451 -232.58451 -1.0818134e-07 -1.0926738e-07 1.3968735e-08 -2.2924538e-07 -232.58451 0 72082 -232.58451 -232.58451 1.6996587e-08 3.442343e-08 1.5757567e-08 8.0876443e-10 -232.58451 0 Loop time of 11.1909 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.584493544 -232.584508452 -232.584508452 Force two-norm initial, final = 0.0263948 8.37147e-11 Force max component initial, final = 0.0226553 7.54114e-11 Final line search alpha, max atom move = 1 7.54114e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.078 | 10.078 | 10.078 | 0.0 | 90.06 Neigh | 0.024186 | 0.024186 | 0.024186 | 0.0 | 0.22 Comm | 0.18815 | 0.18815 | 0.18815 | 0.0 | 1.68 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.018076 | 0.018076 | 0.018076 | 0.0 | 0.16 Other | | 0.8818 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27621 ave 27621 max 27621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27621 Ave neighs/atom = 238.112 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 : 72082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72082 -232.59979 -232.59979 -17.108945 21.537792 -0.65276693 -72.21186 -232.59979 0 72100 -232.5999 -232.5999 0.96013677 0.94989366 1.0141775 0.91633909 -232.5999 0 72200 -232.59992 -232.59992 -0.037044853 0.28127858 -0.1255115 -0.26690163 -232.59992 0 72300 -232.59992 -232.59992 0.045122785 0.21756493 0.083274794 -0.16547137 -232.59992 0 72400 -232.59992 -232.59992 0.039817976 -0.1923197 0.15383974 0.15793389 -232.59992 0 72500 -232.59992 -232.59992 -0.006315227 -0.020388281 0.024579861 -0.023137261 -232.59992 0 72600 -232.59992 -232.59992 -0.016001496 -0.071111895 -0.004221437 0.027328842 -232.59992 0 72700 -232.59992 -232.59992 -0.00030412805 -0.0009885453 -0.00032061103 0.00039677219 -232.59992 0 72800 -232.59992 -232.59992 -1.1487275e-05 -1.2316248e-05 -1.1243523e-05 -1.0902054e-05 -232.59992 0 72900 -232.59992 -232.59992 -1.0915507e-08 -1.2727389e-09 -2.4729627e-08 -6.7441544e-09 -232.59992 0 73000 -232.59992 -232.59992 2.617723e-09 2.0678359e-09 4.7391298e-09 1.0462032e-09 -232.59992 0 73041 -232.59992 -232.59992 -1.9667464e-09 -1.2779046e-12 -1.9963901e-09 -3.9025712e-09 -232.59992 0 Loop time of 12.9957 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.599787334 -232.599919568 -232.599919568 Force two-norm initial, final = 0.16897 1.67153e-11 Force max component initial, final = 0.158195 8.54943e-12 Final line search alpha, max atom move = 1 8.54943e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.571 | 11.571 | 11.571 | 0.0 | 89.04 Neigh | 0.19276 | 0.19276 | 0.19276 | 0.0 | 1.48 Comm | 0.29902 | 0.29902 | 0.29902 | 0.0 | 2.30 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0019081 | 0.0019081 | 0.0019081 | 0.0 | 0.01 Other | | 0.9303 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27637 ave 27637 max 27637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27637 Ave neighs/atom = 238.25 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 : 73041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73041 -232.63226 -232.63226 -36.121232 40.202855 4.0337596 -152.60031 -232.63226 0 73100 -232.63279 -232.63279 -2.440401 -4.0731704 -0.23158114 -3.0164513 -232.63279 0 73200 -232.63281 -232.63281 -0.045582767 0.73151468 0.59032962 -1.4585926 -232.63281 0 73300 -232.63281 -232.63281 0.029512364 0.22487576 0.26467445 -0.40101311 -232.63281 0 73400 -232.63281 -232.63281 0.13138413 0.30555213 0.30146334 -0.21286308 -232.63281 0 73500 -232.63281 -232.63281 0.030217061 0.2175416 -0.0313733 -0.095517116 -232.63281 0 73600 -232.63281 -232.63281 -0.021577245 -0.014721072 -0.0099618451 -0.040048819 -232.63281 0 73700 -232.63281 -232.63281 -0.00083202005 -0.0033679265 -0.0091392 0.010011066 -232.63281 0 73800 -232.63281 -232.63281 1.8613964e-06 -0.00013886316 -6.7476795e-05 0.00021192414 -232.63281 0 73900 -232.63281 -232.63281 1.9110523e-06 2.0811571e-06 2.0582587e-06 1.5937412e-06 -232.63281 0 73908 -232.63281 -232.63281 1.7626247e-08 1.7361698e-07 2.1086784e-07 -3.3160608e-07 -232.63281 0 Loop time of 11.8857 on 1 procs for 867 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.63225611 -232.632810241 -232.632810241 Force two-norm initial, final = 0.353515 1.84089e-09 Force max component initial, final = 0.334282 7.26418e-10 Final line search alpha, max atom move = 1 7.26418e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.356 | 10.356 | 10.356 | 0.0 | 87.13 Neigh | 0.34856 | 0.34856 | 0.34856 | 0.0 | 2.93 Comm | 0.29209 | 0.29209 | 0.29209 | 0.0 | 2.46 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0017624 | 0.0017624 | 0.0017624 | 0.0 | 0.01 Other | | 0.8871 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27629 ave 27629 max 27629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27629 Ave neighs/atom = 238.181 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 : 73908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73908 -232.68179 -232.68179 -51.92389 66.380872 6.9938266 -229.14637 -232.68179 0 74000 -232.68302 -232.68302 -1.6980219 -4.6955151 2.1117516 -2.5103021 -232.68302 0 74100 -232.68304 -232.68304 -0.23922904 1.8508781 -0.71356554 -1.8549996 -232.68304 0 74200 -232.68304 -232.68304 0.2963516 1.0094171 0.84912633 -0.96948861 -232.68304 0 74300 -232.68304 -232.68304 0.15218638 0.017330983 0.39191398 0.047314169 -232.68304 0 74400 -232.68304 -232.68304 0.049972077 0.084877005 -0.10621015 0.17124937 -232.68304 0 74500 -232.68304 -232.68304 0.077147411 0.29997991 0.13627188 -0.20480955 -232.68304 0 74600 -232.68304 -232.68304 0.019756704 0.0068846794 0.087647993 -0.035262561 -232.68304 0 74700 -232.68304 -232.68304 -8.6717416e-05 0.010413517 -0.0019056278 -0.0087680418 -232.68304 0 74800 -232.68304 -232.68304 -0.00013009618 -0.00033187875 -0.00074065074 0.00068224096 -232.68304 0 74900 -232.68304 -232.68304 -5.6722941e-05 -0.00055038338 0.0002801009 0.00010011365 -232.68304 0 75000 -232.68304 -232.68304 1.2562133e-08 -3.011908e-07 1.7924071e-07 1.5963649e-07 -232.68304 0 75100 -232.68304 -232.68304 3.5329557e-09 1.9794494e-09 5.3668552e-09 3.2525626e-09 -232.68304 0 75181 -232.68304 -232.68304 -2.144927e-09 1.6186618e-10 -4.8404598e-09 -1.7561875e-09 -232.68304 0 Loop time of 17.4132 on 1 procs for 1273 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.68178713 -232.683043267 -232.683043267 Force two-norm initial, final = 0.534212 1.18777e-11 Force max component initial, final = 0.501898 1.06005e-11 Final line search alpha, max atom move = 1 1.06005e-11 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.173 | 15.173 | 15.173 | 0.0 | 87.13 Neigh | 0.52987 | 0.52987 | 0.52987 | 0.0 | 3.04 Comm | 0.508 | 0.508 | 0.508 | 0.0 | 2.92 Output | 0.016807 | 0.016807 | 0.016807 | 0.0 | 0.10 Modify | 0.002548 | 0.002548 | 0.002548 | 0.0 | 0.01 Other | | 1.183 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27622 ave 27622 max 27622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27622 Ave neighs/atom = 238.121 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 : 75181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75181 -232.74836 -232.74836 -74.990616 78.941203 11.035832 -314.94888 -232.74836 0 75200 -232.75035 -232.75035 7.8786543 -9.9014732 19.779827 13.757609 -232.75035 0 75300 -232.75064 -232.75064 -2.0063109 -3.2483784 0.25709853 -3.0276529 -232.75064 0 75400 -232.75065 -232.75065 -0.002639696 -0.083498069 0.31477305 -0.23919407 -232.75065 0 75500 -232.75065 -232.75065 0.14763692 0.29571006 0.014296649 0.13290406 -232.75065 0 75600 -232.75065 -232.75065 0.0018056208 -0.025674251 0.021196087 0.0098950263 -232.75065 0 75700 -232.75065 -232.75065 0.00083852448 -0.0020145356 0.0055325173 -0.0010024082 -232.75065 0 75800 -232.75065 -232.75065 3.8189947e-06 8.2845054e-06 6.322173e-06 -3.1496944e-06 -232.75065 0 75900 -232.75065 -232.75065 -1.0994544e-07 2.0654474e-06 9.3760779e-07 -3.3328916e-06 -232.75065 0 76000 -232.75065 -232.75065 2.7779472e-08 1.7536292e-08 2.6722626e-08 3.9079499e-08 -232.75065 0 76097 -232.75065 -232.75065 -2.1208874e-10 1.9632768e-10 -5.6174133e-10 -2.7085257e-10 -232.75065 0 Loop time of 12.5756 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 = -232.748360184 -232.750654425 -232.750654425 Force two-norm initial, final = 0.726378 2.92548e-12 Force max component initial, final = 0.689703 1.2299e-12 Final line search alpha, max atom move = 1 1.2299e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.029 | 11.029 | 11.029 | 0.0 | 87.70 Neigh | 0.31862 | 0.31862 | 0.31862 | 0.0 | 2.53 Comm | 0.28646 | 0.28646 | 0.28646 | 0.0 | 2.28 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.001826 | 0.001826 | 0.001826 | 0.0 | 0.01 Other | | 0.9393 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27639 ave 27639 max 27639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27639 Ave neighs/atom = 238.267 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 : 76097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76097 -232.83159 -232.83159 -89.122425 91.847586 16.677626 -375.89249 -232.83159 0 76100 -232.83223 -232.83223 -1.833515 -348.32869 78.315946 264.51219 -232.83223 0 76200 -232.83502 -232.83502 1.692052 0.9520641 0.44840214 3.6756896 -232.83502 0 76300 -232.83504 -232.83504 -0.2057924 1.2458976 0.40781807 -2.2710928 -232.83504 0 76400 -232.83504 -232.83504 -0.056695529 -3.0177904 0.78114611 2.0665577 -232.83504 0 76500 -232.83504 -232.83504 -0.21619162 -0.29046305 -0.58586676 0.22775494 -232.83504 0 76600 -232.83504 -232.83504 -0.052708611 -0.035254392 -0.24014686 0.11727542 -232.83504 0 76700 -232.83504 -232.83504 -0.00056833615 0.021594437 -0.017201728 -0.0060977172 -232.83504 0 76800 -232.83504 -232.83504 -0.0049789992 -0.0068908295 -0.0025971112 -0.005449057 -232.83504 0 76900 -232.83504 -232.83504 -2.771411e-08 5.6101055e-08 4.238368e-08 -1.8162706e-07 -232.83504 0 77000 -232.83504 -232.83504 3.3486575e-08 4.5602157e-08 1.8936392e-08 3.5921177e-08 -232.83504 0 77100 -232.83504 -232.83504 -6.7269381e-11 1.5774847e-09 -2.8621107e-09 1.0828178e-09 -232.83504 0 77124 -232.83504 -232.83504 -4.0016985e-10 -1.4699433e-10 6.1053617e-11 -1.1145688e-09 -232.83504 0 Loop time of 14.2451 on 1 procs for 1027 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.831589061 -232.835044123 -232.835044123 Force two-norm initial, final = 0.866869 3.11032e-12 Force max component initial, final = 0.822951 2.44029e-12 Final line search alpha, max atom move = 1 2.44029e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.271 | 12.271 | 12.271 | 0.0 | 86.14 Neigh | 0.64078 | 0.64078 | 0.64078 | 0.0 | 4.50 Comm | 0.33301 | 0.33301 | 0.33301 | 0.0 | 2.34 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.00 Modify | 0.0020459 | 0.0020459 | 0.0020459 | 0.0 | 0.01 Other | | 0.9983 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27535 ave 27535 max 27535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27535 Ave neighs/atom = 237.371 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77124 -232.93072 -232.93072 -105.41565 99.212123 18.346304 -433.80539 -232.93072 0 77200 -232.93526 -232.93526 14.287862 35.991787 9.9323377 -3.0605403 -232.93526 0 77300 -232.93545 -232.93545 0.43663044 2.9274464 2.1818795 -3.7994346 -232.93545 0 77400 -232.93546 -232.93546 -0.0066971462 0.1822195 0.099936288 -0.30224723 -232.93546 0 77500 -232.93546 -232.93546 -0.55710499 -0.86987829 -0.20562647 -0.59581022 -232.93546 0 77600 -232.93546 -232.93546 -0.0064832076 -0.026593182 -0.0038137547 0.010957314 -232.93546 0 77700 -232.93546 -232.93546 0.0006501466 0.0018320722 0.0024462694 -0.0023279018 -232.93546 0 77762 -232.93546 -232.93546 0.002013702 0.0038282681 0.0042083058 -0.0019954678 -232.93546 0 Loop time of 9.38203 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.930715735 -232.935461156 -232.935461156 Force two-norm initial, final = 0.997402 1.33598e-05 Force max component initial, final = 0.949444 9.20777e-06 Final line search alpha, max atom move = 1 9.20777e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7015 | 7.7015 | 7.7015 | 0.0 | 82.09 Neigh | 0.88783 | 0.88783 | 0.88783 | 0.0 | 9.46 Comm | 0.20906 | 0.20906 | 0.20906 | 0.0 | 2.23 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 0.01 Other | | 0.582 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27554 ave 27554 max 27554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27554 Ave neighs/atom = 237.534 Neighbor list builds = 156 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77762 -233.0442 -233.0442 -119.40439 101.56176 24.048932 -483.82387 -233.0442 0 77800 -233.04971 -233.04971 -39.93464 6.2236643 -40.867141 -85.160444 -233.04971 0 77900 -233.05022 -233.05022 -2.6800837 4.0341455 -8.7686394 -3.3057571 -233.05022 0 78000 -233.05024 -233.05024 0.037354845 0.46908913 -0.0015870727 -0.35543752 -233.05024 0 78100 -233.05024 -233.05024 -0.053853889 -0.16236198 -0.84811048 0.84891079 -233.05024 0 78200 -233.05024 -233.05024 0.001099988 -0.00373876 0.019694873 -0.012656149 -233.05024 0 78300 -233.05024 -233.05024 0.0024978483 0.002904369 0.0034448027 0.0011443731 -233.05024 0 78365 -233.05024 -233.05024 -0.0010121653 -9.9403631e-05 -0.00072805718 -0.0022090351 -233.05024 0 Loop time of 8.68983 on 1 procs for 603 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.044199576 -233.050243667 -233.050243667 Force two-norm initial, final = 1.10884 5.56271e-06 Force max component initial, final = 1.05853 4.83348e-06 Final line search alpha, max atom move = 1 4.83348e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2423 | 7.2423 | 7.2423 | 0.0 | 83.34 Neigh | 0.66098 | 0.66098 | 0.66098 | 0.0 | 7.61 Comm | 0.24524 | 0.24524 | 0.24524 | 0.0 | 2.82 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 0.01 Other | | 0.5398 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27574 ave 27574 max 27574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27574 Ave neighs/atom = 237.707 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78365 -233.16963 -233.16963 -127.82132 99.386237 38.989406 -521.83959 -233.16963 0 78400 -233.17617 -233.17617 0.58697186 -6.326479 39.355612 -31.268218 -233.17617 0 78500 -233.1768 -233.1768 3.9554982 9.1050327 -11.360926 14.122388 -233.1768 0 78600 -233.17684 -233.17684 0.7644437 0.31544499 1.5078365 0.47004964 -233.17684 0 78700 -233.17684 -233.17684 0.11177733 0.20969551 -0.28032459 0.40596107 -233.17684 0 78800 -233.17684 -233.17684 -0.00060797039 -0.008494134 -0.012047921 0.018718144 -233.17684 0 78900 -233.17684 -233.17684 0.0018681093 -0.0055809673 0.00054553839 0.010639757 -233.17684 0 79000 -233.17684 -233.17684 0.00048447166 0.00018016095 0.00039790869 0.00087534533 -233.17684 0 79100 -233.17684 -233.17684 2.9444257e-09 1.5120228e-05 1.6511185e-05 -3.1622579e-05 -233.17684 0 79167 -233.17684 -233.17684 1.8005583e-08 2.4677313e-08 1.9441632e-08 9.8978029e-09 -233.17684 0 Loop time of 11.5841 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.169632857 -233.176843972 -233.176843972 Force two-norm initial, final = 1.19348 8.42623e-11 Force max component initial, final = 1.14126 5.39366e-11 Final line search alpha, max atom move = 1 5.39366e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5881 | 9.5881 | 9.5881 | 0.0 | 82.77 Neigh | 0.87041 | 0.87041 | 0.87041 | 0.0 | 7.51 Comm | 0.27933 | 0.27933 | 0.27933 | 0.0 | 2.41 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0016072 | 0.0016072 | 0.0016072 | 0.0 | 0.01 Other | | 0.8443 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27572 ave 27572 max 27572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27572 Ave neighs/atom = 237.69 Neighbor list builds = 164 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 : 79167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79167 -233.3034 -233.3034 -130.42404 94.641481 51.895799 -537.80941 -233.3034 0 79200 -233.31068 -233.31068 -10.23293 -26.740213 -7.5457426 3.5871657 -233.31068 0 79300 -233.31131 -233.31131 1.3035394 -0.68418091 11.332593 -6.7377943 -233.31131 0 79400 -233.31133 -233.31133 1.1077333 -1.2196342 3.6570222 0.88581195 -233.31133 0 79500 -233.31134 -233.31134 0.12154454 0.79293693 0.21533081 -0.64363413 -233.31134 0 79600 -233.31134 -233.31134 -0.28387953 -0.51791555 -0.54238167 0.20865864 -233.31134 0 79700 -233.31134 -233.31134 -0.19755261 -0.34186647 -0.23561733 -0.015174049 -233.31134 0 79800 -233.31134 -233.31134 -0.00092282938 0.0032575256 -0.0017332482 -0.0042927656 -233.31134 0 79900 -233.31134 -233.31134 -0.00025867198 -0.0008790135 -0.0017828377 0.0018858353 -233.31134 0 80000 -233.31134 -233.31134 -1.9949173e-07 1.2234974e-06 -1.5843994e-06 -2.3757315e-07 -233.31134 0 80036 -233.31134 -233.31134 9.2581805e-10 9.0385604e-10 9.8877401e-10 8.848241e-10 -233.31134 0 Loop time of 12.6591 on 1 procs for 869 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.303396238 -233.311342886 -233.311342886 Force two-norm initial, final = 1.22969 5.12534e-12 Force max component initial, final = 1.17569 2.16072e-12 Final line search alpha, max atom move = 1 2.16072e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.666 | 10.666 | 10.666 | 0.0 | 84.26 Neigh | 1.0346 | 1.0346 | 1.0346 | 0.0 | 8.17 Comm | 0.15859 | 0.15859 | 0.15859 | 0.0 | 1.25 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0017495 | 0.0017495 | 0.0017495 | 0.0 | 0.01 Other | | 0.7977 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27576 ave 27576 max 27576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27576 Ave neighs/atom = 237.724 Neighbor list builds = 192 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80036 -233.44022 -233.44022 -130.30053 76.270819 67.694362 -534.86678 -233.44022 0 80100 -233.44803 -233.44803 -7.9039873 13.127115 -14.749249 -22.089828 -233.44803 0 80200 -233.44829 -233.44829 -2.2330701 -8.8215842 -1.8885013 4.0108752 -233.44829 0 80300 -233.4483 -233.4483 0.35550887 0.43436871 0.43885307 0.19330482 -233.4483 0 80400 -233.4483 -233.4483 -0.51639439 -1.7209453 -3.3777715 3.5495336 -233.4483 0 80500 -233.4483 -233.4483 0.49880901 0.84072644 -0.44735278 1.1030534 -233.4483 0 80600 -233.4483 -233.4483 0.023362257 0.010448108 0.038507056 0.021131607 -233.4483 0 80700 -233.4483 -233.4483 0.057749639 0.031630827 0.10899087 0.032627218 -233.4483 0 80800 -233.4483 -233.4483 0.0041682282 0.00076207527 0.00059036374 0.011152246 -233.4483 0 80900 -233.4483 -233.4483 -1.753026e-05 1.8584747e-05 6.3206101e-05 -0.00013438163 -233.4483 0 81000 -233.4483 -233.4483 -6.8737557e-07 -1.1911429e-05 6.4901813e-07 9.2002842e-06 -233.4483 0 81032 -233.4483 -233.4483 3.408558e-07 -1.905408e-07 4.0815404e-07 8.0495417e-07 -233.4483 0 Loop time of 14.519 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.440223046 -233.448300393 -233.448300393 Force two-norm initial, final = 1.2212 2.24935e-09 Force max component initial, final = 1.16877 1.7593e-09 Final line search alpha, max atom move = 1 1.7593e-09 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.083 | 12.083 | 12.083 | 0.0 | 83.22 Neigh | 1.1487 | 1.1487 | 1.1487 | 0.0 | 7.91 Comm | 0.37579 | 0.37579 | 0.37579 | 0.0 | 2.59 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.002023 | 0.002023 | 0.002023 | 0.0 | 0.01 Other | | 0.9088 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27605 ave 27605 max 27605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27605 Ave neighs/atom = 237.974 Neighbor list builds = 215 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 : 81032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81032 -233.57332 -233.57332 -123.82014 46.964872 92.422834 -510.84811 -233.57332 0 81100 -233.58026 -233.58026 -8.47376 -0.52129919 7.9011762 -32.801157 -233.58026 0 81200 -233.58073 -233.58073 10.642207 -4.5565948 3.708752 32.774464 -233.58073 0 81300 -233.58085 -233.58085 -4.0391497 -0.90885817 -6.0746436 -5.1339473 -233.58085 0 81400 -233.58085 -233.58085 0.089920649 0.70627526 -0.034962808 -0.40155051 -233.58085 0 81500 -233.58085 -233.58085 0.69151749 0.69574516 0.2782968 1.1005105 -233.58085 0 81600 -233.58085 -233.58085 0.205594 0.33798381 -0.006181035 0.28497923 -233.58085 0 81700 -233.58085 -233.58085 -0.00019118025 0.13464745 -0.15174325 0.016522263 -233.58085 0 81800 -233.58085 -233.58085 -0.027583252 0.18406464 -0.0027136583 -0.26410074 -233.58085 0 81900 -233.58085 -233.58085 -8.7884753e-05 0.0005439129 -0.00035003959 -0.00045752757 -233.58085 0 82000 -233.58085 -233.58085 -4.8190864e-06 -8.0410194e-06 -4.938766e-05 4.297142e-05 -233.58085 0 82100 -233.58085 -233.58085 7.3922012e-08 2.8503217e-08 2.1760006e-07 -2.4337237e-08 -233.58085 0 82200 -233.58085 -233.58085 1.4223545e-10 -5.9645919e-09 2.9730935e-09 3.4182047e-09 -233.58085 0 82300 -233.58085 -233.58085 4.632223e-09 8.970916e-09 7.1371681e-09 -2.2114152e-09 -233.58085 0 82325 -233.58085 -233.58085 -3.0246322e-09 -6.856343e-09 -5.6576475e-09 3.4400939e-09 -233.58085 0 Loop time of 19.0487 on 1 procs for 1293 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.573320294 -233.580853993 -233.580853993 Force two-norm initial, final = 1.16888 2.47667e-11 Force max component initial, final = 1.11585 1.49685e-11 Final line search alpha, max atom move = 1 1.49685e-11 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.466 | 15.466 | 15.466 | 0.0 | 81.19 Neigh | 1.8615 | 1.8615 | 1.8615 | 0.0 | 9.77 Comm | 0.50169 | 0.50169 | 0.50169 | 0.0 | 2.63 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.022995 | 0.022995 | 0.022995 | 0.0 | 0.12 Other | | 1.196 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27614 ave 27614 max 27614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27614 Ave neighs/atom = 238.052 Neighbor list builds = 326 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82325 -233.69483 -233.69483 -111.98599 6.3348663 113.10389 -455.39671 -233.69483 0 82400 -233.70085 -233.70085 -0.99739116 -1.5107342 -1.9194736 0.43803431 -233.70085 0 82500 -233.70094 -233.70094 -1.8323682 -0.5688243 -2.0546501 -2.8736303 -233.70094 0 82600 -233.70094 -233.70094 0.049133909 0.79585143 -0.7292304 0.080780699 -233.70094 0 82700 -233.70094 -233.70094 0.22928409 0.65301615 0.0064309521 0.028405159 -233.70094 0 82800 -233.70094 -233.70094 -0.00048605858 -0.0042996469 0.0030519194 -0.00021044831 -233.70094 0 82900 -233.70094 -233.70094 -0.0061063029 0.0040105109 -0.013783081 -0.0085463383 -233.70094 0 82901 -233.70094 -233.70094 0.0002493894 -0.0010678415 -8.6605464e-05 0.0019026152 -233.70094 0 Loop time of 8.24224 on 1 procs for 576 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.694830396 -233.700944106 -233.700944106 Force two-norm initial, final = 1.05216 1.09964e-05 Force max component initial, final = 0.994361 4.15528e-06 Final line search alpha, max atom move = 1 4.15528e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9001 | 6.9001 | 6.9001 | 0.0 | 83.72 Neigh | 0.51248 | 0.51248 | 0.51248 | 0.0 | 6.22 Comm | 0.25499 | 0.25499 | 0.25499 | 0.0 | 3.09 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.01 Other | | 0.5732 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27619 ave 27619 max 27619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27619 Ave neighs/atom = 238.095 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82901 -233.7961 -233.7961 -94.42759 -43.583633 134.18159 -373.88072 -233.7961 0 83000 -233.80028 -233.80028 1.0746551 4.955509 -0.74693304 -0.98461054 -233.80028 0 83100 -233.80032 -233.80032 0.44786669 2.4652922 -0.56118661 -0.56050547 -233.80032 0 83200 -233.80032 -233.80032 -0.58335783 -0.60908293 -0.36152214 -0.77946842 -233.80032 0 83300 -233.80032 -233.80032 0.0031030736 -0.0091109918 0.012129413 0.0062907999 -233.80032 0 83400 -233.80032 -233.80032 0.00012083936 1.6750853e-05 0.00023830236 0.00010746486 -233.80032 0 83469 -233.80032 -233.80032 -2.7377173e-05 -1.7280161e-06 1.2396185e-05 -9.2799687e-05 -233.80032 0 Loop time of 8.10699 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 = -233.796100273 -233.80032427 -233.80032427 Force two-norm initial, final = 0.894564 2.04669e-07 Force max component initial, final = 0.81612 2.02605e-07 Final line search alpha, max atom move = 1 2.02605e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8551 | 6.8551 | 6.8551 | 0.0 | 84.56 Neigh | 0.51528 | 0.51528 | 0.51528 | 0.0 | 6.36 Comm | 0.29079 | 0.29079 | 0.29079 | 0.0 | 3.59 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.01 Other | | 0.4445 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27623 ave 27623 max 27623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27623 Ave neighs/atom = 238.129 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83469 -233.87016 -233.87016 -70.097865 -96.034444 156.49323 -270.75238 -233.87016 0 83500 -233.87222 -233.87222 -3.4087736 -2.2474018 -11.142388 3.1634693 -233.87222 0 83600 -233.87244 -233.87244 2.0308117 1.2277561 5.9104795 -1.0458004 -233.87244 0 83700 -233.87245 -233.87245 0.56409888 -0.1803656 0.92682908 0.94583317 -233.87245 0 83800 -233.87245 -233.87245 0.13792201 0.3902182 0.29793329 -0.27438546 -233.87245 0 83900 -233.87245 -233.87245 -0.11335688 -0.0925611 -0.05500637 -0.19250317 -233.87245 0 83934 -233.87245 -233.87245 0.0048703026 0.0055457664 -0.0011716385 0.01023678 -233.87245 0 Loop time of 6.83621 on 1 procs for 465 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 = -233.870162586 -233.87244897 -233.87244897 Force two-norm initial, final = 0.728521 4.01165e-05 Force max component initial, final = 0.59086 2.23429e-05 Final line search alpha, max atom move = 1 2.23429e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7978 | 5.7978 | 5.7978 | 0.0 | 84.81 Neigh | 0.42332 | 0.42332 | 0.42332 | 0.0 | 6.19 Comm | 0.22152 | 0.22152 | 0.22152 | 0.0 | 3.24 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.01 Other | | 0.3924 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27637 ave 27637 max 27637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27637 Ave neighs/atom = 238.25 Neighbor list builds = 111 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83934 -233.91309 -233.91309 -40.655 -142.69695 176.04741 -155.31547 -233.91309 0 84000 -233.91393 -233.91393 1.3065862 2.5600683 -3.2644606 4.624151 -233.91393 0 84100 -233.91394 -233.91394 -0.15951646 -0.43107552 0.38391331 -0.43138717 -233.91394 0 84200 -233.91394 -233.91394 0.059556827 0.18954118 0.069374229 -0.080244932 -233.91394 0 84300 -233.91395 -233.91395 0.0089841421 -0.12368678 0.031410858 0.11922835 -233.91395 0 84400 -233.91395 -233.91395 0.0015601656 -0.0089713812 0.012008753 0.0016431252 -233.91395 0 84418 -233.91395 -233.91395 0.00082210835 -0.0032752749 0.0059368574 -0.00019525748 -233.91395 0 Loop time of 6.78006 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.913092065 -233.9139452 -233.9139452 Force two-norm initial, final = 0.605455 1.49646e-05 Force max component initial, final = 0.384118 1.29483e-05 Final line search alpha, max atom move = 1 1.29483e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8789 | 5.8789 | 5.8789 | 0.0 | 86.71 Neigh | 0.23926 | 0.23926 | 0.23926 | 0.0 | 3.53 Comm | 0.22238 | 0.22238 | 0.22238 | 0.0 | 3.28 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.01 Other | | 0.4384 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27645 ave 27645 max 27645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27645 Ave neighs/atom = 238.319 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 : 84418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84418 -233.92536 -233.92536 -11.393108 -179.09502 188.12933 -43.213637 -233.92536 0 84500 -233.92557 -233.92557 -0.27127528 -2.8573955 -0.17187274 2.2154424 -233.92557 0 84600 -233.92557 -233.92557 0.11944675 0.38596223 0.012643166 -0.040265152 -233.92557 0 84700 -233.92557 -233.92557 -0.37196819 -0.59347757 0.079566032 -0.60199304 -233.92557 0 84800 -233.92557 -233.92557 0.016091399 -0.059169969 -0.021320103 0.12876427 -233.92557 0 84900 -233.92557 -233.92557 -0.010640148 -0.0095665728 -0.010360483 -0.011993387 -233.92557 0 85000 -233.92557 -233.92557 -0.00011702647 -0.00016636705 -7.9100044e-05 -0.0001056123 -233.92557 0 85100 -233.92557 -233.92557 -3.1020375e-07 -1.8401226e-08 -9.100892e-07 -2.1208281e-09 -233.92557 0 85200 -233.92557 -233.92557 -1.4062207e-08 5.5627622e-08 -9.3954203e-08 -3.8600397e-09 -233.92557 0 85300 -233.92557 -233.92557 7.2716278e-09 2.8937161e-09 1.2699621e-08 6.2215465e-09 -233.92557 0 85301 -233.92557 -233.92557 -3.7276084e-09 -2.1140349e-08 2.32669e-09 7.6308341e-09 -233.92557 0 Loop time of 11.8922 on 1 procs for 883 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.925355548 -233.925570387 -233.925570387 Force two-norm initial, final = 0.575172 4.93932e-11 Force max component initial, final = 0.41044 4.61351e-11 Final line search alpha, max atom move = 1 4.61351e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.761 | 10.761 | 10.761 | 0.0 | 90.49 Neigh | 0.12509 | 0.12509 | 0.12509 | 0.0 | 1.05 Comm | 0.29036 | 0.29036 | 0.29036 | 0.0 | 2.44 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.001766 | 0.001766 | 0.001766 | 0.0 | 0.01 Other | | 0.714 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27674 ave 27674 max 27674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27674 Ave neighs/atom = 238.569 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 : 85301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85301 -233.91249 -233.91249 13.099615 0.50240742 -10.582373 49.378811 -233.91249 0 85400 -233.91256 -233.91256 -0.45861265 -0.74873771 -0.51379905 -0.11330119 -233.91256 0 85500 -233.91256 -233.91256 -0.038830435 -0.061114683 0.10803535 -0.16341197 -233.91256 0 85600 -233.91256 -233.91256 -0.0022077421 0.0026891963 0.0071039338 -0.016416356 -233.91256 0 85700 -233.91256 -233.91256 0.0024451692 0.0012707657 0.0039931164 0.0020716255 -233.91256 0 85800 -233.91256 -233.91256 9.1927499e-08 8.0424186e-07 7.2921198e-07 -1.2576713e-06 -233.91256 0 85900 -233.91256 -233.91256 -3.5823251e-08 1.7651769e-09 -2.4637503e-08 -8.4597427e-08 -233.91256 0 86000 -233.91256 -233.91256 8.3397117e-10 3.1221513e-09 1.4201705e-09 -2.0404082e-09 -233.91256 0 86059 -233.91256 -233.91256 2.7483546e-10 5.9634214e-10 -4.2846319e-12 2.3244886e-10 -233.91256 0 Loop time of 10.2002 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.912489066 -233.912561999 -233.912561999 Force two-norm initial, final = 0.113362 2.70752e-12 Force max component initial, final = 0.107726 1.30104e-12 Final line search alpha, max atom move = 1 1.30104e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0484 | 9.0484 | 9.0484 | 0.0 | 88.71 Neigh | 0.14785 | 0.14785 | 0.14785 | 0.0 | 1.45 Comm | 0.26331 | 0.26331 | 0.26331 | 0.0 | 2.58 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0015347 | 0.0015347 | 0.0015347 | 0.0 | 0.02 Other | | 0.7389 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27650 ave 27650 max 27650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27650 Ave neighs/atom = 238.362 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86059 -233.89599 -233.89599 16.532453 -199.07435 185.74325 62.928457 -233.89599 0 86100 -233.89626 -233.89626 0.95241933 -0.6982297 1.679904 1.8755837 -233.89626 0 86200 -233.89626 -233.89626 0.099053056 0.66228351 0.247081 -0.61220534 -233.89626 0 86300 -233.89626 -233.89626 0.064092114 0.39442712 -0.35613492 0.15398415 -233.89626 0 86400 -233.89626 -233.89626 0.21588185 -0.38489618 0.62644823 0.40609349 -233.89626 0 86500 -233.89627 -233.89627 -0.037021152 0.052932683 -0.13863937 -0.025356765 -233.89627 0 86600 -233.89627 -233.89627 -0.014473337 -0.019158677 -0.030974181 0.0067128486 -233.89627 0 86700 -233.89627 -233.89627 -0.0014204632 -0.0027366396 0.001287526 -0.0028122759 -233.89627 0 86800 -233.89627 -233.89627 -0.0015383197 -0.001760519 -0.0016570176 -0.0011974225 -233.89627 0 86900 -233.89627 -233.89627 -5.6442335e-09 -1.2087868e-08 5.0272019e-08 -5.5116852e-08 -233.89627 0 86918 -233.89627 -233.89627 1.9176967e-08 1.3603886e-08 2.82107e-08 1.5716317e-08 -233.89627 0 Loop time of 11.5643 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.895991752 -233.896265231 -233.896265231 Force two-norm initial, final = 0.610741 7.69978e-11 Force max component initial, final = 0.43432 6.15297e-11 Final line search alpha, max atom move = 1 6.15297e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.536 | 10.536 | 10.536 | 0.0 | 91.11 Neigh | 0.1783 | 0.1783 | 0.1783 | 0.0 | 1.54 Comm | 0.19146 | 0.19146 | 0.19146 | 0.0 | 1.66 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0017164 | 0.0017164 | 0.0017164 | 0.0 | 0.01 Other | | 0.6567 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27642 ave 27642 max 27642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27642 Ave neighs/atom = 238.293 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86918 -233.86194 -233.86194 34.533342 -204.58833 178.16671 130.02165 -233.86194 0 87000 -233.86256 -233.86256 -6.8159837 -8.6856036 -5.416958 -6.3453894 -233.86256 0 87100 -233.86257 -233.86257 0.056603332 0.25118477 -0.28403694 0.20266216 -233.86257 0 87200 -233.86257 -233.86257 -0.0097713462 -0.04072718 0.028881831 -0.017468689 -233.86257 0 87300 -233.86257 -233.86257 0.00033687528 0.0076433456 0.011094149 -0.017726868 -233.86257 0 87400 -233.86257 -233.86257 -9.9086948e-09 -6.8062765e-07 9.4382016e-07 -2.9291859e-07 -233.86257 0 87500 -233.86257 -233.86257 -2.0207383e-09 1.1382514e-08 -9.8785275e-09 -7.566201e-09 -233.86257 0 87600 -233.86257 -233.86257 -6.5855732e-10 -1.8462565e-09 -7.1292584e-09 6.999843e-09 -233.86257 0 87636 -233.86257 -233.86257 -8.1780093e-11 -2.8490507e-10 -3.5309332e-11 7.4874122e-11 -233.86257 0 Loop time of 9.88828 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 = -233.861939299 -233.862565499 -233.862565499 Force two-norm initial, final = 0.660123 1.72826e-12 Force max component initial, final = 0.446367 6.21874e-13 Final line search alpha, max atom move = 1 6.21874e-13 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6644 | 8.6644 | 8.6644 | 0.0 | 87.62 Neigh | 0.33999 | 0.33999 | 0.33999 | 0.0 | 3.44 Comm | 0.32033 | 0.32033 | 0.32033 | 0.0 | 3.24 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0014572 | 0.0014572 | 0.0014572 | 0.0 | 0.01 Other | | 0.5618 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27780 ave 27780 max 27780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27780 Ave neighs/atom = 239.483 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 : 87636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87636 -233.81861 -233.81861 42.774785 -202.28316 163.91532 166.6922 -233.81861 0 87700 -233.81949 -233.81949 7.7653183 16.0619 14.755274 -7.521219 -233.81949 0 87800 -233.81951 -233.81951 -0.37322916 0.18244389 -0.16793293 -1.1341984 -233.81951 0 87900 -233.81951 -233.81951 -0.064042701 -0.20647628 -0.20583368 0.22018185 -233.81951 0 88000 -233.81951 -233.81951 0.31464534 0.46218142 0.31065545 0.17109914 -233.81951 0 88100 -233.81951 -233.81951 -0.00052073394 -0.0019689909 -0.0011230762 0.0015298653 -233.81951 0 88200 -233.81951 -233.81951 -1.8431347e-05 1.4623353e-05 3.8113649e-05 -0.00010803104 -233.81951 0 88300 -233.81951 -233.81951 -1.6869848e-05 -1.7030762e-05 -3.7073346e-05 3.4945629e-06 -233.81951 0 88400 -233.81951 -233.81951 2.8122822e-06 6.3040339e-07 4.9093839e-06 2.8970594e-06 -233.81951 0 88500 -233.81951 -233.81951 -1.5961185e-09 -1.724657e-09 1.015835e-09 -4.0795336e-09 -233.81951 0 88528 -233.81951 -233.81951 1.8508293e-09 4.9614759e-09 -4.960329e-09 5.5513411e-09 -233.81951 0 Loop time of 12.3261 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.818606821 -233.819510194 -233.819510194 Force two-norm initial, final = 0.680433 2.01053e-11 Force max component initial, final = 0.441373 1.21117e-11 Final line search alpha, max atom move = 1 1.21117e-11 Iterations, force evaluations = 892 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.815 | 10.815 | 10.815 | 0.0 | 87.74 Neigh | 0.32627 | 0.32627 | 0.32627 | 0.0 | 2.65 Comm | 0.36898 | 0.36898 | 0.36898 | 0.0 | 2.99 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0018656 | 0.0018656 | 0.0018656 | 0.0 | 0.02 Other | | 0.8141 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27796 ave 27796 max 27796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27796 Ave neighs/atom = 239.621 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 : 88528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88528 -233.77357 -233.77357 45.025618 -179.56285 140.39525 174.24446 -233.77357 0 88600 -233.77448 -233.77448 -7.0657512 -15.192017 3.7639681 -9.7692052 -233.77448 0 88700 -233.77451 -233.77451 0.2562521 0.72978036 -0.7057733 0.74474923 -233.77451 0 88800 -233.77451 -233.77451 0.00042547622 0.36065911 -0.15939323 -0.19998945 -233.77451 0 88900 -233.77451 -233.77451 0.044920451 0.043153451 0.066036651 0.02557125 -233.77451 0 89000 -233.77451 -233.77451 0.086958769 0.15850421 -0.1064771 0.2088492 -233.77451 0 89100 -233.77451 -233.77451 0.0051382885 0.0085349839 0.0018958564 0.0049840253 -233.77451 0 89200 -233.77451 -233.77451 0.021006952 0.0013957299 0.038934105 0.022691019 -233.77451 0 89300 -233.77451 -233.77451 -8.1676368e-05 0.00068651346 0.0008290589 -0.0017606015 -233.77451 0 89400 -233.77451 -233.77451 -4.1342092e-06 -5.0734547e-06 -5.0927139e-07 -6.8199014e-06 -233.77451 0 89500 -233.77451 -233.77451 -3.5281319e-09 -1.0814145e-08 1.3403429e-08 -1.317368e-08 -233.77451 0 89513 -233.77451 -233.77451 7.0279406e-09 -1.0219719e-09 8.5508841e-09 1.355491e-08 -233.77451 0 Loop time of 13.5864 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 = -233.773568082 -233.774507026 -233.774507026 Force two-norm initial, final = 0.633032 3.78309e-11 Force max component initial, final = 0.391838 2.95766e-11 Final line search alpha, max atom move = 1 2.95766e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.638 | 11.638 | 11.638 | 0.0 | 85.66 Neigh | 0.43051 | 0.43051 | 0.43051 | 0.0 | 3.17 Comm | 0.45454 | 0.45454 | 0.45454 | 0.0 | 3.35 Output | 0.016785 | 0.016785 | 0.016785 | 0.0 | 0.12 Modify | 0.022403 | 0.022403 | 0.022403 | 0.0 | 0.16 Other | | 1.024 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27806 ave 27806 max 27806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27806 Ave neighs/atom = 239.707 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 : 89513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89513 -233.73269 -233.73269 38.497819 -149.53417 111.20809 153.81954 -233.73269 0 89600 -233.73342 -233.73342 1.4685628 3.814972 2.6838909 -2.0931746 -233.73342 0 89700 -233.73344 -233.73344 -0.71048597 -0.84479895 0.10311234 -1.3897713 -233.73344 0 89800 -233.73344 -233.73344 0.10144927 -0.31064462 0.41666709 0.19832533 -233.73344 0 89900 -233.73344 -233.73344 -0.17061501 -0.2693769 0.20451949 -0.44698762 -233.73344 0 89988 -233.73344 -233.73344 -0.0099266326 -0.02356853 -0.018839629 0.012628261 -233.73344 0 Loop time of 6.78283 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 = -233.732691042 -233.733438376 -233.733438376 Force two-norm initial, final = 0.534179 7.72623e-05 Force max component initial, final = 0.335697 5.14528e-05 Final line search alpha, max atom move = 1 5.14528e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.816 | 5.816 | 5.816 | 0.0 | 85.75 Neigh | 0.40625 | 0.40625 | 0.40625 | 0.0 | 5.99 Comm | 0.19472 | 0.19472 | 0.19472 | 0.0 | 2.87 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.01 Other | | 0.3647 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27825 ave 27825 max 27825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27825 Ave neighs/atom = 239.871 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 : 89988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89988 -233.7002 -233.7002 35.981444 -106.85733 84.45054 130.35112 -233.7002 0 90000 -233.70058 -233.70058 2.5035703 0.1408386 2.2150904 5.1547819 -233.70058 0 90100 -233.70069 -233.70069 0.27473138 0.59253176 0.099578641 0.13208375 -233.70069 0 90200 -233.70069 -233.70069 0.163537 0.55621053 0.37769381 -0.44329335 -233.70069 0 90300 -233.70069 -233.70069 0.093298309 -0.068700372 0.1469811 0.2016142 -233.70069 0 90400 -233.70069 -233.70069 0.00019513556 -0.010366727 0.0067962212 0.0041559127 -233.70069 0 90500 -233.70069 -233.70069 -1.0504721e-05 -3.6032004e-05 1.3506915e-05 -8.9890761e-06 -233.70069 0 90524 -233.70069 -233.70069 -1.4351934e-06 3.3419389e-05 -2.55347e-05 -1.219027e-05 -233.70069 0 Loop time of 7.47279 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.700195372 -233.700687336 -233.700687336 Force two-norm initial, final = 0.417162 1.70888e-07 Force max component initial, final = 0.284507 7.29597e-08 Final line search alpha, max atom move = 1 7.29597e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5246 | 6.5246 | 6.5246 | 0.0 | 87.31 Neigh | 0.26711 | 0.26711 | 0.26711 | 0.0 | 3.57 Comm | 0.23701 | 0.23701 | 0.23701 | 0.0 | 3.17 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.01 Other | | 0.4427 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27821 ave 27821 max 27821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27821 Ave neighs/atom = 239.836 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 : 90524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90524 -233.67902 -233.67902 21.651934 -68.4941 53.265834 80.184067 -233.67902 0 90600 -233.67923 -233.67923 -0.62841547 -0.42389888 -0.63605778 -0.82528974 -233.67923 0 90700 -233.67923 -233.67923 0.22915079 -0.47609375 1.4551086 -0.29156251 -233.67923 0 90800 -233.67923 -233.67923 0.037733191 0.16648782 -0.13412839 0.080840145 -233.67923 0 90900 -233.67923 -233.67923 -0.15799998 -0.14200882 -0.13521456 -0.19677655 -233.67923 0 91000 -233.67923 -233.67923 -0.023790451 -0.00578421 -0.043622274 -0.021964869 -233.67923 0 91100 -233.67923 -233.67923 -0.0087671163 -0.012484352 -0.0094669015 -0.0043500959 -233.67923 0 91200 -233.67923 -233.67923 -0.0019764506 -0.00033502957 -0.0011672084 -0.0044271139 -233.67923 0 91300 -233.67923 -233.67923 -1.6762691e-05 -1.0196429e-05 -1.1405184e-05 -2.8686461e-05 -233.67923 0 91400 -233.67923 -233.67923 -1.4000718e-08 -1.7401805e-08 -1.5595392e-08 -9.0049575e-09 -233.67923 0 91464 -233.67923 -233.67923 -2.2900895e-09 -2.2789606e-09 -1.6858135e-09 -2.9054944e-09 -233.67923 0 Loop time of 12.8142 on 1 procs for 940 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.679024055 -233.679228551 -233.679228551 Force two-norm initial, final = 0.261774 9.79176e-12 Force max component initial, final = 0.175027 6.34194e-12 Final line search alpha, max atom move = 1 6.34194e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.413 | 11.413 | 11.413 | 0.0 | 89.06 Neigh | 0.21376 | 0.21376 | 0.21376 | 0.0 | 1.67 Comm | 0.35189 | 0.35189 | 0.35189 | 0.0 | 2.75 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.02237 | 0.02237 | 0.02237 | 0.0 | 0.17 Other | | 0.8129 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 91464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91464 -233.67082 -233.67082 8.018605 -27.609478 19.029924 32.635369 -233.67082 0 91500 -233.67086 -233.67086 0.60622531 0.56698733 0.62560976 0.62607882 -233.67086 0 91600 -233.67086 -233.67086 -0.013419248 -0.097137161 0.030137671 0.026741745 -233.67086 0 91700 -233.67086 -233.67086 -0.019485018 -0.15221889 0.029990754 0.063773083 -233.67086 0 91800 -233.67086 -233.67086 -0.017882644 -0.023092525 -0.035332025 0.0047766173 -233.67086 0 91900 -233.67086 -233.67086 0.024954538 -0.059320063 -0.01039786 0.14458154 -233.67086 0 92000 -233.67086 -233.67086 0.0016688876 0.0016701883 0.0011376276 0.002198847 -233.67086 0 92100 -233.67086 -233.67086 -2.9837661e-06 0.00010875731 1.5449318e-05 -0.00013315793 -233.67086 0 92168 -233.67086 -233.67086 7.9354593e-06 0.00011842491 -0.00017353424 7.8915702e-05 -233.67086 0 Loop time of 9.54201 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.670821586 -233.670858515 -233.670858515 Force two-norm initial, final = 0.103879 5.05778e-07 Force max component initial, final = 0.0712407 3.78812e-07 Final line search alpha, max atom move = 1 3.78812e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3959 | 8.3959 | 8.3959 | 0.0 | 87.99 Neigh | 0.1247 | 0.1247 | 0.1247 | 0.0 | 1.31 Comm | 0.18666 | 0.18666 | 0.18666 | 0.0 | 1.96 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.021744 | 0.021744 | 0.021744 | 0.0 | 0.23 Other | | 0.8128 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 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 : 92168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92168 -233.67643 -233.67643 -1.4089651 24.705797 -11.814158 -17.118535 -233.67643 0 92200 -233.67644 -233.67644 0.059617913 1.6855545 -2.7059728 1.1992719 -233.67644 0 92300 -233.67645 -233.67645 0.063291596 0.17884957 -0.73009384 0.74111906 -233.67645 0 92400 -233.67645 -233.67645 0.25421152 0.61598954 0.056151833 0.090493168 -233.67645 0 92500 -233.67645 -233.67645 -0.041195651 0.029455786 0.24034806 -0.3933908 -233.67645 0 92600 -233.67645 -233.67645 -0.10754669 -0.04035384 -0.076556651 -0.20572957 -233.67645 0 92700 -233.67645 -233.67645 -0.0012269794 -0.0028887849 -0.00010521774 -0.00068693556 -233.67645 0 92762 -233.67645 -233.67645 -5.0818028e-06 -1.080425e-05 3.2578089e-05 -3.7019248e-05 -233.67645 0 Loop time of 7.99723 on 1 procs for 594 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.676430406 -233.676446449 -233.676446449 Force two-norm initial, final = 0.0716611 2.13216e-07 Force max component initial, final = 0.0539321 8.08133e-08 Final line search alpha, max atom move = 1 8.08133e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1761 | 7.1761 | 7.1761 | 0.0 | 89.73 Neigh | 0.044158 | 0.044158 | 0.044158 | 0.0 | 0.55 Comm | 0.20037 | 0.20037 | 0.20037 | 0.0 | 2.51 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.02 Other | | 0.5752 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27879 ave 27879 max 27879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27879 Ave neighs/atom = 240.336 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92762 -233.69535 -233.69535 -16.152762 63.275652 -43.05358 -68.680359 -233.69535 0 92800 -233.69549 -233.69549 -2.04119 -3.8423 2.0377935 -4.3190635 -233.69549 0 92900 -233.69551 -233.69551 0.075599481 0.32873476 0.034813455 -0.13674977 -233.69551 0 93000 -233.69551 -233.69551 -0.099269535 -0.2034202 -0.14234409 0.047955684 -233.69551 0 93100 -233.69551 -233.69551 0.016251334 0.042401443 0.059925587 -0.05357303 -233.69551 0 93200 -233.69551 -233.69551 0.039647521 0.043586017 0.036861817 0.038494727 -233.69551 0 93300 -233.69551 -233.69551 0.00098183137 -0.0038695276 0.00074835517 0.0060666665 -233.69551 0 93400 -233.69551 -233.69551 0.00037289612 0.00086077605 0.0019976389 -0.0017397266 -233.69551 0 93500 -233.69551 -233.69551 1.6423083e-05 -2.4582028e-05 5.7586241e-05 1.6265036e-05 -233.69551 0 93600 -233.69551 -233.69551 1.099401e-08 -2.168443e-07 1.4568758e-07 1.0413875e-07 -233.69551 0 93700 -233.69551 -233.69551 -3.5334084e-10 -6.3311514e-10 -1.5040205e-10 -2.7650533e-10 -233.69551 0 93702 -233.69551 -233.69551 -1.006967e-09 -1.1476057e-09 2.1575765e-09 -4.0308718e-09 -233.69551 0 Loop time of 12.8203 on 1 procs for 940 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.695351482 -233.695505488 -233.695505488 Force two-norm initial, final = 0.227726 1.03612e-11 Force max component initial, final = 0.149927 8.79956e-12 Final line search alpha, max atom move = 1 8.79956e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.552 | 11.552 | 11.552 | 0.0 | 90.11 Neigh | 0.25274 | 0.25274 | 0.25274 | 0.0 | 1.97 Comm | 0.27011 | 0.27011 | 0.27011 | 0.0 | 2.11 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0018947 | 0.0018947 | 0.0018947 | 0.0 | 0.01 Other | | 0.743 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 93702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93702 -233.72592 -233.72592 -33.97745 95.68421 -75.322155 -122.2944 -233.72592 0 93800 -233.72634 -233.72634 1.6259667 2.9167005 1.2319989 0.72920072 -233.72634 0 93900 -233.72635 -233.72635 0.27395896 0.7876667 -0.040610686 0.074820881 -233.72635 0 94000 -233.72635 -233.72635 0.06682127 0.084831971 0.10811443 0.0075174095 -233.72635 0 94100 -233.72635 -233.72635 0.0049272363 0.0026624903 0.0028047886 0.0093144301 -233.72635 0 94200 -233.72635 -233.72635 8.4042859e-05 -0.00017127529 0.00033337111 9.0032761e-05 -233.72635 0 94300 -233.72635 -233.72635 3.8811633e-07 2.6929798e-06 2.7742279e-06 -4.3028587e-06 -233.72635 0 94400 -233.72635 -233.72635 4.1717403e-07 -1.7442772e-07 1.1086528e-06 3.17297e-07 -233.72635 0 94500 -233.72635 -233.72635 -4.5059827e-08 -7.348105e-08 -6.475825e-08 3.0598188e-09 -233.72635 0 94600 -233.72635 -233.72635 -4.7490431e-10 -2.1985815e-09 2.1887754e-09 -1.4149069e-09 -233.72635 0 94690 -233.72635 -233.72635 -1.8718736e-09 1.0472509e-09 -2.7512614e-09 -3.9116104e-09 -233.72635 0 Loop time of 13.6185 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.725921268 -233.726349104 -233.726349104 Force two-norm initial, final = 0.381847 1.11835e-11 Force max component initial, final = 0.266953 8.53898e-12 Final line search alpha, max atom move = 1 8.53898e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.697 | 11.697 | 11.697 | 0.0 | 85.89 Neigh | 0.33615 | 0.33615 | 0.33615 | 0.0 | 2.47 Comm | 0.38006 | 0.38006 | 0.38006 | 0.0 | 2.79 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.0019851 | 0.0019851 | 0.0019851 | 0.0 | 0.01 Other | | 1.203 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27893 ave 27893 max 27893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27893 Ave neighs/atom = 240.457 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 : 94690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94690 -233.76544 -233.76544 -41.787031 131.83015 -103.29126 -153.89998 -233.76544 0 94700 -233.76598 -233.76598 -58.195895 -0.90737998 -81.751994 -91.92831 -233.76598 0 94800 -233.76614 -233.76614 -6.8292894 -8.7188127 -7.1604294 -4.6086261 -233.76614 0 94900 -233.76615 -233.76615 -0.0042472571 -1.5006893 0.45292911 1.0350184 -233.76615 0 95000 -233.76615 -233.76615 0.24393748 0.38107004 -0.26023565 0.61097804 -233.76615 0 95100 -233.76615 -233.76615 0.31696545 0.37463669 0.10727965 0.46898002 -233.76615 0 95200 -233.76615 -233.76615 0.026539758 0.0061213968 0.051941529 0.021556348 -233.76615 0 95300 -233.76615 -233.76615 0.0019374499 0.00019103308 0.0019635154 0.0036578012 -233.76615 0 95400 -233.76615 -233.76615 0.0022577449 0.0020469857 0.0021749439 0.002551305 -233.76615 0 95500 -233.76615 -233.76615 6.617409e-08 1.0666966e-06 -7.7127571e-07 -9.6898595e-08 -233.76615 0 95600 -233.76615 -233.76615 1.390421e-08 2.4271545e-08 -9.7868167e-09 2.7227901e-08 -233.76615 0 95700 -233.76615 -233.76615 1.7375998e-09 -4.8228346e-10 2.4522542e-09 3.2428286e-09 -233.76615 0 95702 -233.76615 -233.76615 -2.0812807e-10 5.6268805e-10 -6.7275457e-10 -5.143177e-10 -233.76615 0 Loop time of 14.2349 on 1 procs for 1012 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.765441286 -233.766153359 -233.766153359 Force two-norm initial, final = 0.502877 2.4665e-12 Force max component initial, final = 0.335915 1.46846e-12 Final line search alpha, max atom move = 1 1.46846e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.339 | 12.339 | 12.339 | 0.0 | 86.68 Neigh | 0.53767 | 0.53767 | 0.53767 | 0.0 | 3.78 Comm | 0.29446 | 0.29446 | 0.29446 | 0.0 | 2.07 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.05503 | 0.05503 | 0.05503 | 0.0 | 0.39 Other | | 1.008 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 95702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95702 -233.80993 -233.80993 -44.537385 162.69014 -128.45328 -167.84902 -233.80993 0 95800 -233.81082 -233.81082 -0.18289241 0.52139658 4.170449 -5.2405228 -233.81082 0 95900 -233.81083 -233.81083 -0.044556043 0.22283614 -0.53705961 0.18055534 -233.81083 0 96000 -233.81083 -233.81083 -0.2473352 -0.078285362 -0.15990311 -0.50381713 -233.81083 0 96100 -233.81083 -233.81083 0.0066082375 -0.098225678 0.082913085 0.035137305 -233.81083 0 96183 -233.81083 -233.81083 0.0031484295 0.0097647495 -0.006491438 0.0061719769 -233.81083 0 Loop time of 6.90431 on 1 procs for 481 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.80993365 -233.810828688 -233.810828688 Force two-norm initial, final = 0.588956 2.98734e-05 Force max component initial, final = 0.366322 2.1303e-05 Final line search alpha, max atom move = 1 2.1303e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8203 | 5.8203 | 5.8203 | 0.0 | 84.30 Neigh | 0.37114 | 0.37114 | 0.37114 | 0.0 | 5.38 Comm | 0.19889 | 0.19889 | 0.19889 | 0.0 | 2.88 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.01 Other | | 0.5128 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96183 -233.85393 -233.85393 -44.383116 188.90416 -152.38848 -169.66503 -233.85393 0 96200 -233.85474 -233.85474 -14.095323 -6.0342634 -25.404455 -10.847251 -233.85474 0 96300 -233.85485 -233.85485 -0.093434861 -0.1715664 -0.34321432 0.23447613 -233.85485 0 96400 -233.85486 -233.85486 0.16747469 -0.18776364 0.14521487 0.54497284 -233.85486 0 96500 -233.85486 -233.85486 -0.0089003288 -0.064656271 0.14423983 -0.10628454 -233.85486 0 96600 -233.85486 -233.85486 -8.9200716e-07 0.00012065654 -9.1286286e-05 -3.2046272e-05 -233.85486 0 96653 -233.85486 -233.85486 -1.5401462e-05 -8.3886297e-06 -1.1489144e-05 -2.6326612e-05 -233.85486 0 Loop time of 6.8936 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 = -233.853932222 -233.854855412 -233.854855412 Force two-norm initial, final = 0.652231 6.84643e-08 Force max component initial, final = 0.412229 5.74553e-08 Final line search alpha, max atom move = 1 5.74553e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7607 | 5.7607 | 5.7607 | 0.0 | 83.57 Neigh | 0.59045 | 0.59045 | 0.59045 | 0.0 | 8.57 Comm | 0.14755 | 0.14755 | 0.14755 | 0.0 | 2.14 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.01 Other | | 0.3936 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96653 -233.89054 -233.89054 -35.744616 198.28766 -169.8965 -135.625 -233.89054 0 96700 -233.8912 -233.8912 -11.623222 -16.559127 -3.0167747 -15.293764 -233.8912 0 96800 -233.89122 -233.89122 0.56970965 1.0733541 0.73740074 -0.10162588 -233.89122 0 96900 -233.89123 -233.89123 0.24569024 0.71242263 -0.16957512 0.19422322 -233.89123 0 97000 -233.89123 -233.89123 -0.088419952 -0.080722889 0.23335474 -0.41789171 -233.89123 0 97100 -233.89123 -233.89123 0.022280925 0.054953714 -0.030555911 0.042444971 -233.89123 0 97200 -233.89123 -233.89123 -0.0079657047 0.19003404 -0.10146584 -0.11246532 -233.89123 0 97300 -233.89123 -233.89123 0.011109102 0.041520815 -0.016591424 0.0083979153 -233.89123 0 97400 -233.89123 -233.89123 -0.0021241838 -0.014321553 0.0092796056 -0.0013306035 -233.89123 0 97480 -233.89123 -233.89123 -0.00067198873 -0.0083657406 0.015057099 -0.0087073249 -233.89123 0 Loop time of 11.4829 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 = -233.890541614 -233.891225853 -233.891225853 Force two-norm initial, final = 0.646207 5.0951e-05 Force max component initial, final = 0.432658 3.28605e-05 Final line search alpha, max atom move = 1 3.28605e-05 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.08 | 10.08 | 10.08 | 0.0 | 87.78 Neigh | 0.35419 | 0.35419 | 0.35419 | 0.0 | 3.08 Comm | 0.30743 | 0.30743 | 0.30743 | 0.0 | 2.68 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.042535 | 0.042535 | 0.042535 | 0.0 | 0.37 Other | | 0.6985 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27760 ave 27760 max 27760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27760 Ave neighs/atom = 239.31 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 : 97480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97480 -233.91177 -233.91177 -23.84764 196.96831 -183.06278 -85.448445 -233.91177 0 97500 -233.91209 -233.91209 1.3945036 6.8215251 9.6962158 -12.33423 -233.91209 0 97600 -233.91212 -233.91212 -0.77469288 -0.94154512 2.8016873 -4.1842208 -233.91212 0 97700 -233.91212 -233.91212 1.6295981 1.1509835 1.8048731 1.9329378 -233.91212 0 97800 -233.91212 -233.91212 -0.049142792 -0.18664275 0.030848859 0.008365521 -233.91212 0 97900 -233.91212 -233.91212 -0.002450595 0.0039770002 0.0042539344 -0.01558272 -233.91212 0 98000 -233.91212 -233.91212 0.00012123753 -0.00074459974 -0.0010767509 0.0021850633 -233.91212 0 98100 -233.91212 -233.91212 -0.00015665933 0.0021073582 -0.0015243366 -0.0010529996 -233.91212 0 98200 -233.91212 -233.91212 4.9186807e-07 -5.7589525e-06 -6.3868113e-07 7.8732379e-06 -233.91212 0 98300 -233.91212 -233.91212 1.8354999e-08 2.7906191e-08 1.1210938e-08 1.5947867e-08 -233.91212 0 98301 -233.91212 -233.91212 -5.7241577e-09 1.2109047e-08 -2.7945238e-08 -1.3362824e-09 -233.91212 0 Loop time of 11.3941 on 1 procs for 821 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.911773397 -233.912123789 -233.912123789 Force two-norm initial, final = 0.617158 6.69948e-11 Force max component initial, final = 0.429741 6.09859e-11 Final line search alpha, max atom move = 1 6.09859e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.148 | 10.148 | 10.148 | 0.0 | 89.06 Neigh | 0.38625 | 0.38625 | 0.38625 | 0.0 | 3.39 Comm | 0.14779 | 0.14779 | 0.14779 | 0.0 | 1.30 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.022228 | 0.022228 | 0.022228 | 0.0 | 0.20 Other | | 0.6893 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27756 ave 27756 max 27756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27756 Ave neighs/atom = 239.276 Neighbor list builds = 65 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98301 -233.90975 -233.90975 5.050564 187.25698 -186.22682 14.121536 -233.90975 0 98400 -233.90992 -233.90992 -0.00059976459 0.81691961 -0.33950896 -0.47920994 -233.90992 0 98500 -233.90993 -233.90993 0.26818045 -0.34801316 0.36642178 0.78613274 -233.90993 0 98600 -233.90993 -233.90993 0.19160578 0.39190185 -0.317028 0.4999435 -233.90993 0 98700 -233.90993 -233.90993 -0.0079333235 0.0072787442 0.019290585 -0.050369299 -233.90993 0 98800 -233.90993 -233.90993 -0.10272149 -0.044144532 -0.21039444 -0.053625511 -233.90993 0 98900 -233.90993 -233.90993 -0.19890208 -0.082511864 -0.28007358 -0.23412079 -233.90993 0 99000 -233.90993 -233.90993 -0.17963066 -0.28628049 -0.1526514 -0.09996009 -233.90993 0 99100 -233.90993 -233.90993 -0.011796034 0.046280555 -0.06623097 -0.015437687 -233.90993 0 99200 -233.90993 -233.90993 -0.0018810375 0.0042755857 -0.00045813487 -0.0094605634 -233.90993 0 99295 -233.90993 -233.90993 0.002518669 -0.0079281791 0.014021231 0.0014629553 -233.90993 0 Loop time of 13.4271 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 = -233.909751653 -233.909927249 -233.909927249 Force two-norm initial, final = 0.577239 3.9834e-05 Force max component initial, final = 0.408527 3.05999e-05 Final line search alpha, max atom move = 1 3.05999e-05 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.146 | 12.146 | 12.146 | 0.0 | 90.46 Neigh | 0.07281 | 0.07281 | 0.07281 | 0.0 | 0.54 Comm | 0.28737 | 0.28737 | 0.28737 | 0.0 | 2.14 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.022378 | 0.022378 | 0.022378 | 0.0 | 0.17 Other | | 0.8986 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27753 ave 27753 max 27753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27753 Ave neighs/atom = 239.25 Neighbor list builds = 17 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99295 -233.87845 -233.87845 31.224969 156.7853 -182.24042 119.13003 -233.87845 0 99300 -233.87883 -233.87883 -77.86927 -108.7196 -18.585847 -106.30236 -233.87883 0 99400 -233.879 -233.879 -0.39227745 4.1800111 -2.173702 -3.1831415 -233.879 0 99500 -233.879 -233.879 1.0173388 0.73080704 2.1297069 0.19150255 -233.879 0 99600 -233.87901 -233.87901 -0.27349671 0.40666669 -1.3563199 0.12916311 -233.87901 0 99700 -233.87901 -233.87901 -0.02288481 -0.26814126 0.16075573 0.038731095 -233.87901 0 99800 -233.87901 -233.87901 -0.032830484 0.0035662429 0.037074296 -0.13913199 -233.87901 0 99900 -233.87901 -233.87901 0.018465885 -0.016735072 0.021545924 0.050586803 -233.87901 0 100000 -233.87901 -233.87901 0.0003247689 -0.003475057 0.0038700157 0.00057934803 -233.87901 0 100100 -233.87901 -233.87901 0.00073461359 0.00060965075 0.00080309653 0.00079109348 -233.87901 0 100200 -233.87901 -233.87901 -7.1701212e-07 -2.6923142e-06 -1.3052183e-06 1.8464961e-06 -233.87901 0 100270 -233.87901 -233.87901 2.3715014e-08 5.9560353e-08 1.8850855e-09 9.6996025e-09 -233.87901 0 Loop time of 13.4736 on 1 procs for 975 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.878453642 -233.879008162 -233.879008162 Force two-norm initial, final = 0.589177 1.47814e-10 Force max component initial, final = 0.397587 1.29918e-10 Final line search alpha, max atom move = 1 1.29918e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.862 | 11.862 | 11.862 | 0.0 | 88.04 Neigh | 0.3775 | 0.3775 | 0.3775 | 0.0 | 2.80 Comm | 0.29446 | 0.29446 | 0.29446 | 0.0 | 2.19 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0020714 | 0.0020714 | 0.0020714 | 0.0 | 0.02 Other | | 0.9373 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27774 ave 27774 max 27774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27774 Ave neighs/atom = 239.431 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 : 100270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100270 -233.81542 -233.81542 62.984512 114.39047 -168.44353 243.0066 -233.81542 0 100300 -233.81707 -233.81707 3.9750445 66.260041 -10.574051 -43.760856 -233.81707 0 100400 -233.81721 -233.81721 1.4946754 3.2772554 0.71244941 0.49432123 -233.81721 0 100500 -233.81722 -233.81722 0.046594867 -0.46063605 0.0358866 0.56453405 -233.81722 0 100600 -233.81722 -233.81722 -0.021677815 -0.063477709 -0.10943194 0.1078762 -233.81722 0 100700 -233.81722 -233.81722 0.0048099285 0.024302565 -0.023543056 0.013670276 -233.81722 0 100800 -233.81722 -233.81722 2.1382487e-05 -5.5035299e-05 5.9888083e-05 5.9294677e-05 -233.81722 0 100900 -233.81722 -233.81722 4.9529214e-06 -2.1061694e-06 4.2539774e-06 1.2710956e-05 -233.81722 0 101000 -233.81722 -233.81722 -4.0542168e-07 -4.6800286e-07 -3.5556236e-07 -3.9269981e-07 -233.81722 0 101100 -233.81722 -233.81722 -9.2082186e-09 -5.5244934e-09 -6.6348053e-09 -1.5465357e-08 -233.81722 0 101200 -233.81722 -233.81722 5.884884e-09 4.8011098e-10 5.2431225e-09 1.1931419e-08 -233.81722 0 101257 -233.81722 -233.81722 9.1320664e-10 7.8041426e-10 1.2281674e-09 7.3103824e-10 -233.81722 0 Loop time of 13.7829 on 1 procs for 987 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.815424728 -233.817219786 -233.817219786 Force two-norm initial, final = 0.704292 4.02394e-12 Force max component initial, final = 0.5302 2.68081e-12 Final line search alpha, max atom move = 1 2.68081e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.073 | 12.073 | 12.073 | 0.0 | 87.59 Neigh | 0.54765 | 0.54765 | 0.54765 | 0.0 | 3.97 Comm | 0.32155 | 0.32155 | 0.32155 | 0.0 | 2.33 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0021102 | 0.0021102 | 0.0021102 | 0.0 | 0.02 Other | | 0.8382 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27745 ave 27745 max 27745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27745 Ave neighs/atom = 239.181 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101257 -233.72293 -233.72293 87.695149 61.417229 -152.24445 353.91267 -233.72293 0 101300 -233.72642 -233.72642 3.1131726 3.0204629 3.3092398 3.009815 -233.72642 0 101400 -233.72664 -233.72664 -0.61802931 -1.4035954 -1.1534971 0.7030045 -233.72664 0 101500 -233.72664 -233.72664 -0.24640873 -0.44162513 -1.0477528 0.75015172 -233.72664 0 101600 -233.72664 -233.72664 -0.21900752 0.11187603 -0.018266499 -0.7506321 -233.72664 0 101700 -233.72664 -233.72664 0.030238606 0.017148162 0.15102117 -0.077453514 -233.72664 0 101800 -233.72664 -233.72664 0.043014614 0.11929802 0.013650086 -0.0039042688 -233.72664 0 101900 -233.72664 -233.72664 0.021554238 -0.016273975 0.045325727 0.035610963 -233.72664 0 102000 -233.72664 -233.72664 0.0012853506 0.0020435326 0.002757073 -0.00094455386 -233.72664 0 102100 -233.72664 -233.72664 1.1538531e-08 -2.7627249e-08 9.2522939e-08 -3.0280097e-08 -233.72664 0 102200 -233.72664 -233.72664 1.4993411e-09 -2.0111528e-09 2.357075e-09 4.1521011e-09 -233.72664 0 102300 -233.72664 -233.72664 3.7792673e-09 9.0876309e-09 -1.7746993e-09 4.0248702e-09 -233.72664 0 102387 -233.72664 -233.72664 1.1011419e-09 2.3247663e-09 7.4228426e-10 2.3637514e-10 -233.72664 0 Loop time of 15.6521 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 = -233.722927165 -233.726640545 -233.726640545 Force two-norm initial, final = 0.873498 5.46466e-12 Force max component initial, final = 0.772302 5.07405e-12 Final line search alpha, max atom move = 1 5.07405e-12 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.618 | 13.618 | 13.618 | 0.0 | 87.00 Neigh | 0.46321 | 0.46321 | 0.46321 | 0.0 | 2.96 Comm | 0.28008 | 0.28008 | 0.28008 | 0.0 | 1.79 Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.00 Modify | 0.022771 | 0.022771 | 0.022771 | 0.0 | 0.15 Other | | 1.268 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27731 ave 27731 max 27731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27731 Ave neighs/atom = 239.06 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 : 102387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102387 -233.6072 -233.6072 118.63526 9.8340289 -124.33858 470.41033 -233.6072 0 102400 -233.61183 -233.61183 63.482451 -3.1156612 37.09266 156.47035 -233.61183 0 102500 -233.61303 -233.61303 -1.4333463 -1.3918682 -1.6287822 -1.2793886 -233.61303 0 102600 -233.61308 -233.61308 -0.89687575 -1.9323201 -0.38900555 -0.36930158 -233.61308 0 102700 -233.61308 -233.61308 -0.62106673 -1.2392942 0.25811346 -0.88201941 -233.61308 0 102800 -233.61308 -233.61308 0.067527926 0.030564789 0.0050802647 0.16693873 -233.61308 0 102900 -233.61308 -233.61308 0.001703654 0.0021569404 0.0012115758 0.0017424458 -233.61308 0 103000 -233.61308 -233.61308 2.0657488e-05 0.00018041125 9.725764e-06 -0.00012816455 -233.61308 0 103007 -233.61308 -233.61308 -1.7045646e-05 3.3721853e-05 -8.5697654e-05 8.3886289e-07 -233.61308 0 Loop time of 9.07317 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.607198651 -233.613083687 -233.613083687 Force two-norm initial, final = 1.09117 3.21862e-07 Force max component initial, final = 1.02675 1.87129e-07 Final line search alpha, max atom move = 1 1.87129e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6551 | 7.6551 | 7.6551 | 0.0 | 84.37 Neigh | 0.5477 | 0.5477 | 0.5477 | 0.0 | 6.04 Comm | 0.28819 | 0.28819 | 0.28819 | 0.0 | 3.18 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.017657 | 0.017657 | 0.017657 | 0.0 | 0.19 Other | | 0.5642 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27724 ave 27724 max 27724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27724 Ave neighs/atom = 239 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103007 -233.47681 -233.47681 137.61992 -36.246074 -98.45038 547.55622 -233.47681 0 103100 -233.48441 -233.48441 -3.2008315 -5.9509777 -2.1323106 -1.5192063 -233.48441 0 103200 -233.48445 -233.48445 -0.35107635 -0.38144814 -0.29414432 -0.37763661 -233.48445 0 103300 -233.48445 -233.48445 -0.073059012 -0.10969338 -0.1431234 0.033639749 -233.48445 0 103400 -233.48445 -233.48445 -0.00055437192 0.00214752 -0.0025474715 -0.0012631642 -233.48445 0 103500 -233.48445 -233.48445 -0.00016371576 -0.00052346568 -0.00065433873 0.00068665713 -233.48445 0 103600 -233.48445 -233.48445 -1.8281541e-05 -4.3149186e-05 6.0112951e-06 -1.7706734e-05 -233.48445 0 103700 -233.48445 -233.48445 -1.1973559e-08 -1.1606798e-09 -4.1496913e-08 6.7369159e-09 -233.48445 0 103764 -233.48445 -233.48445 1.2762075e-09 1.4156878e-08 9.4492113e-09 -1.9777467e-08 -233.48445 0 Loop time of 10.7822 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.476806846 -233.484453748 -233.484453748 Force two-norm initial, final = 1.25058 7.68966e-11 Force max component initial, final = 1.19548 4.31713e-11 Final line search alpha, max atom move = 1 4.31713e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3629 | 9.3629 | 9.3629 | 0.0 | 86.84 Neigh | 0.5745 | 0.5745 | 0.5745 | 0.0 | 5.33 Comm | 0.22044 | 0.22044 | 0.22044 | 0.0 | 2.04 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0016468 | 0.0016468 | 0.0016468 | 0.0 | 0.02 Other | | 0.6225 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27701 ave 27701 max 27701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27701 Ave neighs/atom = 238.802 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103764 -233.34042 -233.34042 147.13081 -73.303776 -76.341569 591.03777 -233.34042 0 103800 -233.34834 -233.34834 33.722194 62.134908 22.447052 16.584621 -233.34834 0 103900 -233.34899 -233.34899 0.075085373 -0.44136125 0.86329103 -0.19667366 -233.34899 0 104000 -233.34901 -233.34901 0.058570033 0.35702729 0.079472311 -0.2607895 -233.34901 0 104100 -233.34901 -233.34901 0.3215371 0.35268246 0.11959846 0.49233038 -233.34901 0 104200 -233.34901 -233.34901 0.03595329 0.13964251 -0.00054210886 -0.031240534 -233.34901 0 104300 -233.34901 -233.34901 0.04986194 0.0072990822 0.13510255 0.0071841851 -233.34901 0 104400 -233.34901 -233.34901 -0.049498774 -0.022187117 -0.056005042 -0.070304164 -233.34901 0 104500 -233.34901 -233.34901 0.010540509 0.053687921 -0.049984765 0.027918371 -233.34901 0 104600 -233.34901 -233.34901 -0.001557091 0.0027164463 -0.0031248902 -0.0042628292 -233.34901 0 104700 -233.34901 -233.34901 -0.0016679784 -0.0004970144 -0.0040088257 -0.00049809499 -233.34901 0 104800 -233.34901 -233.34901 0.00038845958 -0.0019738291 0.0010740963 0.0020651115 -233.34901 0 104900 -233.34901 -233.34901 8.4867342e-06 -4.1425852e-05 8.111387e-05 -1.4227816e-05 -233.34901 0 105000 -233.34901 -233.34901 8.9713048e-08 3.6293103e-08 3.4707004e-08 1.9813904e-07 -233.34901 0 105100 -233.34901 -233.34901 -1.0378617e-08 -2.2877916e-08 7.2136979e-09 -1.5471634e-08 -233.34901 0 105138 -233.34901 -233.34901 -2.8243576e-09 -1.6329216e-09 -2.4487254e-09 -4.3914258e-09 -233.34901 0 Loop time of 19.1424 on 1 procs for 1374 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.340422079 -233.349013671 -233.349013671 Force two-norm initial, final = 1.34654 1.44626e-11 Force max component initial, final = 1.29087 9.58938e-12 Final line search alpha, max atom move = 1 9.58938e-12 Iterations, force evaluations = 1374 2748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.785 | 16.785 | 16.785 | 0.0 | 87.68 Neigh | 0.59779 | 0.59779 | 0.59779 | 0.0 | 3.12 Comm | 0.43052 | 0.43052 | 0.43052 | 0.0 | 2.25 Output | 0.020935 | 0.020935 | 0.020935 | 0.0 | 0.11 Modify | 0.023267 | 0.023267 | 0.023267 | 0.0 | 0.12 Other | | 1.285 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 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 : 105138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105138 -233.20551 -233.20551 146.73028 -102.16408 -57.595551 599.95048 -233.20551 0 105200 -233.21376 -233.21376 0.21900776 3.0575772 7.9060724 -10.306626 -233.21376 0 105300 -233.21412 -233.21412 -0.39208524 0.33756769 0.51489063 -2.0287141 -233.21412 0 105400 -233.21414 -233.21414 0.033093795 0.084924997 0.086093732 -0.071737343 -233.21414 0 105500 -233.21414 -233.21414 0.25232182 0.26935604 0.34759411 0.14001532 -233.21414 0 105600 -233.21414 -233.21414 -0.032348549 0.048903467 -0.14072724 -0.0052218706 -233.21414 0 105700 -233.21414 -233.21414 -0.023951508 -0.036261525 -0.026251863 -0.0093411354 -233.21414 0 105800 -233.21414 -233.21414 -0.0044676832 0.024080229 -0.018223884 -0.019259394 -233.21414 0 105900 -233.21414 -233.21414 0.0029848477 0.004141071 0.0026158186 0.0021976535 -233.21414 0 106000 -233.21414 -233.21414 -0.001855708 -0.00038519816 -0.0010375609 -0.0041443648 -233.21414 0 106100 -233.21414 -233.21414 -0.0020482288 -0.00089231536 -0.0023580252 -0.0028943458 -233.21414 0 106200 -233.21414 -233.21414 0.0026337682 0.0026560413 0.0028526434 0.00239262 -233.21414 0 106300 -233.21414 -233.21414 1.2891705e-06 7.3545127e-07 7.9919572e-07 2.3328646e-06 -233.21414 0 106400 -233.21414 -233.21414 5.2814432e-10 -7.001011e-09 1.1300085e-08 -2.714641e-09 -233.21414 0 106441 -233.21414 -233.21414 1.8539631e-10 1.336859e-10 -1.0379195e-10 5.2629498e-10 -233.21414 0 Loop time of 18.3484 on 1 procs for 1303 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.205511557 -233.214141213 -233.214141213 Force two-norm initial, final = 1.37043 2.11804e-12 Force max component initial, final = 1.31086 1.14973e-12 Final line search alpha, max atom move = 1 1.14973e-12 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.949 | 15.949 | 15.949 | 0.0 | 86.92 Neigh | 0.7323 | 0.7323 | 0.7323 | 0.0 | 3.99 Comm | 0.57595 | 0.57595 | 0.57595 | 0.0 | 3.14 Output | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.00 Modify | 0.023206 | 0.023206 | 0.023206 | 0.0 | 0.13 Other | | 1.068 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27648 ave 27648 max 27648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27648 Ave neighs/atom = 238.345 Neighbor list builds = 148 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106441 -233.07796 -233.07796 140.92863 -116.56949 -41.162877 580.51827 -233.07796 0 106500 -233.08561 -233.08561 -18.435057 1.4637975 -15.555445 -41.213525 -233.08561 0 106600 -233.08589 -233.08589 -1.347057 3.0419388 -6.6009567 -0.48215299 -233.08589 0 106700 -233.08589 -233.08589 0.33373073 0.39424311 0.3827086 0.22424048 -233.08589 0 106800 -233.08589 -233.08589 0.061899915 -0.21978526 0.14964928 0.25583573 -233.08589 0 106900 -233.08589 -233.08589 -0.020957114 -0.028630562 -0.013545927 -0.020694853 -233.08589 0 107000 -233.08589 -233.08589 5.4662066e-05 0.00022123573 -0.00048028892 0.00042303939 -233.08589 0 107100 -233.08589 -233.08589 7.5874236e-05 1.6834691e-05 0.00029233805 -8.1550032e-05 -233.08589 0 107200 -233.08589 -233.08589 -1.2727665e-06 -2.9460596e-07 -2.2452163e-06 -1.2784771e-06 -233.08589 0 107300 -233.08589 -233.08589 -4.9156409e-09 1.3733948e-09 -1.7685985e-08 1.5656675e-09 -233.08589 0 107382 -233.08589 -233.08589 -1.9651322e-10 9.9248245e-11 -1.3379262e-10 -5.5499529e-10 -233.08589 0 Loop time of 13.5338 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 = -233.077955551 -233.085894695 -233.085894695 Force two-norm initial, final = 1.33021 3.08853e-12 Force max component initial, final = 1.26892 1.21297e-12 Final line search alpha, max atom move = 1 1.21297e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.431 | 11.431 | 11.431 | 0.0 | 84.46 Neigh | 0.78122 | 0.78122 | 0.78122 | 0.0 | 5.77 Comm | 0.47165 | 0.47165 | 0.47165 | 0.0 | 3.48 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.018316 | 0.018316 | 0.018316 | 0.0 | 0.14 Other | | 0.8311 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27632 ave 27632 max 27632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27632 Ave neighs/atom = 238.207 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 : 107382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107382 -232.96176 -232.96176 127.34112 -123.77048 -33.305235 539.09907 -232.96176 0 107400 -232.96745 -232.96745 -26.077404 -145.34202 -25.3566 92.466406 -232.96745 0 107500 -232.96845 -232.96845 -0.91964312 -3.9982194 -3.2817434 4.5210335 -232.96845 0 107600 -232.96846 -232.96846 0.0029408827 -1.6710266 1.5724171 0.10743211 -232.96846 0 107700 -232.96846 -232.96846 0.27921805 0.44740107 0.19593842 0.19431465 -232.96846 0 107800 -232.96846 -232.96846 0.021565934 0.027326147 -0.0092562153 0.04662787 -232.96846 0 107900 -232.96846 -232.96846 0.00016167012 0.00026334 -0.00015726675 0.00037893712 -232.96846 0 108000 -232.96846 -232.96846 6.9036576e-07 -4.4595862e-05 2.1612846e-05 2.5054113e-05 -232.96846 0 108100 -232.96846 -232.96846 -1.136059e-07 -2.3252978e-07 -1.8872635e-07 8.0438437e-08 -232.96846 0 108200 -232.96846 -232.96846 -4.01255e-09 -4.3207955e-09 -3.6476535e-09 -4.0692009e-09 -232.96846 0 108248 -232.96846 -232.96846 -4.598058e-10 -1.8360667e-09 6.6270528e-10 -2.0605598e-10 -232.96846 0 Loop time of 12.0588 on 1 procs for 866 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 = -232.961761417 -232.968461319 -232.968461319 Force two-norm initial, final = 1.24138 4.74863e-12 Force max component initial, final = 1.17888 4.01732e-12 Final line search alpha, max atom move = 1 4.01732e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.722 | 10.722 | 10.722 | 0.0 | 88.91 Neigh | 0.38984 | 0.38984 | 0.38984 | 0.0 | 3.23 Comm | 0.21663 | 0.21663 | 0.21663 | 0.0 | 1.80 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0018263 | 0.0018263 | 0.0018263 | 0.0 | 0.02 Other | | 0.7283 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27612 ave 27612 max 27612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27612 Ave neighs/atom = 238.034 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 : 108248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108248 -232.85953 -232.85953 117.65278 -112.69901 -24.938978 490.59633 -232.85953 0 108300 -232.8647 -232.8647 -5.9916349 -10.632089 -6.1704544 -1.1723611 -232.8647 0 108400 -232.8649 -232.8649 0.051733546 -0.28936023 0.90098699 -0.45642612 -232.8649 0 108500 -232.8649 -232.8649 -0.17915718 -0.32209634 -0.4244807 0.2091055 -232.8649 0 108600 -232.8649 -232.8649 0.090124777 0.31045348 0.023209042 -0.063288192 -232.8649 0 108700 -232.8649 -232.8649 0.16474866 0.18670431 0.0011451224 0.30639655 -232.8649 0 108800 -232.8649 -232.8649 0.025334767 0.033176109 0.036994325 0.0058338657 -232.8649 0 108900 -232.8649 -232.8649 0.014690489 -0.0041805659 0.017085056 0.031166977 -232.8649 0 109000 -232.8649 -232.8649 0.0028545358 0.0065419218 0.0093669553 -0.0073452697 -232.8649 0 109100 -232.8649 -232.8649 1.0621262e-06 -2.6507173e-07 2.1903346e-06 1.2611159e-06 -232.8649 0 109171 -232.8649 -232.8649 3.5308025e-09 1.4408159e-07 3.4527415e-07 -4.7876334e-07 -232.8649 0 Loop time of 12.9251 on 1 procs for 923 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.859530954 -232.864899418 -232.864899418 Force two-norm initial, final = 1.12824 1.36161e-09 Force max component initial, final = 1.07323 1.04726e-09 Final line search alpha, max atom move = 1 1.04726e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.145 | 11.145 | 11.145 | 0.0 | 86.23 Neigh | 0.54402 | 0.54402 | 0.54402 | 0.0 | 4.21 Comm | 0.29446 | 0.29446 | 0.29446 | 0.0 | 2.28 Output | 0.020741 | 0.020741 | 0.020741 | 0.0 | 0.16 Modify | 0.02233 | 0.02233 | 0.02233 | 0.0 | 0.17 Other | | 0.8983 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27578 ave 27578 max 27578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27578 Ave neighs/atom = 237.741 Neighbor list builds = 99 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109171 -232.77299 -232.77299 106.44145 -97.858112 -12.915612 430.09806 -232.77299 0 109200 -232.77669 -232.77669 2.1257813 10.362186 -24.294071 20.309229 -232.77669 0 109300 -232.77698 -232.77698 -1.1809125 -1.0802444 -1.7517955 -0.71069757 -232.77698 0 109400 -232.77699 -232.77699 -0.25232054 0.11388723 -0.82278311 -0.048065732 -232.77699 0 109500 -232.77699 -232.77699 -0.20185334 0.076862611 -0.069450633 -0.612972 -232.77699 0 109600 -232.77699 -232.77699 -0.073893663 -0.12097692 0.033641346 -0.13434541 -232.77699 0 109700 -232.77699 -232.77699 -0.0056547394 -0.00012304873 -0.010869952 -0.0059712176 -232.77699 0 109780 -232.77699 -232.77699 -0.0013242069 -0.0013555798 -0.0044961511 0.0018791102 -232.77699 0 Loop time of 8.64858 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.772993331 -232.776993124 -232.776993124 Force two-norm initial, final = 0.987092 1.77374e-05 Force max component initial, final = 0.941233 9.84208e-06 Final line search alpha, max atom move = 1 9.84208e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4559 | 7.4559 | 7.4559 | 0.0 | 86.21 Neigh | 0.36885 | 0.36885 | 0.36885 | 0.0 | 4.26 Comm | 0.19461 | 0.19461 | 0.19461 | 0.0 | 2.25 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 0.01 Other | | 0.6277 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27607 ave 27607 max 27607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27607 Ave neighs/atom = 237.991 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 : 109780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109780 -232.703 -232.703 80.067971 -87.623706 -13.286626 341.11425 -232.703 0 109800 -232.70536 -232.70536 -58.707739 -37.150141 -77.823844 -61.149231 -232.70536 0 109900 -232.70561 -232.70561 -0.18056121 1.8211961 -5.4680858 3.105206 -232.70561 0 110000 -232.70562 -232.70562 0.13327236 -0.44388006 0.89881253 -0.055115382 -232.70562 0 110100 -232.70562 -232.70562 0.0097208378 0.2815944 0.043090869 -0.29552276 -232.70562 0 110200 -232.70562 -232.70562 -0.010698607 0.0043432749 -0.025568489 -0.010870607 -232.70562 0 110300 -232.70562 -232.70562 -2.8177093e-06 1.0225885e-05 1.886799e-05 -3.7547003e-05 -232.70562 0 110400 -232.70562 -232.70562 -9.2728478e-08 1.4498519e-06 -7.4096633e-08 -1.6539407e-06 -232.70562 0 110500 -232.70562 -232.70562 -3.6853036e-08 -5.4254867e-08 -6.5836455e-08 9.5322133e-09 -232.70562 0 110600 -232.70562 -232.70562 -4.7490288e-09 -1.361924e-08 -1.3756551e-08 1.3128704e-08 -232.70562 0 110642 -232.70562 -232.70562 -4.2140806e-09 -6.4626112e-10 -9.1109071e-09 -2.8850735e-09 -232.70562 0 Loop time of 12.1016 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 = -232.70299943 -232.705623139 -232.705623139 Force two-norm initial, final = 0.788913 2.12501e-11 Force max component initial, final = 0.746748 1.99494e-11 Final line search alpha, max atom move = 1 1.99494e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.511 | 10.511 | 10.511 | 0.0 | 86.85 Neigh | 0.45875 | 0.45875 | 0.45875 | 0.0 | 3.79 Comm | 0.20973 | 0.20973 | 0.20973 | 0.0 | 1.73 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.022276 | 0.022276 | 0.022276 | 0.0 | 0.18 Other | | 0.8999 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27654 ave 27654 max 27654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27654 Ave neighs/atom = 238.397 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 : 110642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110642 -232.64996 -232.64996 56.132523 -76.535891 -10.853623 255.78708 -232.64996 0 110700 -232.65142 -232.65142 0.72109073 1.2819556 0.57608235 0.30523425 -232.65142 0 110800 -232.65145 -232.65145 -0.60535563 1.1842237 -0.45157139 -2.5487192 -232.65145 0 110900 -232.65145 -232.65145 -0.15754278 -0.25171806 -0.1545224 -0.066387868 -232.65145 0 111000 -232.65145 -232.65145 0.016563451 0.018994412 0.026760149 0.0039357939 -232.65145 0 111100 -232.65145 -232.65145 0.00081053 0.00321215 -0.0021639672 0.0013834072 -232.65145 0 111200 -232.65145 -232.65145 8.9591873e-05 0.00044382077 2.4365962e-06 -0.00017748175 -232.65145 0 111300 -232.65145 -232.65145 2.3626325e-08 -1.1072946e-07 4.8388337e-08 1.332201e-07 -232.65145 0 111400 -232.65145 -232.65145 1.6174336e-08 3.6140501e-08 3.7294625e-09 8.6530438e-09 -232.65145 0 111500 -232.65145 -232.65145 6.3232548e-10 2.0788477e-09 8.752226e-12 -1.9062352e-10 -232.65145 0 111514 -232.65145 -232.65145 4.8384375e-10 5.4385124e-10 3.9924209e-10 5.0843792e-10 -232.65145 0 Loop time of 12.0604 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 = -232.649964699 -232.651452283 -232.651452283 Force two-norm initial, final = 0.59818 2.99936e-12 Force max component initial, final = 0.560105 1.19121e-12 Final line search alpha, max atom move = 1 1.19121e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.711 | 10.711 | 10.711 | 0.0 | 88.81 Neigh | 0.45879 | 0.45879 | 0.45879 | 0.0 | 3.80 Comm | 0.24066 | 0.24066 | 0.24066 | 0.0 | 2.00 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0018151 | 0.0018151 | 0.0018151 | 0.0 | 0.02 Other | | 0.6477 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27656 ave 27656 max 27656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27656 Ave neighs/atom = 238.414 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111514 -232.61397 -232.61397 39.783637 -48.055615 -6.6384412 174.04497 -232.61397 0 111600 -232.61465 -232.61465 -0.41496233 -2.1628539 1.963226 -1.045259 -232.61465 0 111700 -232.61466 -232.61466 0.7938095 1.1597695 0.43997414 0.78168484 -232.61466 0 111800 -232.61466 -232.61466 0.44622008 0.29238434 0.76509906 0.28117683 -232.61466 0 111900 -232.61466 -232.61466 0.088636416 -0.024093732 0.48052446 -0.19052148 -232.61466 0 112000 -232.61466 -232.61466 6.8231209e-05 -0.00044943111 0.00016061769 0.00049350705 -232.61466 0 112100 -232.61466 -232.61466 -1.2924951e-05 -1.6208436e-05 -2.910973e-05 6.543313e-06 -232.61466 0 112200 -232.61466 -232.61466 6.1047276e-06 1.2244194e-05 8.3297177e-06 -2.2597294e-06 -232.61466 0 112300 -232.61466 -232.61466 1.8173246e-08 2.8777962e-08 1.3771894e-08 1.1969882e-08 -232.61466 0 112348 -232.61466 -232.61466 -1.3937695e-09 3.4249126e-10 -9.0010719e-10 -3.6236926e-09 -232.61466 0 Loop time of 11.4913 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 = -232.613966954 -232.614664405 -232.614664405 Force two-norm initial, final = 0.404685 1.03695e-11 Force max component initial, final = 0.381185 7.93627e-12 Final line search alpha, max atom move = 1 7.93627e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.004 | 10.004 | 10.004 | 0.0 | 87.06 Neigh | 0.38512 | 0.38512 | 0.38512 | 0.0 | 3.35 Comm | 0.39693 | 0.39693 | 0.39693 | 0.0 | 3.45 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0017846 | 0.0017846 | 0.0017846 | 0.0 | 0.02 Other | | 0.7029 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27652 ave 27652 max 27652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27652 Ave neighs/atom = 238.379 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 : 112348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112348 -232.59508 -232.59508 21.795788 -24.84519 -2.0611798 92.293735 -232.59508 0 112400 -232.59528 -232.59528 1.2532541 -0.97649358 3.8318667 0.90438918 -232.59528 0 112500 -232.59529 -232.59529 -0.76159318 -1.1282349 -0.41508016 -0.74146452 -232.59529 0 112600 -232.59529 -232.59529 -0.43441091 -0.29394112 -0.66308078 -0.34621084 -232.59529 0 112700 -232.59529 -232.59529 0.043504298 0.32602347 -0.15647558 -0.039034995 -232.59529 0 112800 -232.59529 -232.59529 0.015440248 -0.0075703641 -0.036240366 0.090131473 -232.59529 0 112900 -232.59529 -232.59529 0.030293546 0.032871111 0.0031059525 0.054903575 -232.59529 0 113000 -232.59529 -232.59529 0.0078981739 0.0085520551 0.003382394 0.011760073 -232.59529 0 113100 -232.59529 -232.59529 -6.2536225e-06 2.4196857e-05 2.2296193e-05 -6.5253917e-05 -232.59529 0 113200 -232.59529 -232.59529 9.0799635e-09 2.6991852e-08 -2.7508695e-08 2.7756734e-08 -232.59529 0 113300 -232.59529 -232.59529 7.9446462e-09 2.9970885e-10 1.8772447e-08 4.7617825e-09 -232.59529 0 113400 -232.59529 -232.59529 5.5116912e-09 3.7424682e-09 7.0916009e-09 5.7010046e-09 -232.59529 0 113424 -232.59529 -232.59529 -1.6929754e-10 -4.1227326e-10 -5.6362822e-10 4.6800886e-10 -232.59529 0 Loop time of 14.5649 on 1 procs for 1076 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.595083941 -232.595288383 -232.595288383 Force two-norm initial, final = 0.214284 2.46783e-12 Force max component initial, final = 0.202165 1.23467e-12 Final line search alpha, max atom move = 1 1.23467e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.897 | 12.897 | 12.897 | 0.0 | 88.55 Neigh | 0.20487 | 0.20487 | 0.20487 | 0.0 | 1.41 Comm | 0.44893 | 0.44893 | 0.44893 | 0.0 | 3.08 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0022502 | 0.0022502 | 0.0022502 | 0.0 | 0.02 Other | | 1.012 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27630 ave 27630 max 27630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27630 Ave neighs/atom = 238.19 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 : 113424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113424 -232.59341 -232.59341 3.8207123 0.80976172 -0.047916704 10.700292 -232.59341 0 113500 -232.59342 -232.59342 -0.49719512 -0.69282277 -0.077461322 -0.72130128 -232.59342 0 113600 -232.59343 -232.59343 0.12626062 0.74816072 -0.029311903 -0.34006697 -232.59343 0 113700 -232.59343 -232.59343 0.011287477 0.0093887404 0.014200007 0.010273684 -232.59343 0 113800 -232.59343 -232.59343 9.844666e-06 -0.00059484717 0.00081787129 -0.00019349012 -232.59343 0 113886 -232.59343 -232.59343 5.5887158e-09 1.1071514e-08 8.4071846e-09 -2.7125508e-09 -232.59343 0 Loop time of 6.20243 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.59341166 -232.593425225 -232.593425225 Force two-norm initial, final = 0.0262945 1.9909e-10 Force max component initial, final = 0.0234402 4.39908e-11 Final line search alpha, max atom move = 1 4.39908e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5897 | 5.5897 | 5.5897 | 0.0 | 90.12 Neigh | 0.043993 | 0.043993 | 0.043993 | 0.0 | 0.71 Comm | 0.18885 | 0.18885 | 0.18885 | 0.0 | 3.04 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.02 Other | | 0.3787 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27621 ave 27621 max 27621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27621 Ave neighs/atom = 238.112 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 : 113886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113886 -232.60897 -232.60897 -17.367325 22.08661 -0.69659688 -73.491989 -232.60897 0 113900 -232.60909 -232.60909 -1.7463601 -3.4710748 0.034037848 -1.8020434 -232.60909 0 114000 -232.60911 -232.60911 -0.039743799 0.67118738 0.47703778 -1.2674566 -232.60911 0 114100 -232.60911 -232.60911 -0.4743435 -0.98491625 -0.47721166 0.039097405 -232.60911 0 114200 -232.60911 -232.60911 -0.62540719 -0.51754679 -0.94935119 -0.40932359 -232.60911 0 114300 -232.60911 -232.60911 0.016550666 0.092690564 -0.018083705 -0.024954861 -232.60911 0 114400 -232.60911 -232.60911 0.0050667116 0.0010109763 -0.012275931 0.02646509 -232.60911 0 114500 -232.60911 -232.60911 -9.7609475e-06 -8.7139404e-05 -4.5632889e-05 0.00010348945 -232.60911 0 114600 -232.60911 -232.60911 1.5613961e-07 -6.6678632e-07 -1.4249267e-05 1.5384472e-05 -232.60911 0 114700 -232.60911 -232.60911 6.5177487e-09 8.7054668e-09 1.0295451e-08 5.523282e-10 -232.60911 0 114800 -232.60911 -232.60911 -1.3038415e-09 -4.8586795e-10 -1.3468375e-09 -2.0788191e-09 -232.60911 0 114890 -232.60911 -232.60911 2.1115738e-09 -1.5557979e-10 -5.4945219e-09 1.1984823e-08 -232.60911 0 Loop time of 13.5181 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.608972527 -232.609111673 -232.609111673 Force two-norm initial, final = 0.172093 2.91389e-11 Force max component initial, final = 0.160994 2.62546e-11 Final line search alpha, max atom move = 1 2.62546e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.749 | 11.749 | 11.749 | 0.0 | 86.91 Neigh | 0.18242 | 0.18242 | 0.18242 | 0.0 | 1.35 Comm | 0.33333 | 0.33333 | 0.33333 | 0.0 | 2.47 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0021501 | 0.0021501 | 0.0021501 | 0.0 | 0.02 Other | | 1.251 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27625 ave 27625 max 27625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27625 Ave neighs/atom = 238.147 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 : 114890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114890 -232.64171 -232.64171 -38.070457 40.050534 1.3044645 -155.56637 -232.64171 0 114900 -232.64214 -232.64214 58.078876 9.9141471 88.452158 75.870321 -232.64214 0 115000 -232.64227 -232.64227 -0.16255562 3.0454222 -1.3309646 -2.2021244 -232.64227 0 115100 -232.64228 -232.64228 0.20019097 0.031996594 1.358443 -0.78986667 -232.64228 0 115200 -232.64228 -232.64228 0.026497461 0.054160083 0.25878604 -0.23345374 -232.64228 0 115300 -232.64228 -232.64228 0.025889447 0.010828319 -0.025967321 0.092807343 -232.64228 0 115400 -232.64228 -232.64228 -0.00037744373 0.00057319028 0.001303353 -0.0030088745 -232.64228 0 115462 -232.64228 -232.64228 3.0594452e-06 -2.7598216e-06 9.6965517e-06 2.2416054e-06 -232.64228 0 Loop time of 7.97074 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 = -232.641706519 -232.642276015 -232.642276015 Force two-norm initial, final = 0.35964 1.66412e-07 Force max component initial, final = 0.340769 3.39995e-08 Final line search alpha, max atom move = 1 3.39995e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0095 | 7.0095 | 7.0095 | 0.0 | 87.94 Neigh | 0.20615 | 0.20615 | 0.20615 | 0.0 | 2.59 Comm | 0.2964 | 0.2964 | 0.2964 | 0.0 | 3.72 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.01 Other | | 0.4573 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 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 : 115462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115462 -232.69154 -232.69154 -51.331934 68.036592 7.7851882 -229.81758 -232.69154 0 115500 -232.69274 -232.69274 4.0783692 0.90444369 5.8228766 5.5077872 -232.69274 0 115600 -232.6928 -232.6928 3.288592 -0.30076335 16.360354 -6.1938142 -232.6928 0 115700 -232.69281 -232.69281 -0.44189453 1.131352 -2.168782 -0.28825361 -232.69281 0 115800 -232.69281 -232.69281 -0.3293317 0.36861997 -1.0126366 -0.34397846 -232.69281 0 115900 -232.69281 -232.69281 0.052895121 0.2716404 0.023660152 -0.13661518 -232.69281 0 116000 -232.69281 -232.69281 0.0018405959 0.0018477617 0.00093923046 0.0027347957 -232.69281 0 116100 -232.69281 -232.69281 0.00071573351 0.00076182596 0.0017837557 -0.00039838116 -232.69281 0 116200 -232.69281 -232.69281 1.2824687e-07 -3.8513746e-07 8.0355187e-07 -3.3673797e-08 -232.69281 0 116300 -232.69281 -232.69281 1.6662407e-08 2.3468668e-08 1.041005e-08 1.6108502e-08 -232.69281 0 116352 -232.69281 -232.69281 -1.3542834e-09 -1.8343235e-09 -1.3274057e-09 -9.0112108e-10 -232.69281 0 Loop time of 12.384 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.691538323 -232.692807084 -232.692807084 Force two-norm initial, final = 0.536706 8.21712e-12 Force max component initial, final = 0.50335 4.01652e-12 Final line search alpha, max atom move = 1 4.01652e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.721 | 10.721 | 10.721 | 0.0 | 86.57 Neigh | 0.55419 | 0.55419 | 0.55419 | 0.0 | 4.48 Comm | 0.36549 | 0.36549 | 0.36549 | 0.0 | 2.95 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.001894 | 0.001894 | 0.001894 | 0.0 | 0.02 Other | | 0.7406 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27630 ave 27630 max 27630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27630 Ave neighs/atom = 238.19 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 : 116352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116352 -232.75841 -232.75841 -73.534963 78.857747 10.43469 -309.89733 -232.75841 0 116400 -232.76056 -232.76056 -10.714075 -24.903175 -15.22371 7.9846594 -232.76056 0 116500 -232.76069 -232.76069 -2.2564016 -0.41762815 -1.9302405 -4.4213362 -232.76069 0 116600 -232.76069 -232.76069 0.48647248 0.019292048 0.883112 0.5570134 -232.76069 0 116700 -232.76069 -232.76069 -0.0066141748 0.11496271 -0.012525167 -0.12228007 -232.76069 0 116800 -232.76069 -232.76069 -0.051800035 0.036623637 -0.067009662 -0.12501408 -232.76069 0 116900 -232.76069 -232.76069 -0.0017415555 -0.012271721 0.0017079981 0.0053390559 -232.76069 0 117000 -232.76069 -232.76069 0.00031339515 0.00025666552 3.7924388e-05 0.00064559554 -232.76069 0 117100 -232.76069 -232.76069 5.359084e-05 4.5678995e-05 5.9083447e-05 5.6010077e-05 -232.76069 0 117200 -232.76069 -232.76069 4.2131202e-09 -8.848446e-09 1.5178212e-08 6.3095944e-09 -232.76069 0 117292 -232.76069 -232.76069 1.2029776e-09 2.8131841e-09 1.5270176e-09 -7.3126884e-10 -232.76069 0 Loop time of 13.0904 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.758410593 -232.760693713 -232.760693713 Force two-norm initial, final = 0.715814 7.69777e-12 Force max component initial, final = 0.678616 6.15819e-12 Final line search alpha, max atom move = 1 6.15819e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.273 | 11.273 | 11.273 | 0.0 | 86.12 Neigh | 0.52215 | 0.52215 | 0.52215 | 0.0 | 3.99 Comm | 0.42542 | 0.42542 | 0.42542 | 0.0 | 3.25 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.0019612 | 0.0019612 | 0.0019612 | 0.0 | 0.01 Other | | 0.867 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27647 ave 27647 max 27647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27647 Ave neighs/atom = 238.336 Neighbor list builds = 99 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117292 -232.84181 -232.84181 -93.533424 87.793945 12.092362 -380.48658 -232.84181 0 117300 -232.84414 -232.84414 -16.829882 -25.930188 -1.1909757 -23.368483 -232.84414 0 117400 -232.84525 -232.84525 -2.4240921 -6.3591459 0.41160807 -1.3247385 -232.84525 0 117500 -232.84529 -232.84529 -1.754197 -1.8140374 -1.6506064 -1.7979473 -232.84529 0 117600 -232.84529 -232.84529 0.06574725 0.026073761 0.085506313 0.085661675 -232.84529 0 117700 -232.84529 -232.84529 0.020067441 0.025519914 0.021109117 0.013573291 -232.84529 0 117800 -232.84529 -232.84529 0.001107854 0.0013505594 -7.9595311e-05 0.0020525981 -232.84529 0 117900 -232.84529 -232.84529 3.5960016e-06 2.8729914e-06 3.5485872e-05 -2.7570858e-05 -232.84529 0 118000 -232.84529 -232.84529 2.7245486e-08 5.9109626e-07 -4.9693701e-07 -1.2422795e-08 -232.84529 0 118100 -232.84529 -232.84529 -9.8135438e-09 -3.2887766e-08 -3.0314001e-09 6.4785347e-09 -232.84529 0 118156 -232.84529 -232.84529 -6.1623491e-09 -1.0009769e-09 1.5338083e-09 -1.9019879e-08 -232.84529 0 Loop time of 12.1273 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.841805181 -232.845287393 -232.845287393 Force two-norm initial, final = 0.874185 4.48325e-11 Force max component initial, final = 0.83298 4.16414e-11 Final line search alpha, max atom move = 1 4.16414e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.563 | 10.563 | 10.563 | 0.0 | 87.10 Neigh | 0.58578 | 0.58578 | 0.58578 | 0.0 | 4.83 Comm | 0.2798 | 0.2798 | 0.2798 | 0.0 | 2.31 Output | 0.020806 | 0.020806 | 0.020806 | 0.0 | 0.17 Modify | 0.0018048 | 0.0018048 | 0.0018048 | 0.0 | 0.01 Other | | 0.6757 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27548 ave 27548 max 27548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27548 Ave neighs/atom = 237.483 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118156 -232.94098 -232.94098 -101.85653 103.43517 22.017642 -431.02241 -232.94098 0 118200 -232.94548 -232.94548 23.870184 44.870016 22.939217 3.8013206 -232.94548 0 118300 -232.94568 -232.94568 1.9488857 5.3470638 3.3735963 -2.8740029 -232.94568 0 118400 -232.94569 -232.94569 -0.23079771 -0.50641779 0.50004007 -0.6860154 -232.94569 0 118500 -232.94569 -232.94569 -0.014975497 -0.1419802 0.17789358 -0.080839876 -232.94569 0 118600 -232.94569 -232.94569 -0.025921034 0.10413281 -0.03117822 -0.15071769 -232.94569 0 118700 -232.94569 -232.94569 -0.00041795817 -0.0016738502 0.003470846 -0.0030508703 -232.94569 0 118800 -232.94569 -232.94569 0.00097320171 0.0018948647 0.00053088124 0.00049385922 -232.94569 0 118900 -232.94569 -232.94569 7.3512827e-05 -3.5831238e-05 0.00020969894 4.6670779e-05 -232.94569 0 119000 -232.94569 -232.94569 -1.1106125e-08 -8.2517322e-08 -4.2095913e-08 9.1294859e-08 -232.94569 0 119100 -232.94569 -232.94569 -8.376891e-10 -3.4363101e-10 -5.4586202e-10 -1.6235743e-09 -232.94569 0 119119 -232.94569 -232.94569 -1.2500688e-09 -1.7617084e-09 -1.1385211e-09 -8.4997705e-10 -232.94569 0 Loop time of 13.5394 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.940979216 -232.945692762 -232.945692762 Force two-norm initial, final = 0.993873 6.05834e-12 Force max component initial, final = 0.943313 3.85367e-12 Final line search alpha, max atom move = 1 3.85367e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.757 | 11.757 | 11.757 | 0.0 | 86.83 Neigh | 0.68854 | 0.68854 | 0.68854 | 0.0 | 5.09 Comm | 0.31058 | 0.31058 | 0.31058 | 0.0 | 2.29 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.063176 | 0.063176 | 0.063176 | 0.0 | 0.47 Other | | 0.7198 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27546 ave 27546 max 27546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27546 Ave neighs/atom = 237.466 Neighbor list builds = 120 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119119 -233.05432 -233.05432 -116.60142 103.95826 26.527198 -480.28973 -233.05432 0 119200 -233.06014 -233.06014 5.1585828 2.8690206 3.626614 8.9801139 -233.06014 0 119300 -233.06031 -233.06031 -1.4670636 -2.5408583 -2.3066099 0.44627725 -233.06031 0 119400 -233.06031 -233.06031 0.043048918 0.14795953 -0.24279654 0.22398377 -233.06031 0 119500 -233.06031 -233.06031 -0.079170875 -0.073607212 -0.10820057 -0.055704839 -233.06031 0 119600 -233.06031 -233.06031 -0.029744478 -0.026740114 -0.054722712 -0.0077706081 -233.06031 0 119700 -233.06031 -233.06031 -0.02530153 -0.051909251 -0.0094962111 -0.014499127 -233.06031 0 119800 -233.06031 -233.06031 -0.0033872892 -0.00081326911 -0.0042701898 -0.0050784087 -233.06031 0 119900 -233.06031 -233.06031 3.1421209e-05 7.4246967e-05 -1.5181977e-05 3.5198637e-05 -233.06031 0 120000 -233.06031 -233.06031 2.8887704e-09 7.4422882e-09 -1.4746601e-08 1.5970623e-08 -233.06031 0 120100 -233.06031 -233.06031 2.3395991e-09 -1.2544446e-09 6.6247477e-09 1.6484941e-09 -233.06031 0 120107 -233.06031 -233.06031 -1.1339607e-09 -1.9937105e-09 -2.1382484e-09 7.3007683e-10 -233.06031 0 Loop time of 14.1148 on 1 procs for 988 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 = -233.054320109 -233.060309162 -233.060309162 Force two-norm initial, final = 1.10259 9.72722e-12 Force max component initial, final = 1.05076 4.67652e-12 Final line search alpha, max atom move = 1 4.67652e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.923 | 11.923 | 11.923 | 0.0 | 84.47 Neigh | 0.72901 | 0.72901 | 0.72901 | 0.0 | 5.16 Comm | 0.40566 | 0.40566 | 0.40566 | 0.0 | 2.87 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.0020881 | 0.0020881 | 0.0020881 | 0.0 | 0.01 Other | | 1.055 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27566 ave 27566 max 27566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27566 Ave neighs/atom = 237.638 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120107 -233.17925 -233.17925 -128.9268 100.42287 33.631733 -520.83502 -233.17925 0 120200 -233.18636 -233.18636 0.73817139 -0.091150286 1.9719063 0.33375812 -233.18636 0 120300 -233.18642 -233.18642 -0.25731415 -3.3038484 -0.71082018 3.2427261 -233.18642 0 120400 -233.18642 -233.18642 0.09131887 0.017493623 0.14805688 0.10840611 -233.18642 0 120500 -233.18642 -233.18642 -0.00027078118 0.0011058952 -0.0010118522 -0.00090638656 -233.18642 0 120600 -233.18642 -233.18642 -0.00017317324 -0.00022307105 -0.00018403366 -0.000112415 -233.18642 0 120634 -233.18642 -233.18642 -1.2818919e-05 -0.00019859232 -6.3766182e-05 0.00022390175 -233.18642 0 Loop time of 8.15551 on 1 procs for 527 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.179249532 -233.18642168 -233.18642168 Force two-norm initial, final = 1.19079 6.7288e-07 Force max component initial, final = 1.13903 4.89718e-07 Final line search alpha, max atom move = 1 4.89718e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9361 | 6.9361 | 6.9361 | 0.0 | 85.05 Neigh | 0.47291 | 0.47291 | 0.47291 | 0.0 | 5.80 Comm | 0.30123 | 0.30123 | 0.30123 | 0.0 | 3.69 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.01 Other | | 0.4439 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27576 ave 27576 max 27576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27576 Ave neighs/atom = 237.724 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120634 -233.31216 -233.31216 -129.41607 94.808592 49.230749 -532.28754 -233.31216 0 120700 -233.31963 -233.31963 2.8043462 8.6376895 12.160799 -12.38545 -233.31963 0 120800 -233.31996 -233.31996 3.7283801 0.92721282 12.495985 -2.2380571 -233.31996 0 120900 -233.31999 -233.31999 0.70229164 1.2975769 0.73324687 0.07605121 -233.31999 0 121000 -233.31999 -233.31999 -0.12864702 -0.18199005 -0.62086901 0.41691799 -233.31999 0 121100 -233.31999 -233.31999 0.016883898 0.017247738 0.013553067 0.019850889 -233.31999 0 121122 -233.31999 -233.31999 -0.0019310877 -0.0065894821 0.0074606138 -0.006664395 -233.31999 0 Loop time of 8.0151 on 1 procs for 488 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 = -233.312156374 -233.319990514 -233.319990514 Force two-norm initial, final = 1.21723 3.54218e-05 Force max component initial, final = 1.16359 1.6303e-05 Final line search alpha, max atom move = 1 1.6303e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3351 | 6.3351 | 6.3351 | 0.0 | 79.04 Neigh | 0.91702 | 0.91702 | 0.91702 | 0.0 | 11.44 Comm | 0.21467 | 0.21467 | 0.21467 | 0.0 | 2.68 Output | 0.020562 | 0.020562 | 0.020562 | 0.0 | 0.26 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.01 Other | | 0.5267 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27605 ave 27605 max 27605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27605 Ave neighs/atom = 237.974 Neighbor list builds = 182 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121122 -233.44761 -233.44761 -128.87748 76.141947 66.050552 -528.82493 -233.44761 0 121200 -233.4553 -233.4553 3.1487042 10.778132 5.1977863 -6.5298058 -233.4553 0 121300 -233.45551 -233.45551 -0.20731547 -1.967648 1.0497226 0.29597895 -233.45551 0 121400 -233.45551 -233.45551 -0.80247041 -0.92551002 -0.67019442 -0.81170679 -233.45551 0 121500 -233.45551 -233.45551 0.0016301878 -0.028380037 0.016932142 0.016338459 -233.45551 0 121600 -233.45551 -233.45551 0.00040277821 -0.002048589 0.0013417921 0.0019151315 -233.45551 0 121609 -233.45551 -233.45551 -0.0020829669 0.00076339374 -0.003524028 -0.0034882663 -233.45551 0 Loop time of 7.87245 on 1 procs for 487 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 = -233.44760992 -233.455514757 -233.455514757 Force two-norm initial, final = 1.20742 1.41315e-05 Force max component initial, final = 1.15554 7.69746e-06 Final line search alpha, max atom move = 1 7.69746e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9971 | 5.9971 | 5.9971 | 0.0 | 76.18 Neigh | 1.1133 | 1.1133 | 1.1133 | 0.0 | 14.14 Comm | 0.15871 | 0.15871 | 0.15871 | 0.0 | 2.02 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.01 Other | | 0.6022 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27609 ave 27609 max 27609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27609 Ave neighs/atom = 238.009 Neighbor list builds = 158 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121609 -233.57864 -233.57864 -125.22091 43.503483 85.545 -504.71122 -233.57864 0 121700 -233.58553 -233.58553 -33.456063 -34.681212 -35.182284 -30.504692 -233.58553 0 121800 -233.58592 -233.58592 -7.9199696 -4.4508746 -12.815295 -6.4937388 -233.58592 0 121900 -233.58594 -233.58594 -2.6459454 -0.85673378 -3.3051883 -3.7759141 -233.58594 0 122000 -233.58594 -233.58594 -0.0046683757 0.21616709 0.0024442287 -0.23261645 -233.58594 0 122100 -233.58594 -233.58594 0.015510167 -0.051538616 0.00026450038 0.097804618 -233.58594 0 122200 -233.58594 -233.58594 0.0053407608 0.0027400062 0.023920761 -0.010638485 -233.58594 0 122300 -233.58594 -233.58594 0.075959087 0.11610903 0.076485299 0.035282928 -233.58594 0 122400 -233.58594 -233.58594 -0.00077339502 -0.00064547474 -0.00077542258 -0.00089928773 -233.58594 0 122500 -233.58594 -233.58594 -4.1730461e-06 1.8982769e-05 -5.4433657e-06 -2.6058542e-05 -233.58594 0 122600 -233.58594 -233.58594 -7.1945734e-08 -3.9840184e-08 -8.9411942e-08 -8.6585076e-08 -233.58594 0 122700 -233.58594 -233.58594 -3.705098e-09 -6.9626176e-09 -1.3088901e-08 8.9362245e-09 -233.58594 0 122800 -233.58594 -233.58594 4.5900681e-09 -2.8743766e-09 4.6099281e-09 1.2034653e-08 -233.58594 0 122849 -233.58594 -233.58594 -7.5143888e-10 -1.3900018e-09 -6.0966167e-10 -2.5465316e-10 -233.58594 0 Loop time of 19.2691 on 1 procs for 1240 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 = -233.578644535 -233.585940278 -233.585940278 Force two-norm initial, final = 1.15206 3.81249e-12 Force max component initial, final = 1.10242 3.03455e-12 Final line search alpha, max atom move = 1 3.03455e-12 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.089 | 16.089 | 16.089 | 0.0 | 83.50 Neigh | 1.5323 | 1.5323 | 1.5323 | 0.0 | 7.95 Comm | 0.65288 | 0.65288 | 0.65288 | 0.0 | 3.39 Output | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.00 Modify | 0.0027189 | 0.0027189 | 0.0027189 | 0.0 | 0.01 Other | | 0.9917 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27594 ave 27594 max 27594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27594 Ave neighs/atom = 237.879 Neighbor list builds = 268 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122849 -233.69725 -233.69725 -110.88401 3.9006543 109.70476 -446.25745 -233.69725 0 122900 -233.70282 -233.70282 -10.215587 2.682505 -6.9721456 -26.357122 -233.70282 0 123000 -233.7031 -233.7031 -2.4563086 -4.2104433 -1.0470385 -2.111444 -233.7031 0 123100 -233.7031 -233.7031 -0.59067817 -0.21761474 -0.68770419 -0.86671557 -233.7031 0 123200 -233.7031 -233.7031 -0.050160843 0.00049641013 0.0093866286 -0.16036557 -233.7031 0 123300 -233.7031 -233.7031 -0.052030453 -0.048809844 -0.025767472 -0.081514043 -233.7031 0 123400 -233.7031 -233.7031 0.0010732169 0.0013246235 0.00060138951 0.0012936378 -233.7031 0 123500 -233.7031 -233.7031 1.6695186e-05 9.798887e-06 1.2374629e-05 2.7912041e-05 -233.7031 0 123600 -233.7031 -233.7031 -1.5083648e-08 -2.6237582e-07 8.9241815e-07 -6.7529327e-07 -233.7031 0 123700 -233.7031 -233.7031 2.0111213e-08 6.6751166e-09 2.8269961e-08 2.5388562e-08 -233.7031 0 123800 -233.7031 -233.7031 7.2420068e-09 -3.8121899e-09 2.2630734e-08 2.9074757e-09 -233.7031 0 123842 -233.7031 -233.7031 5.7957053e-10 -7.100305e-11 1.1971214e-09 6.1259326e-10 -233.7031 0 Loop time of 14.8656 on 1 procs for 993 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 = -233.697250719 -233.703103397 -233.703103397 Force two-norm initial, final = 1.0303 5.40351e-12 Force max component initial, final = 0.974395 2.61279e-12 Final line search alpha, max atom move = 1 2.61279e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.721 | 12.721 | 12.721 | 0.0 | 85.58 Neigh | 0.70433 | 0.70433 | 0.70433 | 0.0 | 4.74 Comm | 0.40303 | 0.40303 | 0.40303 | 0.0 | 2.71 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0021386 | 0.0021386 | 0.0021386 | 0.0 | 0.01 Other | | 1.034 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27627 ave 27627 max 27627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27627 Ave neighs/atom = 238.164 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123842 -233.79499 -233.79499 -90.223178 -43.479684 133.53866 -360.72851 -233.79499 0 123900 -233.79856 -233.79856 11.030146 3.4916327 14.975835 14.62297 -233.79856 0 124000 -233.79893 -233.79893 1.0250999 4.9770976 -1.6475502 -0.2542476 -233.79893 0 124100 -233.79893 -233.79893 -0.50033562 -0.84296993 -0.34783287 -0.31020404 -233.79893 0 124200 -233.79893 -233.79893 0.22838203 -0.76770275 0.60832158 0.84452725 -233.79893 0 124300 -233.79893 -233.79893 -0.0028102086 -0.0080919929 0.0025608931 -0.0028995259 -233.79893 0 124400 -233.79893 -233.79893 -9.7311202e-05 0.00084465122 0.00079742343 -0.0019340083 -233.79893 0 124413 -233.79893 -233.79893 1.8845033e-05 -0.00014919893 2.705239e-06 0.00020302879 -233.79893 0 Loop time of 8.71433 on 1 procs for 571 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 = -233.794991254 -233.798931582 -233.798931582 Force two-norm initial, final = 0.866411 1.29752e-06 Force max component initial, final = 0.787405 4.43257e-07 Final line search alpha, max atom move = 1 4.43257e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3177 | 7.3177 | 7.3177 | 0.0 | 83.97 Neigh | 0.53549 | 0.53549 | 0.53549 | 0.0 | 6.14 Comm | 0.2411 | 0.2411 | 0.2411 | 0.0 | 2.77 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.01 Other | | 0.6186 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27623 ave 27623 max 27623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27623 Ave neighs/atom = 238.129 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124413 -233.86508 -233.86508 -64.708712 -94.114641 154.71215 -254.72364 -233.86508 0 124500 -233.8671 -233.8671 -1.5636368 -4.4531366 3.9025152 -4.1402892 -233.8671 0 124600 -233.86711 -233.86711 -0.014311654 1.890806 -0.15325594 -1.7804851 -233.86711 0 124700 -233.86711 -233.86711 0.10882717 -0.43404528 0.6374653 0.12306151 -233.86711 0 124800 -233.86711 -233.86711 -0.0031929415 0.047253811 0.0138099 -0.070642535 -233.86711 0 124900 -233.86711 -233.86711 -0.0020543875 -0.0023580072 -0.0014240326 -0.0023811228 -233.86711 0 125000 -233.86711 -233.86711 -3.4462781e-06 -1.1011454e-06 -1.6702842e-05 7.4651535e-06 -233.86711 0 125100 -233.86711 -233.86711 -8.6886598e-09 -6.5070428e-08 -4.3506271e-08 8.2510719e-08 -233.86711 0 125200 -233.86711 -233.86711 -1.4918912e-08 -8.8697978e-09 -2.2729776e-08 -1.3157164e-08 -233.86711 0 125217 -233.86711 -233.86711 1.1428715e-09 3.0770863e-09 -4.5773452e-09 4.9288734e-09 -233.86711 0 Loop time of 11.8461 on 1 procs for 804 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 = -233.865075348 -233.867114201 -233.867114201 Force two-norm initial, final = 0.695727 1.75727e-11 Force max component initial, final = 0.555881 1.07577e-11 Final line search alpha, max atom move = 1 1.07577e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.455 | 10.455 | 10.455 | 0.0 | 88.26 Neigh | 0.39838 | 0.39838 | 0.39838 | 0.0 | 3.36 Comm | 0.2802 | 0.2802 | 0.2802 | 0.0 | 2.37 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.01 Other | | 0.7104 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27645 ave 27645 max 27645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27645 Ave neighs/atom = 238.319 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 : 125217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125217 -233.90387 -233.90387 -36.859687 -142.46123 172.28313 -140.40095 -233.90387 0 125300 -233.90458 -233.90458 -3.4782043 -7.7373428 1.9958217 -4.6930918 -233.90458 0 125400 -233.90458 -233.90458 0.017931852 -0.21099454 -0.047447456 0.31223755 -233.90458 0 125500 -233.90458 -233.90458 -0.024249304 0.099320438 -0.14626549 -0.025802857 -233.90458 0 125600 -233.90459 -233.90459 -0.24412182 -0.2194762 -0.85912227 0.34623302 -233.90459 0 125700 -233.90459 -233.90459 -0.01999554 -0.017061872 -0.035443204 -0.0074815433 -233.90459 0 125800 -233.90459 -233.90459 0.001901202 0.0017029722 0.0015887832 0.0024118505 -233.90459 0 125857 -233.90459 -233.90459 -0.00012073004 -0.0005735037 -0.00028426772 0.00049558129 -233.90459 0 Loop time of 9.35466 on 1 procs for 640 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.903869309 -233.904585171 -233.904585171 Force two-norm initial, final = 0.581159 2.83577e-06 Force max component initial, final = 0.37591 1.25153e-06 Final line search alpha, max atom move = 1 1.25153e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0371 | 8.0371 | 8.0371 | 0.0 | 85.92 Neigh | 0.40659 | 0.40659 | 0.40659 | 0.0 | 4.35 Comm | 0.23218 | 0.23218 | 0.23218 | 0.0 | 2.48 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0013499 | 0.0013499 | 0.0013499 | 0.0 | 0.01 Other | | 0.6772 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27653 ave 27653 max 27653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27653 Ave neighs/atom = 238.388 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 : 125857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125857 -233.91228 -233.91228 -7.7883118 -178.12988 183.71339 -28.948449 -233.91228 0 125900 -233.91246 -233.91246 0.57487771 0.21795383 -0.62366955 2.1303488 -233.91246 0 126000 -233.91246 -233.91246 -0.040414494 -0.046279788 -0.083230848 0.0082671528 -233.91246 0 126100 -233.91246 -233.91246 -0.038545519 -0.15530473 0.0020091061 0.037659064 -233.91246 0 126200 -233.91246 -233.91246 -0.0014997999 0.0055804363 -0.0035760054 -0.0065038305 -233.91246 0 126300 -233.91246 -233.91246 -5.9850105e-06 -6.4904564e-06 -5.4193988e-06 -6.0451764e-06 -233.91246 0 126306 -233.91246 -233.91246 -3.8238581e-07 9.3174966e-06 2.8120096e-05 -3.858475e-05 -233.91246 0 Loop time of 6.48043 on 1 procs for 449 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.912284948 -233.912464026 -233.912464026 Force two-norm initial, final = 0.562295 1.0691e-07 Force max component initial, final = 0.400815 8.41832e-08 Final line search alpha, max atom move = 1 8.41832e-08 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8692 | 5.8692 | 5.8692 | 0.0 | 90.57 Neigh | 0.15994 | 0.15994 | 0.15994 | 0.0 | 2.47 Comm | 0.11974 | 0.11974 | 0.11974 | 0.0 | 1.85 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.01 Other | | 0.3304 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27650 ave 27650 max 27650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27650 Ave neighs/atom = 238.362 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126306 -233.89099 -233.89099 21.510247 0.85091136 -17.58282 81.262651 -233.89099 0 126400 -233.89119 -233.89119 1.2820761 1.2271954 0.98798638 1.6310466 -233.89119 0 126500 -233.89119 -233.89119 0.0044342124 0.0066236274 0.032639213 -0.025960203 -233.89119 0 126600 -233.89119 -233.89119 -0.0048019436 0.050685382 0.013607803 -0.078699016 -233.89119 0 126700 -233.89119 -233.89119 -0.00067861463 -0.0045797671 0.014857668 -0.012313745 -233.89119 0 126800 -233.89119 -233.89119 -3.9669667e-05 0.00029083176 -0.00031747243 -9.2368327e-05 -233.89119 0 126814 -233.89119 -233.89119 -2.0325365e-05 -3.6879037e-05 -6.6840295e-06 -1.7413027e-05 -233.89119 0 Loop time of 7.54324 on 1 procs for 508 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 = -233.890994274 -233.891190031 -233.891190031 Force two-norm initial, final = 0.186625 1.66653e-07 Force max component initial, final = 0.177291 8.04635e-08 Final line search alpha, max atom move = 1 8.04635e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5765 | 6.5765 | 6.5765 | 0.0 | 87.18 Neigh | 0.33161 | 0.33161 | 0.33161 | 0.0 | 4.40 Comm | 0.14936 | 0.14936 | 0.14936 | 0.0 | 1.98 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.01 Other | | 0.4845 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27629 ave 27629 max 27629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27629 Ave neighs/atom = 238.181 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 : 126814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126814 -233.86972 -233.86972 21.309685 -196.17674 177.86461 82.241182 -233.86972 0 126900 -233.87006 -233.87006 1.989427 3.0660331 2.0432351 0.85901289 -233.87006 0 127000 -233.87006 -233.87006 -0.14319722 0.13771845 -0.43813472 -0.12917539 -233.87006 0 127100 -233.87006 -233.87006 0.19619748 -0.0081910121 0.32621029 0.27057317 -233.87006 0 127200 -233.87006 -233.87006 -0.025880381 -0.1276859 -0.0015394429 0.051584204 -233.87006 0 127300 -233.87006 -233.87006 0.00012004406 4.2233735e-06 -0.00013697484 0.00049288364 -233.87006 0 127400 -233.87006 -233.87006 2.6703966e-05 4.6643148e-05 1.5424668e-05 1.8044081e-05 -233.87006 0 127500 -233.87006 -233.87006 4.4506363e-07 4.8272549e-06 -2.5632441e-07 -3.2357396e-06 -233.87006 0 127600 -233.87006 -233.87006 -1.0681752e-08 -2.167033e-08 -8.7834608e-09 -1.5914651e-09 -233.87006 0 127700 -233.87006 -233.87006 -1.5500092e-08 -5.6319689e-09 -1.4910083e-08 -2.5958224e-08 -233.87006 0 127800 -233.87006 -233.87006 -1.0742756e-08 -1.7763356e-08 -1.2636576e-08 -1.8283353e-09 -233.87006 0 127900 -233.87006 -233.87006 -1.2433956e-09 -2.2405889e-09 -1.7463709e-09 2.5677303e-10 -233.87006 0 128000 -233.87006 -233.87006 -7.7183481e-11 4.8834598e-10 1.0096243e-09 -1.7295207e-09 -233.87006 0 128031 -233.87006 -233.87006 -4.8867329e-09 -9.8992858e-09 -3.2317746e-09 -1.5291383e-09 -233.87006 0 Loop time of 17.4328 on 1 procs for 1217 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 = -233.869715112 -233.870059619 -233.870059619 Force two-norm initial, final = 0.606706 2.4049e-11 Force max component initial, final = 0.42802 2.1607e-11 Final line search alpha, max atom move = 1 2.1607e-11 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.554 | 15.554 | 15.554 | 0.0 | 89.22 Neigh | 0.22419 | 0.22419 | 0.22419 | 0.0 | 1.29 Comm | 0.46307 | 0.46307 | 0.46307 | 0.0 | 2.66 Output | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.00 Modify | 0.023045 | 0.023045 | 0.023045 | 0.0 | 0.13 Other | | 1.168 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27618 ave 27618 max 27618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27618 Ave neighs/atom = 238.086 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128031 -233.83186 -233.83186 40.034216 -200.01422 172.60429 147.51259 -233.83186 0 128100 -233.83259 -233.83259 1.7468713 2.4695424 0.96116243 1.8099093 -233.83259 0 128200 -233.83261 -233.83261 0.0048306414 0.23384864 -0.88337605 0.66401934 -233.83261 0 128300 -233.83261 -233.83261 0.020383167 0.050097397 0.044208104 -0.033156 -233.83261 0 128400 -233.83261 -233.83261 -0.00024582993 -0.009633299 0.010218675 -0.0013228663 -233.83261 0 128500 -233.83261 -233.83261 -7.3256106e-06 -1.4953066e-06 -2.0915689e-05 4.341639e-07 -233.83261 0 128600 -233.83261 -233.83261 -6.3226878e-08 -8.6176041e-08 -6.9498625e-08 -3.4005967e-08 -233.83261 0 128700 -233.83261 -233.83261 2.4641369e-07 2.3876002e-07 6.8734962e-07 -1.8686857e-07 -233.83261 0 128715 -233.83261 -233.83261 -6.8829947e-09 -1.7913573e-08 -4.3816579e-09 1.646247e-09 -233.83261 0 Loop time of 10.0437 on 1 procs for 684 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 = -233.831862234 -233.832608581 -233.832608581 Force two-norm initial, final = 0.664899 4.48569e-11 Force max component initial, final = 0.436414 3.91033e-11 Final line search alpha, max atom move = 1 3.91033e-11 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.837 | 8.837 | 8.837 | 0.0 | 87.99 Neigh | 0.36196 | 0.36196 | 0.36196 | 0.0 | 3.60 Comm | 0.19168 | 0.19168 | 0.19168 | 0.0 | 1.91 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.0017185 | 0.0017185 | 0.0017185 | 0.0 | 0.02 Other | | 0.6511 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27795 ave 27795 max 27795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27795 Ave neighs/atom = 239.612 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 : 128715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128715 -233.78587 -233.78587 45.484574 -198.35113 156.01783 178.78702 -233.78587 0 128800 -233.78686 -233.78686 -2.9248932 -1.2033405 -1.9798548 -5.5914842 -233.78686 0 128900 -233.78687 -233.78687 0.50873503 0.26425188 1.1039314 0.15802184 -233.78687 0 129000 -233.78687 -233.78687 0.18361401 -0.21706472 0.11493095 0.6529758 -233.78687 0 129100 -233.78687 -233.78687 -0.031564174 0.024563869 0.12484934 -0.24410573 -233.78687 0 129200 -233.78687 -233.78687 -0.00062648876 -0.0028656191 -0.0021097383 0.0030958911 -233.78687 0 129244 -233.78687 -233.78687 -1.0756852e-07 -2.1240124e-05 5.8295856e-05 -3.7378438e-05 -233.78687 0 Loop time of 7.99968 on 1 procs for 529 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 = -233.785866958 -233.786872801 -233.786872801 Force two-norm initial, final = 0.681596 2.40993e-07 Force max component initial, final = 0.432826 1.27192e-07 Final line search alpha, max atom move = 1 1.27192e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8924 | 6.8924 | 6.8924 | 0.0 | 86.16 Neigh | 0.48959 | 0.48959 | 0.48959 | 0.0 | 6.12 Comm | 0.16059 | 0.16059 | 0.16059 | 0.0 | 2.01 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.01 Other | | 0.4557 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27800 ave 27800 max 27800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27800 Ave neighs/atom = 239.655 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129244 -233.73901 -233.73901 45.215804 -176.47958 130.71997 181.40702 -233.73901 0 129300 -233.73998 -233.73998 1.437611 8.9708645 2.067173 -6.7252044 -233.73998 0 129400 -233.74002 -233.74002 0.2312864 2.2684253 0.050149243 -1.6247153 -233.74002 0 129500 -233.74002 -233.74002 0.27280576 0.48049128 0.43245321 -0.094527217 -233.74002 0 129600 -233.74002 -233.74002 0.038050268 -0.25404827 0.024612837 0.34358624 -233.74002 0 129700 -233.74002 -233.74002 0.02015996 0.032051336 0.010145137 0.018283408 -233.74002 0 129800 -233.74002 -233.74002 0.0027129293 0.0011805527 0.0091415897 -0.0021833545 -233.74002 0 129900 -233.74002 -233.74002 2.7108773e-05 6.1075159e-05 -7.2647172e-05 9.2898333e-05 -233.74002 0 130000 -233.74002 -233.74002 8.1605483e-08 -8.1058248e-06 9.3850613e-06 -1.0344201e-06 -233.74002 0 130071 -233.74002 -233.74002 -1.9736361e-08 -1.7920642e-08 -3.1085466e-08 -1.0202976e-08 -233.74002 0 Loop time of 12.1069 on 1 procs for 827 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 = -233.739013208 -233.740016551 -233.740016551 Force two-norm initial, final = 0.62929 8.17611e-11 Force max component initial, final = 0.395895 6.78344e-11 Final line search alpha, max atom move = 1 6.78344e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.446 | 10.446 | 10.446 | 0.0 | 86.29 Neigh | 0.42926 | 0.42926 | 0.42926 | 0.0 | 3.55 Comm | 0.29209 | 0.29209 | 0.29209 | 0.0 | 2.41 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 0.01 Other | | 0.937 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27806 ave 27806 max 27806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27806 Ave neighs/atom = 239.707 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130071 -233.69695 -233.69695 41.526349 -142.96277 105.97751 161.56431 -233.69695 0 130100 -233.69767 -233.69767 -2.9429087 -6.1936636 -4.8877951 2.2527327 -233.69767 0 130200 -233.69775 -233.69775 0.1944261 -1.0081764 0.45394914 1.1375055 -233.69775 0 130300 -233.69775 -233.69775 0.032331189 0.057660922 0.0022206829 0.037111961 -233.69775 0 130400 -233.69775 -233.69775 0.077233658 0.030368665 0.14923313 0.052099183 -233.69775 0 130500 -233.69775 -233.69775 0.0044998879 0.0035889781 0.004553386 0.0053572996 -233.69775 0 130600 -233.69775 -233.69775 2.1800453e-05 0.0002048462 -8.6518537e-05 -5.2926305e-05 -233.69775 0 130700 -233.69775 -233.69775 3.7635156e-06 -2.8593035e-08 3.6294563e-06 7.6896835e-06 -233.69775 0 130799 -233.69775 -233.69775 -3.1321891e-07 -3.2318738e-07 -3.2291045e-07 -2.935589e-07 -233.69775 0 Loop time of 10.6325 on 1 procs for 728 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 = -233.696949488 -233.697747286 -233.697747286 Force two-norm initial, final = 0.531983 1.45462e-09 Force max component initial, final = 0.35263 7.05613e-10 Final line search alpha, max atom move = 1 7.05613e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3305 | 9.3305 | 9.3305 | 0.0 | 87.75 Neigh | 0.2566 | 0.2566 | 0.2566 | 0.0 | 2.41 Comm | 0.30027 | 0.30027 | 0.30027 | 0.0 | 2.82 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.042416 | 0.042416 | 0.042416 | 0.0 | 0.40 Other | | 0.7025 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27806 ave 27806 max 27806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27806 Ave neighs/atom = 239.707 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 : 130799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130799 -233.66382 -233.66382 33.275035 -107.7157 76.920089 130.62071 -233.66382 0 130800 -233.66388 -233.66388 -30.642528 -40.153303 -9.3435771 -42.430704 -233.66388 0 130900 -233.66432 -233.66432 1.2508262 1.7262402 2.0605631 -0.034324759 -233.66432 0 131000 -233.66432 -233.66432 0.06520108 0.13314106 -0.079995634 0.14245782 -233.66432 0 131100 -233.66432 -233.66432 0.031893958 -0.06215599 0.12002217 0.037815699 -233.66432 0 131172 -233.66432 -233.66432 -3.9129234e-05 0.0019972658 -0.0035809946 0.0014663411 -233.66432 0 Loop time of 5.58509 on 1 procs for 373 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 = -233.663824534 -233.664323874 -233.664323874 Force two-norm initial, final = 0.411881 1.43209e-05 Force max component initial, final = 0.285122 7.81657e-06 Final line search alpha, max atom move = 1 7.81657e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6875 | 4.6875 | 4.6875 | 0.0 | 83.93 Neigh | 0.25978 | 0.25978 | 0.25978 | 0.0 | 4.65 Comm | 0.17913 | 0.17913 | 0.17913 | 0.0 | 3.21 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.01 Other | | 0.4577 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27829 ave 27829 max 27829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27829 Ave neighs/atom = 239.905 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 : 131172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131172 -233.64238 -233.64238 21.977047 -66.192649 50.216733 81.907058 -233.64238 0 131200 -233.64257 -233.64257 0.98704723 9.2618252 7.3683497 -13.669033 -233.64257 0 131300 -233.64259 -233.64259 -0.30546674 -0.39199279 -0.39020558 -0.13420186 -233.64259 0 131400 -233.64259 -233.64259 0.037060136 0.093173706 0.042637615 -0.024630915 -233.64259 0 131500 -233.64259 -233.64259 0.058980428 0.036176347 0.080793138 0.059971798 -233.64259 0 131600 -233.64259 -233.64259 0.00077447483 0.0010297354 0.00092821148 0.00036547764 -233.64259 0 131700 -233.64259 -233.64259 3.8480448e-06 6.721135e-06 3.1660852e-06 1.6569142e-06 -233.64259 0 131800 -233.64259 -233.64259 -1.5880286e-08 -8.0872321e-08 7.1207494e-08 -3.7976032e-08 -233.64259 0 131900 -233.64259 -233.64259 -3.2531229e-10 -6.0765732e-09 -2.955834e-09 8.0564703e-09 -233.64259 0 132000 -233.64259 -233.64259 2.9595642e-09 -2.1143856e-09 1.2355606e-08 -1.362528e-09 -233.64259 0 132100 -233.64259 -233.64259 8.2143126e-10 4.6988953e-10 6.9216641e-10 1.3022378e-09 -233.64259 0 132107 -233.64259 -233.64259 1.3433488e-10 -1.27337e-10 -1.078445e-09 1.6087866e-09 -233.64259 0 Loop time of 13.5537 on 1 procs for 935 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 = -233.642379764 -233.64258832 -233.64258832 Force two-norm initial, final = 0.25874 4.49029e-12 Force max component initial, final = 0.178804 3.51188e-12 Final line search alpha, max atom move = 1 3.51188e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.977 | 11.977 | 11.977 | 0.0 | 88.37 Neigh | 0.29992 | 0.29992 | 0.29992 | 0.0 | 2.21 Comm | 0.36815 | 0.36815 | 0.36815 | 0.0 | 2.72 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.0019937 | 0.0019937 | 0.0019937 | 0.0 | 0.01 Other | | 0.9059 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27855 ave 27855 max 27855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27855 Ave neighs/atom = 240.129 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 : 132107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132107 -233.63431 -233.63431 12.155676 -20.035823 20.379116 36.123734 -233.63431 0 132200 -233.63435 -233.63435 -2.0292452 -3.4783809 -1.52797 -1.0813849 -233.63435 0 132300 -233.63435 -233.63435 -0.030758753 -0.045303955 -0.090194211 0.043221907 -233.63435 0 132400 -233.63436 -233.63436 -0.21541661 -0.17093657 -0.23351815 -0.24179512 -233.63436 0 132500 -233.63436 -233.63436 -0.0042811012 0.012360797 -0.018681621 -0.0065224793 -233.63436 0 132600 -233.63436 -233.63436 1.597363e-06 4.9608933e-06 3.7353963e-06 -3.9042005e-06 -233.63436 0 132700 -233.63436 -233.63436 1.9662917e-08 1.1287181e-07 -3.1266827e-07 2.5878521e-07 -233.63436 0 132800 -233.63436 -233.63436 3.2891036e-12 -7.0450217e-10 7.3394055e-09 -6.625036e-09 -233.63436 0 132896 -233.63436 -233.63436 -1.9482003e-09 -9.505589e-10 -4.1977035e-09 -6.9633856e-10 -233.63436 0 Loop time of 11.3645 on 1 procs for 789 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 = -233.634314818 -233.634355048 -233.634355048 Force two-norm initial, final = 0.102422 9.57235e-12 Force max component initial, final = 0.0788627 9.1642e-12 Final line search alpha, max atom move = 1 9.1642e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.06 | 10.06 | 10.06 | 0.0 | 88.52 Neigh | 0.10555 | 0.10555 | 0.10555 | 0.0 | 0.93 Comm | 0.35413 | 0.35413 | 0.35413 | 0.0 | 3.12 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0017321 | 0.0017321 | 0.0017321 | 0.0 | 0.02 Other | | 0.8432 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27865 ave 27865 max 27865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27865 Ave neighs/atom = 240.216 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 : 132896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132896 -233.64025 -233.64025 -5.185142 17.816396 -12.580185 -20.791637 -233.64025 0 132900 -233.64026 -233.64026 15.300191 22.577621 -2.264413 25.587365 -233.64026 0 133000 -233.64027 -233.64027 -0.028138612 -0.036716338 -0.002105451 -0.045594047 -233.64027 0 133100 -233.64027 -233.64027 0.0010427674 -0.0091439597 0.0086999876 0.0035722741 -233.64027 0 133200 -233.64027 -233.64027 -1.4105047e-05 -3.2587574e-06 -4.8844188e-06 -3.4171963e-05 -233.64027 0 133208 -233.64027 -233.64027 -0.0001425275 -7.6609985e-05 -0.00019799369 -0.00015297882 -233.64027 0 Loop time of 4.4813 on 1 procs for 312 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 = -233.640250883 -233.640270184 -233.640270184 Force two-norm initial, final = 0.0672461 5.88118e-07 Force max component initial, final = 0.0453922 4.3226e-07 Final line search alpha, max atom move = 1 4.3226e-07 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9037 | 3.9037 | 3.9037 | 0.0 | 87.11 Neigh | 0.072318 | 0.072318 | 0.072318 | 0.0 | 1.61 Comm | 0.11187 | 0.11187 | 0.11187 | 0.0 | 2.50 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.01 Other | | 0.3926 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 133208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133208 -233.65981 -233.65981 -18.566148 64.574578 -43.096967 -77.176054 -233.65981 0 133300 -233.65998 -233.65998 0.011329466 0.20189308 0.11755074 -0.28545542 -233.65998 0 133400 -233.65998 -233.65998 0.04407926 0.13868961 0.093651178 -0.10010301 -233.65998 0 133500 -233.65998 -233.65998 0.10882088 0.10529774 0.060065698 0.1610992 -233.65998 0 133600 -233.65998 -233.65998 0.00035878442 -0.0071673536 0.0092614956 -0.0010177887 -233.65998 0 133700 -233.65998 -233.65998 8.3674231e-06 0.00011205987 -0.00010558138 1.8623781e-05 -233.65998 0 133800 -233.65998 -233.65998 2.5165122e-08 2.7409152e-08 2.0829361e-08 2.7256851e-08 -233.65998 0 133900 -233.65998 -233.65998 4.9642128e-09 1.0470012e-08 1.3805936e-10 4.2845667e-09 -233.65998 0 134000 -233.65998 -233.65998 -8.1380391e-10 -4.582333e-10 -1.617149e-09 -3.6602939e-10 -233.65998 0 134100 -233.65998 -233.65998 -1.1705978e-09 1.3651706e-09 -2.2103298e-09 -2.6666341e-09 -233.65998 0 134122 -233.65998 -233.65998 3.1125819e-10 -1.753221e-10 1.0803347e-09 2.876202e-11 -233.65998 0 Loop time of 13.292 on 1 procs for 914 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 = -233.659808844 -233.65998443 -233.65998443 Force two-norm initial, final = 0.242326 2.65234e-12 Force max component initial, final = 0.168488 2.35857e-12 Final line search alpha, max atom move = 1 2.35857e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.852 | 11.852 | 11.852 | 0.0 | 89.16 Neigh | 0.22418 | 0.22418 | 0.22418 | 0.0 | 1.69 Comm | 0.25156 | 0.25156 | 0.25156 | 0.0 | 1.89 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.00 Modify | 0.043234 | 0.043234 | 0.043234 | 0.0 | 0.33 Other | | 0.921 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 134122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134122 -233.69132 -233.69132 -32.363363 94.47882 -70.284903 -121.28401 -233.69132 0 134200 -233.69176 -233.69176 -1.6391639 -3.1109041 -0.42998844 -1.376599 -233.69176 0 134300 -233.69177 -233.69177 -0.54775144 -1.6681496 0.04914699 -0.02425175 -233.69177 0 134400 -233.69177 -233.69177 -0.58280939 -1.3704755 -0.52555484 0.14760216 -233.69177 0 134500 -233.69177 -233.69177 0.010078216 0.11071795 -0.095293983 0.01481068 -233.69177 0 134600 -233.69177 -233.69177 -0.0004930689 -0.036738583 0.026911181 0.0083481952 -233.69177 0 134700 -233.69177 -233.69177 -0.00039999574 -0.0002623646 -0.00034132931 -0.0005962933 -233.69177 0 134800 -233.69177 -233.69177 8.8205368e-05 -0.00014793092 3.1600277e-05 0.00038094675 -233.69177 0 134851 -233.69177 -233.69177 -3.8608405e-08 -1.5617566e-06 1.4609809e-06 -1.5049471e-08 -233.69177 0 Loop time of 10.6792 on 1 procs for 729 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 = -233.691319821 -233.691769706 -233.691769706 Force two-norm initial, final = 0.374566 1.88531e-08 Force max component initial, final = 0.26477 3.9815e-09 Final line search alpha, max atom move = 1 3.9815e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5416 | 9.5416 | 9.5416 | 0.0 | 89.35 Neigh | 0.23208 | 0.23208 | 0.23208 | 0.0 | 2.17 Comm | 0.18455 | 0.18455 | 0.18455 | 0.0 | 1.73 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.01 Other | | 0.7191 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27873 ave 27873 max 27873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27873 Ave neighs/atom = 240.284 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 : 134851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134851 -233.73217 -233.73217 -41.43409 129.72064 -97.50297 -156.51994 -233.73217 0 134900 -233.73285 -233.73285 0.069037379 0.79896293 5.1430394 -5.7348902 -233.73285 0 135000 -233.73291 -233.73291 -1.1020729 -1.2926155 -2.4268653 0.41326223 -233.73291 0 135100 -233.73291 -233.73291 -0.1181875 -0.59400828 -0.46949543 0.7089412 -233.73291 0 135200 -233.73291 -233.73291 -0.020660363 -0.018304964 -0.021868643 -0.021807483 -233.73291 0 135300 -233.73291 -233.73291 0.00023098182 0.00015688622 0.00060985058 -7.3791339e-05 -233.73291 0 135400 -233.73291 -233.73291 0.0004734427 0.00052067554 0.00060164988 0.00029800268 -233.73291 0 135500 -233.73291 -233.73291 0.00018780636 -1.787251e-05 -0.0005421589 0.0011234505 -233.73291 0 135600 -233.73291 -233.73291 -1.0661922e-05 -5.9055003e-05 -7.4136137e-05 0.00010120538 -233.73291 0 135700 -233.73291 -233.73291 -1.3209808e-07 -2.1185472e-07 -3.6526651e-09 -1.8078685e-07 -233.73291 0 135755 -233.73291 -233.73291 9.941345e-09 5.1208277e-08 -4.1224304e-08 1.9840062e-08 -233.73291 0 Loop time of 13.6714 on 1 procs for 904 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 = -233.732167308 -233.73290953 -233.73290953 Force two-norm initial, final = 0.499073 1.50918e-10 Force max component initial, final = 0.341662 1.11746e-10 Final line search alpha, max atom move = 1 1.11746e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.735 | 11.735 | 11.735 | 0.0 | 85.84 Neigh | 0.72339 | 0.72339 | 0.72339 | 0.0 | 5.29 Comm | 0.40767 | 0.40767 | 0.40767 | 0.0 | 2.98 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.0019996 | 0.0019996 | 0.0019996 | 0.0 | 0.01 Other | | 0.8031 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27883 ave 27883 max 27883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27883 Ave neighs/atom = 240.371 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 : 135755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135755 -233.77842 -233.77842 -46.303992 159.61761 -122.58225 -175.94734 -233.77842 0 135800 -233.77934 -233.77934 2.9365311 3.1267405 2.0179668 3.664886 -233.77934 0 135900 -233.77938 -233.77938 -1.5195138 -0.031352565 -3.3413797 -1.1858091 -233.77938 0 136000 -233.77939 -233.77939 0.11888531 0.17700559 0.11290742 0.066742931 -233.77939 0 136100 -233.77939 -233.77939 0.011640307 0.067260878 0.021844419 -0.054184377 -233.77939 0 136157 -233.77939 -233.77939 -2.3341152e-05 -0.00018816096 0.00016740626 -4.9268754e-05 -233.77939 0 Loop time of 6.26297 on 1 procs for 402 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 = -233.778421251 -233.779386669 -233.779386669 Force two-norm initial, final = 0.590915 2.03798e-06 Force max component initial, final = 0.384028 4.81638e-07 Final line search alpha, max atom move = 1 4.81638e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9358 | 4.9358 | 4.9358 | 0.0 | 78.81 Neigh | 0.5426 | 0.5426 | 0.5426 | 0.0 | 8.66 Comm | 0.14731 | 0.14731 | 0.14731 | 0.0 | 2.35 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.021277 | 0.021277 | 0.021277 | 0.0 | 0.34 Other | | 0.6158 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27913 ave 27913 max 27913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27913 Ave neighs/atom = 240.629 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 : 136157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136157 -233.82486 -233.82486 -46.78947 185.18234 -145.39619 -180.15457 -233.82486 0 136200 -233.82582 -233.82582 -28.754194 -9.7249699 -53.475235 -23.062377 -233.82582 0 136300 -233.82588 -233.82588 -0.078234939 -0.14287431 -0.34902831 0.2571978 -233.82588 0 136400 -233.82588 -233.82588 -0.51882365 -0.1413703 -0.4533821 -0.96171855 -233.82588 0 136500 -233.82588 -233.82588 0.11352549 0.097868175 -0.11704031 0.35974861 -233.82588 0 136600 -233.82588 -233.82588 -0.015595275 0.00096936297 -0.028659429 -0.019095759 -233.82588 0 136700 -233.82588 -233.82588 -0.00030948679 -0.00030710246 -0.00044231036 -0.00017904754 -233.82588 0 136800 -233.82588 -233.82588 -5.100515e-05 -9.9479254e-05 -8.8854144e-06 -4.4650782e-05 -233.82588 0 136900 -233.82588 -233.82588 4.5169826e-09 -4.7777212e-07 2.9452633e-07 1.9679674e-07 -233.82588 0 137000 -233.82588 -233.82588 3.4657041e-09 3.3266766e-09 2.105574e-09 4.9648616e-09 -233.82588 0 137100 -233.82588 -233.82588 -1.6364003e-10 -2.4868969e-10 -5.1970591e-11 -1.9025981e-10 -233.82588 0 137116 -233.82588 -233.82588 -1.7309428e-09 -2.124181e-09 -1.8497043e-09 -1.2189433e-09 -233.82588 0 Loop time of 14.3772 on 1 procs for 959 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.824860255 -233.825876267 -233.825876267 Force two-norm initial, final = 0.653719 6.99987e-12 Force max component initial, final = 0.404138 4.63375e-12 Final line search alpha, max atom move = 1 4.63375e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.71 | 12.71 | 12.71 | 0.0 | 88.41 Neigh | 0.4414 | 0.4414 | 0.4414 | 0.0 | 3.07 Comm | 0.28769 | 0.28769 | 0.28769 | 0.0 | 2.00 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.0020745 | 0.0020745 | 0.0020745 | 0.0 | 0.01 Other | | 0.9354 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27952 ave 27952 max 27952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27952 Ave neighs/atom = 240.966 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 : 137116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137116 -233.86464 -233.86464 -41.380258 192.90857 -162.93599 -154.11336 -233.86464 0 137200 -233.86543 -233.86543 0.079618589 4.50889 8.8144122 -13.084446 -233.86543 0 137300 -233.86544 -233.86544 1.0732898 0.6815048 2.7301172 -0.19175244 -233.86544 0 137400 -233.86544 -233.86544 -0.07833359 -0.065712694 -0.08698729 -0.082300785 -233.86544 0 137492 -233.86544 -233.86544 -0.00013142432 -0.0023173852 0.0015644225 0.00035868977 -233.86544 0 Loop time of 5.80317 on 1 procs for 376 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 = -233.864637385 -233.86543808 -233.86543808 Force two-norm initial, final = 0.650515 6.64185e-06 Force max component initial, final = 0.42095 5.05455e-06 Final line search alpha, max atom move = 1 5.05455e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7625 | 4.7625 | 4.7625 | 0.0 | 82.07 Neigh | 0.42179 | 0.42179 | 0.42179 | 0.0 | 7.27 Comm | 0.13979 | 0.13979 | 0.13979 | 0.0 | 2.41 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.021263 | 0.021263 | 0.021263 | 0.0 | 0.37 Other | | 0.4577 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27744 ave 27744 max 27744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27744 Ave neighs/atom = 239.172 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 : 137492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137492 -233.88983 -233.88983 -24.140451 195.40675 -174.31057 -93.517535 -233.88983 0 137500 -233.89014 -233.89014 -3.0250618 -4.8464529 -3.1220735 -1.1066589 -233.89014 0 137600 -233.89024 -233.89024 0.28801681 0.14709893 1.0022121 -0.28526059 -233.89024 0 137700 -233.89024 -233.89024 0.095253281 -0.35174081 0.74037219 -0.10287154 -233.89024 0 137800 -233.89024 -233.89024 -0.025159684 0.0023635381 -0.043241986 -0.034600604 -233.89024 0 137900 -233.89024 -233.89024 -6.4015686e-06 2.3286332e-05 1.8379822e-05 -6.087086e-05 -233.89024 0 138000 -233.89024 -233.89024 -2.8620659e-08 -2.3134319e-07 -2.1442991e-07 3.5991112e-07 -233.89024 0 138100 -233.89024 -233.89024 -3.4540694e-09 -1.3549016e-08 2.9423442e-09 2.4446371e-10 -233.89024 0 138200 -233.89024 -233.89024 4.6481247e-08 6.2834214e-08 2.8414405e-08 4.8195121e-08 -233.89024 0 138299 -233.89024 -233.89024 -1.7284031e-10 1.0676694e-09 4.1900384e-10 -2.0051942e-09 -233.89024 0 Loop time of 11.9341 on 1 procs for 807 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.889829556 -233.890237868 -233.890237868 Force two-norm initial, final = 0.608873 5.3397e-12 Force max component initial, final = 0.426359 4.37537e-12 Final line search alpha, max atom move = 1 4.37537e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.89 | 10.89 | 10.89 | 0.0 | 91.26 Neigh | 0.25634 | 0.25634 | 0.25634 | 0.0 | 2.15 Comm | 0.21935 | 0.21935 | 0.21935 | 0.0 | 1.84 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.042482 | 0.042482 | 0.042482 | 0.0 | 0.36 Other | | 0.5251 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27776 ave 27776 max 27776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27776 Ave neighs/atom = 239.448 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 : 138299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138299 -233.89244 -233.89244 0.63752702 182.59306 -177.04236 -3.6381195 -233.89244 0 138300 -233.89257 -233.89257 -0.91730391 5.6914505 -7.8123384 -0.63102379 -233.89257 0 138400 -233.8926 -233.8926 2.7464811 5.5047878 1.8283803 0.90627524 -233.8926 0 138500 -233.8926 -233.8926 0.21642685 -0.13058231 0.54915674 0.23070611 -233.8926 0 138600 -233.8926 -233.8926 -0.033701059 0.0081561582 -0.27622854 0.16696921 -233.8926 0 138700 -233.8926 -233.8926 -0.010951978 0.0075902162 -0.01428449 -0.026161659 -233.8926 0 138800 -233.8926 -233.8926 -0.00018910515 0.0037483233 0.0076476016 -0.01196324 -233.8926 0 138900 -233.8926 -233.8926 -1.1320686e-05 -1.0938858e-05 -1.371609e-05 -9.3071102e-06 -233.8926 0 138960 -233.8926 -233.8926 1.3934475e-08 8.8987068e-07 -1.3084769e-06 4.6040968e-07 -233.8926 0 Loop time of 9.48249 on 1 procs for 661 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 = -233.892444998 -233.892599891 -233.892599891 Force two-norm initial, final = 0.555184 5.44611e-09 Force max component initial, final = 0.398377 2.85572e-09 Final line search alpha, max atom move = 1 2.85572e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5823 | 8.5823 | 8.5823 | 0.0 | 90.51 Neigh | 0.03343 | 0.03343 | 0.03343 | 0.0 | 0.35 Comm | 0.096717 | 0.096717 | 0.096717 | 0.0 | 1.02 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 0.01 Other | | 0.7684 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27757 ave 27757 max 27757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27757 Ave neighs/atom = 239.284 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 : 138960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138960 -233.86626 -233.86626 26.288891 152.19726 -172.94321 99.61262 -233.86626 0 139000 -233.86664 -233.86664 -0.10720512 -1.0324123 -0.91340455 1.6242015 -233.86664 0 139100 -233.86668 -233.86668 -0.91092069 -5.0609364 2.7553017 -0.42712737 -233.86668 0 139200 -233.86668 -233.86668 0.32865938 0.55410196 -0.1080563 0.53993249 -233.86668 0 139300 -233.86668 -233.86668 -0.48755595 -0.37123001 -0.71672784 -0.37471001 -233.86668 0 139400 -233.86668 -233.86668 -0.041228998 -0.10052098 -0.050748942 0.027582927 -233.86668 0 139500 -233.86668 -233.86668 -0.0044415118 -0.0069087653 -0.0060735712 -0.00034219871 -233.86668 0 139600 -233.86668 -233.86668 -0.00040538656 0.0021503852 -0.00255267 -0.00081387483 -233.86668 0 139602 -233.86668 -233.86668 -0.00053926101 -0.0011959133 -0.00078577528 0.00036390556 -233.86668 0 Loop time of 9.48971 on 1 procs for 642 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 = -233.866258249 -233.86667736 -233.86667736 Force two-norm initial, final = 0.550548 3.63541e-06 Force max component initial, final = 0.377324 2.60872e-06 Final line search alpha, max atom move = 1 2.60872e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.175 | 8.175 | 8.175 | 0.0 | 86.15 Neigh | 0.34872 | 0.34872 | 0.34872 | 0.0 | 3.67 Comm | 0.17525 | 0.17525 | 0.17525 | 0.0 | 1.85 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.02178 | 0.02178 | 0.02178 | 0.0 | 0.23 Other | | 0.7687 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27770 ave 27770 max 27770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27770 Ave neighs/atom = 239.397 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 : 139602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139602 -233.80839 -233.80839 59.601949 111.20198 -160.74158 228.34544 -233.80839 0 139700 -233.80991 -233.80991 6.2338725 10.527095 -3.0554241 11.229946 -233.80991 0 139800 -233.80992 -233.80992 0.072777976 0.18840338 0.075513251 -0.045582706 -233.80992 0 139900 -233.80992 -233.80992 0.16833042 -0.11111575 0.61184844 0.0042585591 -233.80992 0 140000 -233.80992 -233.80992 -0.016977747 -0.062370168 -0.00055414809 0.011991077 -233.80992 0 140100 -233.80992 -233.80992 -0.10217041 -0.013514711 -0.16112235 -0.13187416 -233.80992 0 140200 -233.80992 -233.80992 -0.00071103986 -0.0018723397 0.002235367 -0.0024961469 -233.80992 0 140300 -233.80992 -233.80992 0.007946757 0.030619274 -0.00074310488 -0.0060358982 -233.80992 0 140400 -233.80992 -233.80992 -1.8997414e-05 0.0003377648 -0.00026512417 -0.00012963287 -233.80992 0 140408 -233.80992 -233.80992 -2.0933391e-06 2.1429724e-05 3.4535907e-05 -6.2245648e-05 -233.80992 0 Loop time of 11.4177 on 1 procs for 806 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 = -233.80839407 -233.809923877 -233.809923877 Force two-norm initial, final = 0.66704 1.79453e-07 Force max component initial, final = 0.49823 1.35799e-07 Final line search alpha, max atom move = 1 1.35799e-07 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9885 | 9.9885 | 9.9885 | 0.0 | 87.48 Neigh | 0.38517 | 0.38517 | 0.38517 | 0.0 | 3.37 Comm | 0.33497 | 0.33497 | 0.33497 | 0.0 | 2.93 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.022125 | 0.022125 | 0.022125 | 0.0 | 0.19 Other | | 0.6865 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27753 ave 27753 max 27753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27753 Ave neighs/atom = 239.25 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 : 140408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140408 -233.72071 -233.72071 87.880775 59.373198 -141.52896 345.79809 -233.72071 0 140500 -233.72401 -233.72401 3.9991875 -10.226861 14.059461 8.1649626 -233.72401 0 140600 -233.72405 -233.72405 -0.88517264 -2.9021418 2.5914731 -2.3448492 -233.72405 0 140700 -233.72406 -233.72406 -0.02909896 -0.041324455 -0.013669192 -0.032303233 -233.72406 0 140800 -233.72406 -233.72406 0.0036860045 0.0050134941 0.0051427944 0.00090172516 -233.72406 0 140900 -233.72406 -233.72406 8.2729875e-06 -9.9863393e-06 4.0744604e-06 3.0730841e-05 -233.72406 0 141000 -233.72406 -233.72406 -4.8860566e-06 -1.9560212e-06 -8.7842563e-06 -3.9178923e-06 -233.72406 0 141100 -233.72406 -233.72406 -2.9159009e-08 5.9483441e-08 -9.530717e-08 -5.1653297e-08 -233.72406 0 141200 -233.72406 -233.72406 3.2849693e-09 -1.6866453e-08 1.9115087e-08 7.6062732e-09 -233.72406 0 141300 -233.72406 -233.72406 1.5501205e-08 7.0562416e-10 1.0265984e-08 3.5532005e-08 -233.72406 0 141385 -233.72406 -233.72406 2.2809791e-09 2.1624896e-09 3.1134418e-09 1.567006e-09 -233.72406 0 Loop time of 13.4759 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.720706114 -233.724056044 -233.724056044 Force two-norm initial, final = 0.846242 1.1089e-11 Force max component initial, final = 0.754607 6.797e-12 Final line search alpha, max atom move = 1 6.797e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.48 | 11.48 | 11.48 | 0.0 | 85.19 Neigh | 0.70995 | 0.70995 | 0.70995 | 0.0 | 5.27 Comm | 0.38904 | 0.38904 | 0.38904 | 0.0 | 2.89 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.050974 | 0.050974 | 0.050974 | 0.0 | 0.38 Other | | 0.8451 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27743 ave 27743 max 27743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27743 Ave neighs/atom = 239.164 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141385 -233.60906 -233.60906 115.06989 8.7428932 -116.7902 453.25698 -233.60906 0 141400 -233.61359 -233.61359 -17.049797 -41.573968 57.158657 -66.73408 -233.61359 0 141500 -233.61447 -233.61447 -7.9809843 13.965492 -35.333398 -2.5750468 -233.61447 0 141600 -233.61453 -233.61453 0.38632999 -0.61557821 0.82157451 0.95299367 -233.61453 0 141700 -233.61454 -233.61454 0.26588857 0.83202563 -0.23781365 0.20345373 -233.61454 0 141800 -233.61454 -233.61454 0.073843049 0.011095639 0.069302711 0.1411308 -233.61454 0 141900 -233.61454 -233.61454 0.14259471 0.070526987 0.27377766 0.083479491 -233.61454 0 142000 -233.61454 -233.61454 -0.0028672509 0.01981154 -0.014262274 -0.014151018 -233.61454 0 142100 -233.61454 -233.61454 1.802716e-08 8.4599557e-06 -4.0812303e-05 3.2406429e-05 -233.61454 0 142200 -233.61454 -233.61454 -1.0634054e-06 -5.2892743e-07 2.7424254e-08 -2.6887131e-06 -233.61454 0 142300 -233.61454 -233.61454 -3.8704886e-08 -2.4477582e-07 4.3490371e-07 -3.0624255e-07 -233.61454 0 142308 -233.61454 -233.61454 -3.5447121e-07 -1.0683943e-06 4.5159179e-07 -4.4661114e-07 -233.61454 0 Loop time of 13.1444 on 1 procs for 923 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.609061137 -233.614536802 -233.614536802 Force two-norm initial, final = 1.04973 2.76582e-09 Force max component initial, final = 0.989314 2.3328e-09 Final line search alpha, max atom move = 1 2.3328e-09 Iterations, force evaluations = 923 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.996 | 10.996 | 10.996 | 0.0 | 83.65 Neigh | 0.66629 | 0.66629 | 0.66629 | 0.0 | 5.07 Comm | 0.32209 | 0.32209 | 0.32209 | 0.0 | 2.45 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.0019276 | 0.0019276 | 0.0019276 | 0.0 | 0.01 Other | | 1.158 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27708 ave 27708 max 27708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27708 Ave neighs/atom = 238.862 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142308 -233.48192 -233.48192 133.88746 -37.608127 -93.449276 532.71977 -233.48192 0 142400 -233.48909 -233.48909 -8.96633 42.328945 -49.32416 -19.903776 -233.48909 0 142500 -233.48918 -233.48918 0.17784888 0.28476436 0.16047191 0.088310366 -233.48918 0 142600 -233.48918 -233.48918 -0.070799931 0.053302174 -0.19943324 -0.066268728 -233.48918 0 142700 -233.48918 -233.48918 0.01064767 -0.00042539057 0.034523736 -0.0021553357 -233.48918 0 142800 -233.48918 -233.48918 0.021381782 0.022003378 0.020262751 0.021879217 -233.48918 0 142900 -233.48918 -233.48918 1.1290923e-05 1.1005402e-05 1.1685971e-05 1.1181396e-05 -233.48918 0 143000 -233.48918 -233.48918 3.0112392e-08 1.0027905e-07 1.8005807e-08 -2.7947678e-08 -233.48918 0 143100 -233.48918 -233.48918 3.2633519e-09 1.5487049e-08 -4.607846e-09 -1.0891475e-09 -233.48918 0 143132 -233.48918 -233.48918 5.1393945e-09 7.5705012e-09 5.1009491e-09 2.7467333e-09 -233.48918 0 Loop time of 11.8172 on 1 procs for 824 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 = -233.481922038 -233.489179939 -233.489179939 Force two-norm initial, final = 1.21617 2.10629e-11 Force max component initial, final = 1.16309 1.65368e-11 Final line search alpha, max atom move = 1 1.65368e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.062 | 10.062 | 10.062 | 0.0 | 85.15 Neigh | 0.56622 | 0.56622 | 0.56622 | 0.0 | 4.79 Comm | 0.41216 | 0.41216 | 0.41216 | 0.0 | 3.49 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0018003 | 0.0018003 | 0.0018003 | 0.0 | 0.02 Other | | 0.7747 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 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 : 143132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143132 -233.34801 -233.34801 144.12254 -74.526407 -72.007908 578.90194 -233.34801 0 143200 -233.35614 -233.35614 -5.2196385 -14.56994 -7.2457222 6.1567467 -233.35614 0 143300 -233.35627 -233.35627 -0.46942769 -0.41254551 -2.9056037 1.9098661 -233.35627 0 143400 -233.35627 -233.35627 -0.79282125 0.72170317 -1.9653428 -1.1348242 -233.35627 0 143500 -233.35627 -233.35627 0.063611482 0.15864832 -0.022906631 0.055092755 -233.35627 0 143600 -233.35627 -233.35627 0.092155945 0.084480869 0.083156769 0.1088302 -233.35627 0 143700 -233.35627 -233.35627 0.11448154 -0.074984159 0.15194151 0.26648727 -233.35627 0 143800 -233.35627 -233.35627 0.020322948 0.046515192 0.007080751 0.0073728996 -233.35627 0 143900 -233.35627 -233.35627 0.058332226 0.054874341 0.098242742 0.021879595 -233.35627 0 144000 -233.35627 -233.35627 0.0025234749 -0.00090372483 0.0049184446 0.0035557049 -233.35627 0 144100 -233.35627 -233.35627 5.0412237e-05 -8.8969237e-05 -0.00016525311 0.00040545906 -233.35627 0 144200 -233.35627 -233.35627 -3.8622277e-08 -5.1403882e-08 -3.8346336e-08 -2.6116611e-08 -233.35627 0 144297 -233.35627 -233.35627 1.0555451e-09 2.7709401e-08 2.8619276e-08 -5.3162042e-08 -233.35627 0 Loop time of 17.4559 on 1 procs for 1165 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 = -233.348007543 -233.356274097 -233.356274097 Force two-norm initial, final = 1.31889 1.4796e-10 Force max component initial, final = 1.26435 1.16087e-10 Final line search alpha, max atom move = 1 1.16087e-10 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.152 | 15.152 | 15.152 | 0.0 | 86.80 Neigh | 0.80052 | 0.80052 | 0.80052 | 0.0 | 4.59 Comm | 0.43937 | 0.43937 | 0.43937 | 0.0 | 2.52 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.00 Modify | 0.043373 | 0.043373 | 0.043373 | 0.0 | 0.25 Other | | 1.02 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 138 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144297 -233.21495 -233.21495 145.18999 -101.79148 -53.13795 590.4994 -233.21495 0 144300 -233.21684 -233.21684 103.26907 -17.506676 -349.30383 676.61771 -233.21684 0 144400 -233.22331 -233.22331 -0.94695398 -0.29141852 -2.485096 -0.06434737 -233.22331 0 144500 -233.22332 -233.22332 3.19876 4.919283 4.3276879 0.34930896 -233.22332 0 144600 -233.22332 -233.22332 1.3193923 2.2653706 1.6670656 0.025740576 -233.22332 0 144700 -233.22332 -233.22332 0.033540708 0.042824404 0.032059347 0.025738372 -233.22332 0 144800 -233.22332 -233.22332 0.0056900982 0.0019771458 0.0069729231 0.0081202257 -233.22332 0 144900 -233.22332 -233.22332 6.5878525e-05 0.00012654676 5.7105973e-05 1.3982844e-05 -233.22332 0 145000 -233.22332 -233.22332 1.2330612e-07 9.656885e-07 7.8992228e-08 -6.7476239e-07 -233.22332 0 145086 -233.22332 -233.22332 -7.0162926e-08 -2.1435268e-08 -1.1994165e-07 -6.9111862e-08 -233.22332 0 Loop time of 11.8565 on 1 procs for 789 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 = -233.214952112 -233.223318416 -233.223318416 Force two-norm initial, final = 1.34862 3.06857e-10 Force max component initial, final = 1.29018 2.62155e-10 Final line search alpha, max atom move = 1 2.62155e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.329 | 10.329 | 10.329 | 0.0 | 87.11 Neigh | 0.501 | 0.501 | 0.501 | 0.0 | 4.23 Comm | 0.30948 | 0.30948 | 0.30948 | 0.0 | 2.61 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0018983 | 0.0018983 | 0.0018983 | 0.0 | 0.02 Other | | 0.715 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 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 : 145086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145086 -233.08868 -233.08868 138.28242 -119.36928 -38.728672 572.94523 -233.08868 0 145100 -233.09494 -233.09494 -148.24697 -79.401039 -87.847703 -277.49216 -233.09494 0 145200 -233.09634 -233.09634 3.5797687 1.4320841 5.749832 3.5573899 -233.09634 0 145300 -233.0964 -233.0964 0.51518624 0.51492575 0.49357436 0.53705861 -233.0964 0 145400 -233.0964 -233.0964 0.27055365 0.57417428 -0.11893474 0.3564214 -233.0964 0 145500 -233.0964 -233.0964 -8.9722896e-05 0.0025222573 0.0024590059 -0.0052504319 -233.0964 0 145600 -233.0964 -233.0964 -0.0003005884 -0.00062057934 -0.0004695108 0.00018832494 -233.0964 0 145700 -233.0964 -233.0964 2.9731125e-05 -1.1292825e-05 -0.00024501803 0.00034550423 -233.0964 0 145800 -233.0964 -233.0964 5.3430425e-08 6.3554127e-07 2.9449372e-06 -3.4201872e-06 -233.0964 0 145900 -233.0964 -233.0964 -2.024367e-09 -1.1918404e-09 -2.0814686e-09 -2.7997921e-09 -233.0964 0 145988 -233.0964 -233.0964 1.1338581e-10 -1.4776604e-09 1.3304267e-09 4.8739113e-10 -233.0964 0 Loop time of 13.6708 on 1 procs for 902 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.088675738 -233.096402443 -233.096402443 Force two-norm initial, final = 1.31444 7.0592e-12 Force max component initial, final = 1.25233 3.2318e-12 Final line search alpha, max atom move = 1 3.2318e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.684 | 11.684 | 11.684 | 0.0 | 85.47 Neigh | 0.80185 | 0.80185 | 0.80185 | 0.0 | 5.87 Comm | 0.39663 | 0.39663 | 0.39663 | 0.0 | 2.90 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.0020244 | 0.0020244 | 0.0020244 | 0.0 | 0.01 Other | | 0.7859 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27636 ave 27636 max 27636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27636 Ave neighs/atom = 238.241 Neighbor list builds = 134 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145988 -232.97333 -232.97333 127.77327 -122.31016 -29.714133 535.34411 -232.97333 0 146000 -232.97859 -232.97859 -8.8385483 -27.781649 -1.7161569 2.9821611 -232.97859 0 146100 -232.97998 -232.97998 -16.728346 -23.15346 -11.799358 -15.232221 -232.97998 0 146200 -232.98001 -232.98001 -0.8010716 -3.9884719 1.5289316 0.056325481 -232.98001 0 146300 -232.98001 -232.98001 0.35039452 0.3626906 -0.66309969 1.3515926 -232.98001 0 146400 -232.98001 -232.98001 -0.27439057 -1.0107118 -0.52301652 0.7105566 -232.98001 0 146500 -232.98001 -232.98001 -0.014257236 0.016665059 -0.032303685 -0.027133083 -232.98001 0 146600 -232.98001 -232.98001 -0.015462606 -0.023922393 -0.0026368416 -0.019828585 -232.98001 0 146700 -232.98001 -232.98001 0.00058632412 -0.0039283687 -0.0038171836 0.0095045247 -232.98001 0 146800 -232.98001 -232.98001 1.6179845e-06 2.3937984e-05 9.7092185e-06 -2.8793249e-05 -232.98001 0 146848 -232.98001 -232.98001 2.5390034e-08 -9.997973e-07 4.9377787e-07 5.8218954e-07 -232.98001 0 Loop time of 13.0272 on 1 procs for 860 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 = -232.973330323 -232.980013024 -232.980013024 Force two-norm initial, final = 1.2319 3.8944e-09 Force max component initial, final = 1.17062 2.18748e-09 Final line search alpha, max atom move = 1 2.18748e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.083 | 11.083 | 11.083 | 0.0 | 85.07 Neigh | 0.68426 | 0.68426 | 0.68426 | 0.0 | 5.25 Comm | 0.37244 | 0.37244 | 0.37244 | 0.0 | 2.86 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0018775 | 0.0018775 | 0.0018775 | 0.0 | 0.01 Other | | 0.8856 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27612 ave 27612 max 27612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27612 Ave neighs/atom = 238.034 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146848 -232.87196 -232.87196 116.57848 -112.30586 -18.979456 481.02076 -232.87196 0 146900 -232.87702 -232.87702 -2.9908265 4.940193 -2.9827391 -10.929934 -232.87702 0 147000 -232.87721 -232.87721 1.7760169 0.35706624 2.6083197 2.3626646 -232.87721 0 147100 -232.87722 -232.87722 1.1626688 -6.2755761 0.029159598 9.7344229 -232.87722 0 147200 -232.87723 -232.87723 -0.59170001 0.15749389 -0.45616319 -1.4764307 -232.87723 0 147300 -232.87723 -232.87723 0.032055508 0.0024006169 0.071659791 0.022106116 -232.87723 0 147400 -232.87723 -232.87723 -0.0033548219 0.044889448 -0.084318856 0.029364942 -232.87723 0 147500 -232.87723 -232.87723 -0.010979125 0.01749604 -0.0089947604 -0.041438654 -232.87723 0 147600 -232.87723 -232.87723 0.0010340376 0.0013725133 0.00022196362 0.0015076358 -232.87723 0 147700 -232.87723 -232.87723 -2.9174715e-06 -3.6189219e-05 -2.2275872e-05 4.9712676e-05 -232.87723 0 147800 -232.87723 -232.87723 -1.9458099e-08 -2.4948485e-08 -2.2912556e-08 -1.0513257e-08 -232.87723 0 147900 -232.87723 -232.87723 2.0959248e-09 8.8761834e-10 4.8517505e-09 5.4840568e-10 -232.87723 0 147902 -232.87723 -232.87723 1.6531521e-10 2.6917711e-10 -1.968563e-10 4.2362482e-10 -232.87723 0 Loop time of 15.8177 on 1 procs for 1054 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 = -232.871960635 -232.87723059 -232.87723059 Force two-norm initial, final = 1.10707 2.2386e-12 Force max component initial, final = 1.05225 9.26624e-13 Final line search alpha, max atom move = 1 9.26624e-13 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.537 | 13.537 | 13.537 | 0.0 | 85.58 Neigh | 0.70579 | 0.70579 | 0.70579 | 0.0 | 4.46 Comm | 0.32975 | 0.32975 | 0.32975 | 0.0 | 2.08 Output | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.00 Modify | 0.022747 | 0.022747 | 0.022747 | 0.0 | 0.14 Other | | 1.221 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27566 ave 27566 max 27566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27566 Ave neighs/atom = 237.638 Neighbor list builds = 138 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147902 -232.786 -232.786 97.000484 -101.71143 -19.255459 411.96834 -232.786 0 148000 -232.78981 -232.78981 2.2502884 15.021069 -2.3802883 -5.889915 -232.78981 0 148100 -232.78984 -232.78984 0.038544023 0.78567376 -0.69081691 0.02077522 -232.78984 0 148200 -232.78985 -232.78985 -0.25577111 0.53934464 -0.80538223 -0.50127574 -232.78985 0 148300 -232.78985 -232.78985 0.26138763 0.38864099 0.085993083 0.30952883 -232.78985 0 148400 -232.78985 -232.78985 0.038636476 0.0028895096 0.050513713 0.062506205 -232.78985 0 148475 -232.78985 -232.78985 0.011476314 0.0020904133 0.0057017932 0.026636736 -232.78985 0 Loop time of 8.72217 on 1 procs for 573 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 = -232.786002116 -232.789846157 -232.789846157 Force two-norm initial, final = 0.951143 6.14509e-05 Force max component initial, final = 0.901528 5.82869e-05 Final line search alpha, max atom move = 1 5.82869e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2989 | 7.2989 | 7.2989 | 0.0 | 83.68 Neigh | 0.55815 | 0.55815 | 0.55815 | 0.0 | 6.40 Comm | 0.26281 | 0.26281 | 0.26281 | 0.0 | 3.01 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0014982 | 0.0014982 | 0.0014982 | 0.0 | 0.02 Other | | 0.6006 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27647 ave 27647 max 27647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27647 Ave neighs/atom = 238.336 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 : 148475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148475 -232.71639 -232.71639 78.512165 -87.606421 -12.952714 336.09563 -232.71639 0 148500 -232.71866 -232.71866 -24.241311 -20.428188 -13.968597 -38.327147 -232.71866 0 148600 -232.71892 -232.71892 2.8936446 9.7083857 -3.2668415 2.2393895 -232.71892 0 148700 -232.71893 -232.71893 0.96707942 0.60247059 0.41884692 1.8799207 -232.71893 0 148800 -232.71893 -232.71893 -0.039383193 -0.10339915 0.0067749193 -0.021525347 -232.71893 0 148900 -232.71893 -232.71893 -0.01259554 -0.22231324 0.12984694 0.054679678 -232.71893 0 149000 -232.71893 -232.71893 0.0011220565 0.01234672 -0.020012313 0.011031762 -232.71893 0 149100 -232.71893 -232.71893 -4.107398e-06 -2.3355874e-06 -1.5110793e-05 5.1241865e-06 -232.71893 0 149200 -232.71893 -232.71893 5.4129566e-07 3.0636794e-07 4.1281085e-07 9.0470819e-07 -232.71893 0 149300 -232.71893 -232.71893 -3.501802e-09 -4.0597708e-09 -1.9200802e-09 -4.5255549e-09 -232.71893 0 149400 -232.71893 -232.71893 -1.9838522e-10 -7.3599909e-10 -5.3588253e-10 6.7672595e-10 -232.71893 0 149415 -232.71893 -232.71893 -4.1223583e-09 -3.8447065e-09 -6.7640414e-09 -1.7583271e-09 -232.71893 0 Loop time of 13.9711 on 1 procs for 940 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 = -232.716386344 -232.71893138 -232.71893138 Force two-norm initial, final = 0.778182 1.77508e-11 Force max component initial, final = 0.735729 1.48099e-11 Final line search alpha, max atom move = 1 1.48099e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.18 | 12.18 | 12.18 | 0.0 | 87.18 Neigh | 0.51111 | 0.51111 | 0.51111 | 0.0 | 3.66 Comm | 0.33546 | 0.33546 | 0.33546 | 0.0 | 2.40 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.022418 | 0.022418 | 0.022418 | 0.0 | 0.16 Other | | 0.9222 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27662 ave 27662 max 27662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27662 Ave neighs/atom = 238.466 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149415 -232.66366 -232.66366 56.470154 -77.150067 -10.57775 257.13828 -232.66366 0 149500 -232.66512 -232.66512 0.027900817 -1.6852663 1.1196365 0.64933225 -232.66512 0 149600 -232.66513 -232.66513 -0.60487463 -0.58896813 -0.061148276 -1.1645075 -232.66513 0 149700 -232.66513 -232.66513 -1.0783792 -0.4979166 -1.255991 -1.48123 -232.66513 0 149800 -232.66514 -232.66514 -0.36306826 -0.41176648 -0.26978225 -0.40765604 -232.66514 0 149900 -232.66514 -232.66514 -0.016505742 -0.017426939 -0.015684639 -0.016405648 -232.66514 0 150000 -232.66514 -232.66514 -0.011120556 -0.0049848083 -0.013539277 -0.014837584 -232.66514 0 150100 -232.66514 -232.66514 -0.020096775 -0.020586157 -0.016780639 -0.022923528 -232.66514 0 150200 -232.66514 -232.66514 0.0003627137 7.9609631e-05 0.00030603323 0.00070249823 -232.66514 0 150300 -232.66514 -232.66514 4.8791484e-07 1.9453783e-06 -2.9752045e-07 -1.8411329e-07 -232.66514 0 150400 -232.66514 -232.66514 -1.2146621e-09 -2.5335909e-09 -4.146525e-09 3.0361295e-09 -232.66514 0 150500 -232.66514 -232.66514 -5.0036575e-09 -9.6634006e-10 -1.2984931e-08 -1.0597019e-09 -232.66514 0 150552 -232.66514 -232.66514 1.2641279e-09 1.1901364e-09 4.6464312e-10 2.1376042e-09 -232.66514 0 Loop time of 16.8084 on 1 procs for 1137 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 = -232.663663989 -232.665141533 -232.665141533 Force two-norm initial, final = 0.601117 5.85248e-12 Force max component initial, final = 0.563033 4.68033e-12 Final line search alpha, max atom move = 1 4.68033e-12 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.445 | 14.445 | 14.445 | 0.0 | 85.94 Neigh | 0.66998 | 0.66998 | 0.66998 | 0.0 | 3.99 Comm | 0.56431 | 0.56431 | 0.56431 | 0.0 | 3.36 Output | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.00 Modify | 0.002439 | 0.002439 | 0.002439 | 0.0 | 0.01 Other | | 1.126 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27648 ave 27648 max 27648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27648 Ave neighs/atom = 238.345 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150552 -232.62805 -232.62805 40.126424 -48.138922 -4.9792252 173.49742 -232.62805 0 150600 -232.62871 -232.62871 -6.0461938 -4.3708096 -10.13684 -3.6309318 -232.62871 0 150700 -232.62874 -232.62874 0.76233368 1.7282197 -0.31516998 0.87395133 -232.62874 0 150800 -232.62874 -232.62874 -0.081704119 0.7054009 -0.94115595 -0.0093573075 -232.62874 0 150900 -232.62874 -232.62874 -0.019825684 0.64201845 -0.53910881 -0.16238669 -232.62874 0 151000 -232.62874 -232.62874 -0.030258428 -0.042382858 0.042421671 -0.090814097 -232.62874 0 151100 -232.62874 -232.62874 -0.058431068 0.032629635 -0.13180722 -0.076115617 -232.62874 0 151200 -232.62874 -232.62874 -0.04494111 -0.080662147 -0.1006859 0.04652472 -232.62874 0 151300 -232.62874 -232.62874 0.00052237971 0.0037774928 -0.00066664758 -0.0015437061 -232.62874 0 151400 -232.62874 -232.62874 -1.1901055e-05 0.00019806816 -0.00012166139 -0.00011210994 -232.62874 0 151500 -232.62874 -232.62874 -3.7548873e-07 7.126034e-06 -1.020156e-05 1.9490604e-06 -232.62874 0 151600 -232.62874 -232.62874 7.8996765e-09 1.5208637e-08 -2.0800479e-09 1.057044e-08 -232.62874 0 151664 -232.62874 -232.62874 -3.1309935e-08 -3.8410302e-08 -1.8732968e-08 -3.6786534e-08 -232.62874 0 Loop time of 16.0718 on 1 procs for 1112 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 = -232.628050985 -232.628740115 -232.628740115 Force two-norm initial, final = 0.403308 1.24619e-10 Force max component initial, final = 0.379965 8.41353e-11 Final line search alpha, max atom move = 1 8.41353e-11 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.042 | 14.042 | 14.042 | 0.0 | 87.37 Neigh | 0.36664 | 0.36664 | 0.36664 | 0.0 | 2.28 Comm | 0.45934 | 0.45934 | 0.45934 | 0.0 | 2.86 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.00 Modify | 0.022741 | 0.022741 | 0.022741 | 0.0 | 0.14 Other | | 1.181 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27648 ave 27648 max 27648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27648 Ave neighs/atom = 238.345 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 : 151664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151664 -232.60951 -232.60951 21.376502 -24.641269 -1.6978802 90.468657 -232.60951 0 151700 -232.60969 -232.60969 -1.0521716 -0.75425745 -2.0003144 -0.40194298 -232.60969 0 151800 -232.6097 -232.6097 1.4266225 1.4581883 1.7034985 1.1181806 -232.6097 0 151900 -232.6097 -232.6097 0.35953103 -0.56854263 0.73429004 0.91284567 -232.6097 0 152000 -232.6097 -232.6097 0.12233991 0.090445337 0.087435822 0.18913856 -232.6097 0 152100 -232.6097 -232.6097 0.0053367521 0.01462246 -0.0091593126 0.010547109 -232.6097 0 152200 -232.6097 -232.6097 0.0002345639 -6.2768326e-05 0.00033309705 0.00043336297 -232.6097 0 152300 -232.6097 -232.6097 6.0102455e-06 -7.8590446e-05 0.00019189891 -9.5277725e-05 -232.6097 0 152400 -232.6097 -232.6097 -1.9628527e-08 1.7807892e-07 -2.240647e-07 -1.2899797e-08 -232.6097 0 152478 -232.6097 -232.6097 1.5191051e-09 -8.628589e-10 -1.4611081e-09 6.8812824e-09 -232.6097 0 Loop time of 11.642 on 1 procs for 814 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 = -232.609506375 -232.609703691 -232.609703691 Force two-norm initial, final = 0.210207 1.85501e-11 Force max component initial, final = 0.198156 1.50721e-11 Final line search alpha, max atom move = 1 1.50721e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.32 | 10.32 | 10.32 | 0.0 | 88.65 Neigh | 0.16362 | 0.16362 | 0.16362 | 0.0 | 1.41 Comm | 0.2865 | 0.2865 | 0.2865 | 0.0 | 2.46 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.022093 | 0.022093 | 0.022093 | 0.0 | 0.19 Other | | 0.8494 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27638 ave 27638 max 27638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27638 Ave neighs/atom = 238.259 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 : 152478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152478 -232.60816 -232.60816 3.4513181 1.2102983 0.0074324893 9.1362234 -232.60816 0 152500 -232.60817 -232.60817 1.2678949 4.4426235 0.99635407 -1.6352929 -232.60817 0 152600 -232.60817 -232.60817 -0.16752894 0.047138907 -0.10262872 -0.44709702 -232.60817 0 152700 -232.60817 -232.60817 -0.11479398 0.070138015 0.2097716 -0.62429155 -232.60817 0 152760 -232.60817 -232.60817 -0.00022453071 -0.0010923299 0.0041750114 -0.0037562736 -232.60817 0 Loop time of 4.07411 on 1 procs for 282 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 = -232.60815566 -232.608168546 -232.608168546 Force two-norm initial, final = 0.023237 2.46522e-05 Force max component initial, final = 0.0200128 9.14541e-06 Final line search alpha, max atom move = 1 9.14541e-06 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6584 | 3.6584 | 3.6584 | 0.0 | 89.80 Neigh | 0.094517 | 0.094517 | 0.094517 | 0.0 | 2.32 Comm | 0.032955 | 0.032955 | 0.032955 | 0.0 | 0.81 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.01 Other | | 0.2875 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27633 ave 27633 max 27633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27633 Ave neighs/atom = 238.216 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 : 152760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152760 -232.624 -232.624 -15.927172 23.405868 1.6713437 -72.858728 -232.624 0 152800 -232.62413 -232.62413 -5.6095368 -10.093255 -5.4325919 -1.3027634 -232.62413 0 152900 -232.62414 -232.62414 -0.22038866 -0.54316071 -0.14326905 0.02526379 -232.62414 0 153000 -232.62414 -232.62414 0.35476856 0.38110281 0.47826036 0.20494251 -232.62414 0 153100 -232.62414 -232.62414 -0.0044788617 -0.0060246866 -0.000821945 -0.0065899535 -232.62414 0 153200 -232.62414 -232.62414 -7.1902837e-05 0.0018964462 -0.0016930762 -0.00041907844 -232.62414 0 153300 -232.62414 -232.62414 -2.0520628e-05 -1.8367096e-05 -2.1831842e-05 -2.1362947e-05 -232.62414 0 153400 -232.62414 -232.62414 5.9838121e-09 6.120483e-08 -3.5900579e-08 -7.3528154e-09 -232.62414 0 153500 -232.62414 -232.62414 6.9989047e-09 3.2740319e-09 9.8577815e-09 7.8649007e-09 -232.62414 0 153585 -232.62414 -232.62414 3.1075293e-09 5.4441014e-10 1.9498759e-09 6.828302e-09 -232.62414 0 Loop time of 11.8655 on 1 procs for 825 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.624002645 -232.624141445 -232.624141445 Force two-norm initial, final = 0.171728 1.57139e-11 Force max component initial, final = 0.159598 1.49576e-11 Final line search alpha, max atom move = 1 1.49576e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.563 | 10.563 | 10.563 | 0.0 | 89.02 Neigh | 0.20575 | 0.20575 | 0.20575 | 0.0 | 1.73 Comm | 0.31118 | 0.31118 | 0.31118 | 0.0 | 2.62 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.001765 | 0.001765 | 0.001765 | 0.0 | 0.01 Other | | 0.7835 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 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 : 153585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153585 -232.65697 -232.65697 -38.2453 40.826452 0.8460458 -156.4084 -232.65697 0 153600 -232.65744 -232.65744 8.3444287 -14.593177 41.464137 -1.8376749 -232.65744 0 153700 -232.65755 -232.65755 -1.7992406 -1.1960222 -2.9483217 -1.2533778 -232.65755 0 153800 -232.65755 -232.65755 0.29238235 -0.30706356 0.77510338 0.40910722 -232.65755 0 153900 -232.65755 -232.65755 -0.3016111 -0.82366251 0.55986372 -0.6410345 -232.65755 0 154000 -232.65755 -232.65755 -0.0051329487 0.012124894 0.04837283 -0.07589657 -232.65755 0 154100 -232.65755 -232.65755 0.025387331 0.012549655 0.021456351 0.042155987 -232.65755 0 154200 -232.65755 -232.65755 0.00026166214 -2.3192862e-05 0.001205717 -0.00039753774 -232.65755 0 154300 -232.65755 -232.65755 0.00017523349 0.00015574658 0.00019972716 0.00017022671 -232.65755 0 154400 -232.65755 -232.65755 8.3408897e-08 1.1538985e-07 1.7247726e-09 1.3311207e-07 -232.65755 0 154500 -232.65755 -232.65755 -9.4332873e-09 -8.3184514e-09 -9.6900573e-09 -1.0291353e-08 -232.65755 0 154511 -232.65755 -232.65755 1.6970031e-09 5.5505608e-10 8.170935e-10 3.7188596e-09 -232.65755 0 Loop time of 13.4348 on 1 procs for 926 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 = -232.656969611 -232.657548951 -232.657548951 Force two-norm initial, final = 0.361901 1.24585e-11 Force max component initial, final = 0.342595 8.14585e-12 Final line search alpha, max atom move = 1 8.14585e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.906 | 11.906 | 11.906 | 0.0 | 88.62 Neigh | 0.35118 | 0.35118 | 0.35118 | 0.0 | 2.61 Comm | 0.19235 | 0.19235 | 0.19235 | 0.0 | 1.43 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0020061 | 0.0020061 | 0.0020061 | 0.0 | 0.01 Other | | 0.9832 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 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 : 154511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154511 -232.70707 -232.70707 -54.111645 68.080665 5.5478229 -235.96342 -232.70707 0 154600 -232.70835 -232.70835 -1.3343489 -6.2854559 -4.2020297 6.4844391 -232.70835 0 154700 -232.70836 -232.70836 -0.28877663 0.75587289 -1.4028014 -0.21940135 -232.70836 0 154800 -232.70837 -232.70837 -0.54051653 -1.6159752 0.84802367 -0.85359808 -232.70837 0 154900 -232.70837 -232.70837 -0.49729253 -0.4315481 0.11975373 -1.1800832 -232.70837 0 155000 -232.70837 -232.70837 -0.011224582 0.04169626 -0.0052427787 -0.070127226 -232.70837 0 155100 -232.70837 -232.70837 -0.010371296 -0.0040542239 0.12245945 -0.14951912 -232.70837 0 155200 -232.70837 -232.70837 -0.014344664 -0.034086347 0.044405531 -0.053353178 -232.70837 0 155300 -232.70837 -232.70837 5.626189e-05 9.8805839e-05 -0.00031139223 0.00038137206 -232.70837 0 155400 -232.70837 -232.70837 9.4606965e-08 -1.2558609e-06 8.8306366e-07 6.5661817e-07 -232.70837 0 155500 -232.70837 -232.70837 3.0165646e-10 4.3895693e-09 -4.2129028e-09 7.2830286e-10 -232.70837 0 155600 -232.70837 -232.70837 4.834203e-10 -2.0338336e-10 -1.4626487e-10 1.7999091e-09 -232.70837 0 155647 -232.70837 -232.70837 3.3633396e-10 3.6678588e-10 5.2850018e-10 1.1371581e-10 -232.70837 0 Loop time of 16.6749 on 1 procs for 1136 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 = -232.707066029 -232.708368188 -232.708368188 Force two-norm initial, final = 0.549399 2.0124e-12 Force max component initial, final = 0.516784 1.1573e-12 Final line search alpha, max atom move = 1 1.1573e-12 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.573 | 14.573 | 14.573 | 0.0 | 87.40 Neigh | 0.54825 | 0.54825 | 0.54825 | 0.0 | 3.29 Comm | 0.46034 | 0.46034 | 0.46034 | 0.0 | 2.76 Output | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.00 Modify | 0.043121 | 0.043121 | 0.043121 | 0.0 | 0.26 Other | | 1.049 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27656 ave 27656 max 27656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27656 Ave neighs/atom = 238.414 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 : 155647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155647 -232.77415 -232.77415 -72.742772 79.660386 10.063344 -307.95205 -232.77415 0 155700 -232.77632 -232.77632 3.1917186 0.79457371 1.4526389 7.3279431 -232.77632 0 155800 -232.77642 -232.77642 1.063065 1.3818478 -0.6853587 2.4927059 -232.77642 0 155900 -232.77642 -232.77642 -0.62948411 -0.6164434 -0.92310219 -0.34890674 -232.77642 0 156000 -232.77642 -232.77642 -0.031261203 0.51236399 -1.6524696 1.046322 -232.77642 0 156100 -232.77642 -232.77642 -0.057082632 0.14110035 -0.22317821 -0.089170034 -232.77642 0 156115 -232.77642 -232.77642 0.0034434079 0.013670745 -0.0061587691 0.0028182478 -232.77642 0 Loop time of 7.32281 on 1 procs for 468 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.774147985 -232.776421956 -232.776421956 Force two-norm initial, final = 0.712187 5.4851e-05 Force max component initial, final = 0.674317 2.99241e-05 Final line search alpha, max atom move = 1 2.99241e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9621 | 5.9621 | 5.9621 | 0.0 | 81.42 Neigh | 0.595 | 0.595 | 0.595 | 0.0 | 8.13 Comm | 0.36569 | 0.36569 | 0.36569 | 0.0 | 4.99 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.01 Other | | 0.3988 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27659 ave 27659 max 27659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27659 Ave neighs/atom = 238.44 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 : 156115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156115 -232.85767 -232.85767 -91.86413 89.3869 14.529938 -379.50923 -232.85767 0 156200 -232.86111 -232.86111 -0.68492497 0.11432714 -2.2630886 0.093986594 -232.86111 0 156300 -232.86114 -232.86114 0.36155277 -0.1240733 -1.5411239 2.7498555 -232.86114 0 156400 -232.86114 -232.86114 -0.02294839 -0.033069762 -0.038018874 0.002243467 -232.86114 0 156500 -232.86114 -232.86114 -0.0014299056 0.006278257 0.020797923 -0.031365897 -232.86114 0 156600 -232.86114 -232.86114 3.9030554e-07 -1.0908746e-06 -5.9598148e-07 2.8577727e-06 -232.86114 0 156700 -232.86114 -232.86114 1.8988731e-06 4.5017736e-06 1.0758256e-06 1.1902015e-07 -232.86114 0 156800 -232.86114 -232.86114 -7.3115249e-09 -3.4704552e-08 6.6459639e-08 -5.3689662e-08 -232.86114 0 156821 -232.86114 -232.86114 -1.7555238e-09 -2.28273e-09 -2.0649074e-09 -9.1893398e-10 -232.86114 0 Loop time of 10.6409 on 1 procs for 706 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.857674877 -232.86113943 -232.86113943 Force two-norm initial, final = 0.872991 1.32568e-11 Force max component initial, final = 0.830793 4.99505e-12 Final line search alpha, max atom move = 1 4.99505e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0679 | 9.0679 | 9.0679 | 0.0 | 85.22 Neigh | 0.40016 | 0.40016 | 0.40016 | 0.0 | 3.76 Comm | 0.2816 | 0.2816 | 0.2816 | 0.0 | 2.65 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0015438 | 0.0015438 | 0.0015438 | 0.0 | 0.01 Other | | 0.8894 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27540 ave 27540 max 27540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27540 Ave neighs/atom = 237.414 Neighbor list builds = 107 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 : 156821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156821 -232.95669 -232.95669 -105.84179 100.73017 15.685271 -433.94082 -232.95669 0 156900 -232.96131 -232.96131 9.0442528 4.2759362 12.131083 10.725739 -232.96131 0 157000 -232.96142 -232.96142 0.27327189 -0.27508334 1.8227456 -0.72784656 -232.96142 0 157100 -232.96142 -232.96142 0.68579371 1.0318663 0.39877126 0.62674361 -232.96142 0 157200 -232.96142 -232.96142 0.025913634 0.033808701 0.035127119 0.0088050825 -232.96142 0 157300 -232.96142 -232.96142 -0.001508021 -0.016346457 -0.0044634412 0.016285836 -232.96142 0 157400 -232.96142 -232.96142 -0.00053870539 0.00049702342 -0.0016096609 -0.00050347872 -232.96142 0 157500 -232.96142 -232.96142 -8.3856068e-06 -8.3369097e-06 -5.0119186e-06 -1.1807992e-05 -232.96142 0 157600 -232.96142 -232.96142 1.8411941e-07 1.724796e-07 1.8671202e-07 1.9316663e-07 -232.96142 0 157615 -232.96142 -232.96142 2.9157423e-10 8.8303937e-10 -3.1953102e-09 3.1869935e-09 -232.96142 0 Loop time of 11.8282 on 1 procs for 794 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 = -232.956687899 -232.961424649 -232.961424649 Force two-norm initial, final = 0.99802 1.98007e-11 Force max component initial, final = 0.949655 6.99071e-12 Final line search alpha, max atom move = 1 6.99071e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.21 | 10.21 | 10.21 | 0.0 | 86.32 Neigh | 0.56534 | 0.56534 | 0.56534 | 0.0 | 4.78 Comm | 0.21416 | 0.21416 | 0.21416 | 0.0 | 1.81 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.018701 | 0.018701 | 0.018701 | 0.0 | 0.16 Other | | 0.8195 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27570 ave 27570 max 27570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27570 Ave neighs/atom = 237.672 Neighbor list builds = 91 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157615 -233.0696 -233.0696 -115.02116 107.47718 24.39033 -476.93098 -233.0696 0 157700 -233.07546 -233.07546 0.82074043 -0.55325433 1.8512336 1.1642421 -233.07546 0 157800 -233.07551 -233.07551 1.8089304 -3.7523007 8.1981416 0.98095051 -233.07551 0 157900 -233.07552 -233.07552 0.56862865 2.0289074 -0.31181008 -0.011211436 -233.07552 0 158000 -233.07552 -233.07552 -0.039667319 0.077021351 -0.0018410939 -0.19418221 -233.07552 0 158100 -233.07552 -233.07552 0.21719406 0.29306324 0.036862713 0.32165623 -233.07552 0 158173 -233.07552 -233.07552 0.0020260087 0.00060958343 -0.00030684581 0.0057752885 -233.07552 0 Loop time of 8.20325 on 1 procs for 558 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 = -233.069595159 -233.075516518 -233.075516518 Force two-norm initial, final = 1.09664 1.29122e-05 Force max component initial, final = 1.04336 1.26356e-05 Final line search alpha, max atom move = 1 1.26356e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7416 | 6.7416 | 6.7416 | 0.0 | 82.18 Neigh | 0.60741 | 0.60741 | 0.60741 | 0.0 | 7.40 Comm | 0.29812 | 0.29812 | 0.29812 | 0.0 | 3.63 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.01 Other | | 0.5547 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27586 ave 27586 max 27586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27586 Ave neighs/atom = 237.81 Neighbor list builds = 124 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158173 -233.19355 -233.19355 -127.70274 102.35065 32.114877 -517.57376 -233.19355 0 158200 -233.19988 -233.19988 48.411329 87.108488 97.02907 -38.903572 -233.19988 0 158300 -233.20058 -233.20058 1.826147 0.35678748 1.5919104 3.5297431 -233.20058 0 158400 -233.2006 -233.2006 0.26937516 -0.081170233 1.3300976 -0.44080186 -233.2006 0 158500 -233.2006 -233.2006 0.71853477 0.97620122 1.0850348 0.09436833 -233.2006 0 158600 -233.2006 -233.2006 -0.13562926 -0.14717756 -0.13396892 -0.12574129 -233.2006 0 158700 -233.2006 -233.2006 -0.0010148133 0.0014629463 -0.0026378345 -0.0018695516 -233.2006 0 158728 -233.2006 -233.2006 -6.9797753e-06 -2.7551339e-05 8.0197139e-05 -7.3585125e-05 -233.2006 0 Loop time of 8.14903 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.193550001 -233.200600576 -233.200600576 Force two-norm initial, final = 1.18402 4.77517e-07 Force max component initial, final = 1.13184 1.75316e-07 Final line search alpha, max atom move = 1 1.75316e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8026 | 6.8026 | 6.8026 | 0.0 | 83.48 Neigh | 0.61632 | 0.61632 | 0.61632 | 0.0 | 7.56 Comm | 0.18677 | 0.18677 | 0.18677 | 0.0 | 2.29 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.01 Other | | 0.5419 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27601 ave 27601 max 27601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27601 Ave neighs/atom = 237.94 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158728 -233.32492 -233.32492 -127.71291 95.363481 46.606501 -525.10872 -233.32492 0 158800 -233.33241 -233.33241 -3.3034869 -1.6664477 -2.0617001 -6.1823129 -233.33241 0 158900 -233.33253 -233.33253 1.1715319 2.5884191 2.4753663 -1.5491897 -233.33253 0 159000 -233.33254 -233.33254 0.37414362 2.1006078 -4.6137265 3.6355496 -233.33254 0 159100 -233.33255 -233.33255 0.19074281 1.1564812 -0.34103064 -0.24322214 -233.33255 0 159200 -233.33255 -233.33255 0.014326203 0.012253491 0.013172755 0.017552364 -233.33255 0 159300 -233.33255 -233.33255 0.00067533631 0.0017052387 -0.0013885548 0.0017093251 -233.33255 0 159400 -233.33255 -233.33255 0.00040073443 -0.00024719664 -0.00058961533 0.0020390153 -233.33255 0 159500 -233.33255 -233.33255 -1.0188807e-09 2.8802839e-11 -2.3788803e-09 -7.0656469e-10 -233.33255 0 159509 -233.33255 -233.33255 -1.7418863e-10 -3.4187155e-09 7.052421e-09 -4.1562714e-09 -233.33255 0 Loop time of 11.4545 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.324918049 -233.332548609 -233.332548609 Force two-norm initial, final = 1.20117 2.50715e-11 Force max component initial, final = 1.14785 1.54105e-11 Final line search alpha, max atom move = 1 1.54105e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3191 | 9.3191 | 9.3191 | 0.0 | 81.36 Neigh | 1.0507 | 1.0507 | 1.0507 | 0.0 | 9.17 Comm | 0.47687 | 0.47687 | 0.47687 | 0.0 | 4.16 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.022056 | 0.022056 | 0.022056 | 0.0 | 0.19 Other | | 0.5854 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27605 ave 27605 max 27605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27605 Ave neighs/atom = 237.974 Neighbor list builds = 187 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159509 -233.45799 -233.45799 -126.44407 76.29109 63.034377 -518.65769 -233.45799 0 159600 -233.46546 -233.46546 10.379187 7.8844929 5.7390772 17.51399 -233.46546 0 159700 -233.46561 -233.46561 -3.7345916 -8.3449491 -1.7834715 -1.0753541 -233.46561 0 159800 -233.46561 -233.46561 -0.031903484 0.011704685 -0.10170513 -0.0057100026 -233.46561 0 159900 -233.46561 -233.46561 -0.072865997 -0.042330144 0.044333353 -0.2206012 -233.46561 0 160000 -233.46561 -233.46561 4.596412e-05 0.00086869942 0.000763472 -0.0014942791 -233.46561 0 160043 -233.46561 -233.46561 4.3270765e-05 -5.226318e-05 6.8241327e-05 0.00011383415 -233.46561 0 Loop time of 8.06837 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.4579942 -233.465612475 -233.465612475 Force two-norm initial, final = 1.18429 3.14255e-07 Force max component initial, final = 1.13329 2.48779e-07 Final line search alpha, max atom move = 1 2.48779e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4321 | 6.4321 | 6.4321 | 0.0 | 79.72 Neigh | 0.86683 | 0.86683 | 0.86683 | 0.0 | 10.74 Comm | 0.16005 | 0.16005 | 0.16005 | 0.0 | 1.98 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.01 Other | | 0.608 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27609 ave 27609 max 27609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27609 Ave neighs/atom = 238.009 Neighbor list builds = 164 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 : 160043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160043 -233.58564 -233.58564 -123.62504 41.39518 80.659017 -492.92931 -233.58564 0 160100 -233.59192 -233.59192 -5.4535576 -0.29616418 18.272439 -34.336947 -233.59192 0 160200 -233.59245 -233.59245 -15.908973 -29.213459 -15.210835 -3.3026254 -233.59245 0 160300 -233.59257 -233.59257 -0.093640488 2.1970898 0.31391368 -2.791925 -233.59257 0 160400 -233.59258 -233.59258 -0.0030974725 0.10839431 -0.85491397 0.73722725 -233.59258 0 160500 -233.59259 -233.59259 0.294356 0.17463193 0.23913114 0.46930493 -233.59259 0 160600 -233.59259 -233.59259 0.02498855 0.06259045 0.046099606 -0.033724405 -233.59259 0 160700 -233.59259 -233.59259 0.083954117 0.090614831 0.075110709 0.08613681 -233.59259 0 160800 -233.59259 -233.59259 -0.0058912085 -0.021169736 -0.022687365 0.026183476 -233.59259 0 160900 -233.59259 -233.59259 -6.0877017e-06 2.1131686e-05 -2.414143e-05 -1.5253362e-05 -233.59259 0 161000 -233.59259 -233.59259 5.9310729e-07 3.4830832e-07 9.3855163e-07 4.9246193e-07 -233.59259 0 161084 -233.59259 -233.59259 -2.2939303e-09 -2.5555009e-09 4.2774406e-09 -8.6037306e-09 -233.59259 0 Loop time of 16.0512 on 1 procs for 1041 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.58564354 -233.592585348 -233.592585348 Force two-norm initial, final = 1.12384 2.35599e-11 Force max component initial, final = 1.07666 1.87962e-11 Final line search alpha, max atom move = 1 1.87962e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.464 | 12.464 | 12.464 | 0.0 | 77.65 Neigh | 2.0066 | 2.0066 | 2.0066 | 0.0 | 12.50 Comm | 0.53405 | 0.53405 | 0.53405 | 0.0 | 3.33 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.0022011 | 0.0022011 | 0.0022011 | 0.0 | 0.01 Other | | 1.044 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27602 ave 27602 max 27602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27602 Ave neighs/atom = 237.948 Neighbor list builds = 378 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161084 -233.69974 -233.69974 -109.12243 0.9812926 102.75461 -431.10319 -233.69974 0 161100 -233.70416 -233.70416 -0.5875448 -13.606689 -14.846117 26.690172 -233.70416 0 161200 -233.70515 -233.70515 1.5369835 -5.7052447 10.727187 -0.4109913 -233.70515 0 161300 -233.70518 -233.70518 -0.8823101 -0.20874158 -0.51074615 -1.9274426 -233.70518 0 161400 -233.70518 -233.70518 0.14179415 0.063774821 0.13640725 0.22520038 -233.70518 0 161500 -233.70518 -233.70518 0.0011864026 2.8302658e-05 0.0021425563 0.0013883489 -233.70518 0 161600 -233.70518 -233.70518 5.9244356e-06 7.9265534e-06 1.7437997e-05 -7.5912438e-06 -233.70518 0 161700 -233.70518 -233.70518 9.552304e-09 -2.2128808e-08 3.0286104e-08 2.0499616e-08 -233.70518 0 161800 -233.70518 -233.70518 -7.9644624e-10 -1.3292234e-09 1.0892445e-08 -1.195256e-08 -233.70518 0 161809 -233.70518 -233.70518 5.4742148e-09 3.3393494e-09 9.7596281e-09 3.3236669e-09 -233.70518 0 Loop time of 10.322 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 = -233.699736907 -233.705176488 -233.705176488 Force two-norm initial, final = 0.993547 2.43135e-11 Force max component initial, final = 0.941289 2.13009e-11 Final line search alpha, max atom move = 1 2.13009e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7634 | 8.7634 | 8.7634 | 0.0 | 84.90 Neigh | 0.63484 | 0.63484 | 0.63484 | 0.0 | 6.15 Comm | 0.21154 | 0.21154 | 0.21154 | 0.0 | 2.05 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0015228 | 0.0015228 | 0.0015228 | 0.0 | 0.01 Other | | 0.7104 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27607 ave 27607 max 27607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27607 Ave neighs/atom = 237.991 Neighbor list builds = 120 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 : 161809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161809 -233.79193 -233.79193 -84.978942 -43.583941 129.20662 -340.55951 -233.79193 0 161900 -233.79528 -233.79528 4.732165 8.8880614 3.6233267 1.6851067 -233.79528 0 162000 -233.79543 -233.79543 0.036557424 -1.2157867 -0.94343851 2.2688975 -233.79543 0 162100 -233.79544 -233.79544 -1.9804988 -3.5235616 -0.019180952 -2.3987538 -233.79544 0 162200 -233.79544 -233.79544 -0.012864716 -0.017679695 0.049174913 -0.070089365 -233.79544 0 162300 -233.79544 -233.79544 -0.0015013387 0.0022376371 0.013212341 -0.019953994 -233.79544 0 162400 -233.79544 -233.79544 -0.00042076529 0.0032966756 -0.0011678513 -0.0033911202 -233.79544 0 162500 -233.79544 -233.79544 -3.4060147e-05 -4.287889e-05 -0.0002288772 0.00016957565 -233.79544 0 162521 -233.79544 -233.79544 2.8300075e-06 2.5804211e-06 2.6196889e-06 3.2899125e-06 -233.79544 0 Loop time of 10.5039 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.791929336 -233.795440783 -233.795440783 Force two-norm initial, final = 0.820963 2.72495e-08 Force max component initial, final = 0.743372 7.18247e-09 Final line search alpha, max atom move = 1 7.18247e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5093 | 8.5093 | 8.5093 | 0.0 | 81.01 Neigh | 0.82792 | 0.82792 | 0.82792 | 0.0 | 7.88 Comm | 0.346 | 0.346 | 0.346 | 0.0 | 3.29 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0014911 | 0.0014911 | 0.0014911 | 0.0 | 0.01 Other | | 0.8189 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27607 ave 27607 max 27607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27607 Ave neighs/atom = 237.991 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 : 162521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162521 -233.85578 -233.85578 -57.204253 -92.757281 153.0549 -231.91038 -233.85578 0 162600 -233.85743 -233.85743 6.9189992 6.7744795 4.1562921 9.8262259 -233.85743 0 162700 -233.85747 -233.85747 -0.11899796 0.85672123 0.25279496 -1.4665101 -233.85747 0 162800 -233.85748 -233.85748 -0.52544334 -1.8382813 0.76256672 -0.50061546 -233.85748 0 162900 -233.85748 -233.85748 -1.5186035 -1.0796949 -1.8460894 -1.6300261 -233.85748 0 163000 -233.85748 -233.85748 0.018210204 0.015781061 0.018010827 0.020838726 -233.85748 0 163100 -233.85748 -233.85748 0.0099835001 -0.0061886625 0.0050425182 0.031096645 -233.85748 0 163200 -233.85748 -233.85748 7.5731431e-05 -0.00031048059 5.7883762e-05 0.00047979112 -233.85748 0 163300 -233.85748 -233.85748 8.8141468e-08 7.7673995e-08 1.1550454e-07 7.1245867e-08 -233.85748 0 163349 -233.85748 -233.85748 -4.6366443e-09 -8.1322644e-09 3.3226165e-09 -9.100285e-09 -233.85748 0 Loop time of 12.0542 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.855781567 -233.857479686 -233.857479686 Force two-norm initial, final = 0.651436 2.81644e-11 Force max component initial, final = 0.506099 1.98622e-11 Final line search alpha, max atom move = 1 1.98622e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8175 | 9.8175 | 9.8175 | 0.0 | 81.45 Neigh | 1.0987 | 1.0987 | 1.0987 | 0.0 | 9.11 Comm | 0.27925 | 0.27925 | 0.27925 | 0.0 | 2.32 Output | 0.020625 | 0.020625 | 0.020625 | 0.0 | 0.17 Modify | 0.018017 | 0.018017 | 0.018017 | 0.0 | 0.15 Other | | 0.8201 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27625 ave 27625 max 27625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27625 Ave neighs/atom = 238.147 Neighbor list builds = 184 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163349 -233.88827 -233.88827 -31.028038 -141.54869 165.91851 -117.45394 -233.88827 0 163400 -233.88878 -233.88878 2.1646095 1.2263331 2.1456529 3.1218426 -233.88878 0 163500 -233.8888 -233.8888 -3.4888038 -3.5843304 -1.0283073 -5.8537736 -233.8888 0 163600 -233.8888 -233.8888 -0.17928354 -0.18565681 -0.056487685 -0.29570611 -233.8888 0 163700 -233.8888 -233.8888 -0.013973658 -0.031250534 -0.0012086948 -0.0094617462 -233.8888 0 163800 -233.8888 -233.8888 2.0385197e-06 -6.3395306e-06 -1.6817816e-05 2.9272906e-05 -233.8888 0 163900 -233.8888 -233.8888 3.6059394e-08 1.7089029e-07 1.3080248e-07 -1.9351459e-07 -233.8888 0 164000 -233.8888 -233.8888 -5.8951162e-09 -5.9045711e-09 -9.1801002e-09 -2.6006771e-09 -233.8888 0 164100 -233.8888 -233.8888 6.1873015e-09 6.5232913e-09 3.6439184e-09 8.3946948e-09 -233.8888 0 164144 -233.8888 -233.8888 9.3324457e-09 6.8654806e-09 2.1471114e-08 -3.3925733e-10 -233.8888 0 Loop time of 10.8879 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 = -233.888266227 -233.888797671 -233.888797671 Force two-norm initial, final = 0.544424 5.30335e-11 Force max component initial, final = 0.362032 4.68322e-11 Final line search alpha, max atom move = 1 4.68322e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6095 | 9.6095 | 9.6095 | 0.0 | 88.26 Neigh | 0.27098 | 0.27098 | 0.27098 | 0.0 | 2.49 Comm | 0.31281 | 0.31281 | 0.31281 | 0.0 | 2.87 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.022052 | 0.022052 | 0.022052 | 0.0 | 0.20 Other | | 0.6722 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27637 ave 27637 max 27637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27637 Ave neighs/atom = 238.25 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 : 164144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164144 -233.89085 -233.89085 -2.2931385 -176.20825 176.4557 -7.1268714 -233.89085 0 164200 -233.89099 -233.89099 0.92902546 -0.12527135 1.935164 0.9771837 -233.89099 0 164300 -233.89099 -233.89099 -0.15080055 -0.098457009 -0.20108204 -0.1528626 -233.89099 0 164400 -233.89099 -233.89099 -0.33753923 -0.37182321 -0.52349393 -0.11730055 -233.89099 0 164500 -233.89099 -233.89099 -0.18372047 -0.6664881 -0.93585279 1.0511795 -233.89099 0 164600 -233.89099 -233.89099 0.12931832 0.062296117 0.089962378 0.23569647 -233.89099 0 164700 -233.89099 -233.89099 0.0099550467 0.041631316 0.015966344 -0.02773252 -233.89099 0 164800 -233.89099 -233.89099 0.0059730776 0.014149803 0.013025522 -0.0092560919 -233.89099 0 164900 -233.89099 -233.89099 -2.4090275e-05 -0.00073693079 0.00038189367 0.00028276629 -233.89099 0 165000 -233.89099 -233.89099 -9.6502228e-08 -2.6929215e-06 1.1458245e-06 1.2575903e-06 -233.89099 0 165012 -233.89099 -233.89099 -9.6058816e-08 -3.513585e-07 -3.9876106e-07 4.619431e-07 -233.89099 0 Loop time of 11.6795 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 = -233.890847076 -233.890994926 -233.890994926 Force two-norm initial, final = 0.544545 1.92655e-09 Force max component initial, final = 0.384995 1.00788e-09 Final line search alpha, max atom move = 1 1.00788e-09 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.494 | 10.494 | 10.494 | 0.0 | 89.85 Neigh | 0.1693 | 0.1693 | 0.1693 | 0.0 | 1.45 Comm | 0.34314 | 0.34314 | 0.34314 | 0.0 | 2.94 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.0018127 | 0.0018127 | 0.0018127 | 0.0 | 0.02 Other | | 0.6707 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 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 : 165012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165012 -233.86174 -233.86174 29.342323 1.2120879 -24.38257 111.19745 -233.86174 0 165100 -233.8621 -233.8621 1.3387454 -0.56316215 -0.64599378 5.2253921 -233.8621 0 165200 -233.8621 -233.8621 -0.067148537 -0.095422645 0.040951719 -0.14697468 -233.8621 0 165300 -233.8621 -233.8621 -0.071109471 -0.18466018 -0.035079586 0.0064113539 -233.8621 0 165400 -233.8621 -233.8621 -0.0050118746 -0.053799426 0.021228433 0.01753537 -233.8621 0 165500 -233.8621 -233.8621 -6.957089e-06 -5.9603228e-06 -3.9401076e-05 2.4490132e-05 -233.8621 0 165600 -233.8621 -233.8621 -4.6634777e-09 8.134744e-09 2.6248921e-08 -4.8374098e-08 -233.8621 0 165700 -233.8621 -233.8621 -7.317191e-09 -6.8774244e-09 -1.944131e-08 4.3671613e-09 -233.8621 0 165721 -233.8621 -233.8621 -1.2434775e-09 8.7523515e-09 1.00585e-09 -1.3488634e-08 -233.8621 0 Loop time of 9.70132 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.861739616 -233.862102084 -233.862102084 Force two-norm initial, final = 0.255498 3.54187e-11 Force max component initial, final = 0.242612 2.94278e-11 Final line search alpha, max atom move = 1 2.94278e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4398 | 8.4398 | 8.4398 | 0.0 | 87.00 Neigh | 0.33055 | 0.33055 | 0.33055 | 0.0 | 3.41 Comm | 0.1652 | 0.1652 | 0.1652 | 0.0 | 1.70 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.00 Modify | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 0.02 Other | | 0.764 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 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 : 165721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165721 -233.83435 -233.83435 29.159642 -191.36127 169.95399 108.88621 -233.83435 0 165800 -233.83482 -233.83482 -1.492428 0.30579634 -6.3104016 1.5273213 -233.83482 0 165900 -233.83482 -233.83482 -0.3515576 -0.29093234 -0.54585472 -0.21788575 -233.83482 0 166000 -233.83482 -233.83482 -0.055176301 -0.11472459 0.17983254 -0.23063685 -233.83482 0 166100 -233.83482 -233.83482 9.582101e-05 -0.016614304 0.023291033 -0.0063892652 -233.83482 0 166200 -233.83482 -233.83482 -9.5247516e-05 -0.00010066011 -8.197065e-05 -0.00010311179 -233.83482 0 166300 -233.83482 -233.83482 2.5002827e-08 -3.0412819e-06 1.0970316e-06 2.0192588e-06 -233.83482 0 166347 -233.83482 -233.83482 9.9183747e-10 4.6853448e-09 8.7274234e-10 -2.5825748e-09 -233.83482 0 Loop time of 8.47909 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.834349712 -233.834823962 -233.834823962 Force two-norm initial, final = 0.609732 6.6836e-11 Force max component initial, final = 0.417542 1.42728e-11 Final line search alpha, max atom move = 1 1.42728e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6452 | 7.6452 | 7.6452 | 0.0 | 90.17 Neigh | 0.20794 | 0.20794 | 0.20794 | 0.0 | 2.45 Comm | 0.10993 | 0.10993 | 0.10993 | 0.0 | 1.30 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0012906 | 0.0012906 | 0.0012906 | 0.0 | 0.02 Other | | 0.5144 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27619 ave 27619 max 27619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27619 Ave neighs/atom = 238.095 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 : 166347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166347 -233.79172 -233.79172 43.119973 -198.25638 161.37038 166.24592 -233.79172 0 166400 -233.7926 -233.7926 1.7288685 1.116899 2.0910282 1.9786784 -233.7926 0 166500 -233.79262 -233.79262 0.86267637 0.40783391 2.0902954 0.089899798 -233.79262 0 166600 -233.79262 -233.79262 0.036208711 0.03560709 0.029399793 0.043619251 -233.79262 0 166654 -233.79262 -233.79262 -0.018794019 -0.014168468 -0.017589754 -0.024623837 -233.79262 0 Loop time of 4.45263 on 1 procs for 307 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.791717475 -233.792622436 -233.792622436 Force two-norm initial, final = 0.671331 8.69483e-05 Force max component initial, final = 0.432617 5.37275e-05 Final line search alpha, max atom move = 1 5.37275e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6914 | 3.6914 | 3.6914 | 0.0 | 82.90 Neigh | 0.3596 | 0.3596 | 0.3596 | 0.0 | 8.08 Comm | 0.10309 | 0.10309 | 0.10309 | 0.0 | 2.32 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.01 Other | | 0.2978 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27787 ave 27787 max 27787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27787 Ave neighs/atom = 239.543 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 : 166654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166654 -233.7423 -233.7423 48.149874 -191.77712 143.2369 192.98983 -233.7423 0 166700 -233.74339 -233.74339 -1.1007363 3.1113215 -3.1662895 -3.2472408 -233.74339 0 166800 -233.74344 -233.74344 0.041190486 1.2103022 -0.48797827 -0.5987525 -233.74344 0 166900 -233.74344 -233.74344 0.23923674 -0.040734011 0.40629124 0.35215299 -233.74344 0 167000 -233.74344 -233.74344 0.072216167 0.012507729 0.079443217 0.12469756 -233.74344 0 167100 -233.74344 -233.74344 0.054620779 0.10044715 -0.010861337 0.074276525 -233.74344 0 167200 -233.74344 -233.74344 -0.0008892385 0.0023938324 -0.0058983366 0.00083678873 -233.74344 0 167300 -233.74344 -233.74344 0.00019436566 9.1934747e-06 0.00033465381 0.00023924968 -233.74344 0 167400 -233.74344 -233.74344 -1.3351984e-05 -2.9892218e-05 2.8890351e-06 -1.3052768e-05 -233.74344 0 167500 -233.74344 -233.74344 -8.7612922e-09 -1.2687237e-08 -2.0821654e-08 7.2250151e-09 -233.74344 0 167581 -233.74344 -233.74344 -2.8557095e-10 1.009284e-10 -5.8131834e-10 -3.7632292e-10 -233.74344 0 Loop time of 12.7851 on 1 procs for 927 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.742302299 -233.743441095 -233.743441095 Force two-norm initial, final = 0.678935 2.29847e-12 Force max component initial, final = 0.42117 1.26851e-12 Final line search alpha, max atom move = 1 1.26851e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.126 | 11.126 | 11.126 | 0.0 | 87.02 Neigh | 0.52425 | 0.52425 | 0.52425 | 0.0 | 4.10 Comm | 0.38675 | 0.38675 | 0.38675 | 0.0 | 3.03 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.00 Modify | 0.042779 | 0.042779 | 0.042779 | 0.0 | 0.33 Other | | 0.7054 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27800 ave 27800 max 27800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27800 Ave neighs/atom = 239.655 Neighbor list builds = 79 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 : 167581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167581 -233.69312 -233.69312 48.573889 -171.04388 122.4586 194.30695 -233.69312 0 167600 -233.69408 -233.69408 -2.9558315 -6.3104348 -2.6803464 0.12328688 -233.69408 0 167700 -233.69423 -233.69423 -0.17293457 -0.30282827 -0.096270891 -0.11970454 -233.69423 0 167800 -233.69423 -233.69423 -0.073737878 -0.058530406 -0.13818636 -0.024496867 -233.69423 0 167900 -233.69423 -233.69423 -0.00046734116 -0.00017587976 -0.00058748047 -0.00063866325 -233.69423 0 168000 -233.69423 -233.69423 2.0428992e-08 -1.5516399e-06 -1.6179843e-06 3.2309112e-06 -233.69423 0 168100 -233.69423 -233.69423 -4.3070969e-09 -1.5051279e-07 5.8427748e-08 7.9163753e-08 -233.69423 0 168200 -233.69423 -233.69423 -6.6359246e-10 3.0646459e-08 -1.6347477e-08 -1.628976e-08 -233.69423 0 168232 -233.69423 -233.69423 -8.4226389e-09 -1.8537655e-08 -3.723315e-09 -3.0069464e-09 -233.69423 0 Loop time of 9.07306 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.693118279 -233.694228827 -233.694228827 Force two-norm initial, final = 0.633544 4.24513e-11 Force max component initial, final = 0.424094 4.04759e-11 Final line search alpha, max atom move = 1 4.04759e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7411 | 7.7411 | 7.7411 | 0.0 | 85.32 Neigh | 0.35043 | 0.35043 | 0.35043 | 0.0 | 3.86 Comm | 0.34649 | 0.34649 | 0.34649 | 0.0 | 3.82 Output | 0.020683 | 0.020683 | 0.020683 | 0.0 | 0.23 Modify | 0.0014029 | 0.0014029 | 0.0014029 | 0.0 | 0.02 Other | | 0.613 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27798 ave 27798 max 27798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27798 Ave neighs/atom = 239.638 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 : 168232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168232 -233.64957 -233.64957 41.486595 -141.12394 97.797502 167.78622 -233.64957 0 168300 -233.65039 -233.65039 -5.7677354 -2.9967475 -11.655544 -2.6509147 -233.65039 0 168400 -233.65042 -233.65042 -0.061119329 -0.63890617 0.035788736 0.41975944 -233.65042 0 168500 -233.65042 -233.65042 -0.11555045 -0.26618299 0.45331064 -0.53377899 -233.65042 0 168600 -233.65042 -233.65042 -0.085114763 -0.1593338 -0.058147903 -0.037862583 -233.65042 0 168690 -233.65042 -233.65042 -7.5713788e-06 -5.0646183e-05 -7.6422625e-06 3.557431e-05 -233.65042 0 Loop time of 6.48146 on 1 procs for 458 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.649567336 -233.650417006 -233.650417006 Force two-norm initial, final = 0.532012 4.59338e-07 Force max component initial, final = 0.366254 1.2021e-07 Final line search alpha, max atom move = 1 1.2021e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6372 | 5.6372 | 5.6372 | 0.0 | 86.97 Neigh | 0.3776 | 0.3776 | 0.3776 | 0.0 | 5.83 Comm | 0.1642 | 0.1642 | 0.1642 | 0.0 | 2.53 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.02 Other | | 0.3013 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27806 ave 27806 max 27806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27806 Ave neighs/atom = 239.707 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 : 168690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168690 -233.61561 -233.61561 33.366939 -104.64413 71.215941 133.529 -233.61561 0 168700 -233.61602 -233.61602 2.8628417 8.434542 -2.7572353 2.9112184 -233.61602 0 168800 -233.61613 -233.61613 -0.46641149 -0.81472597 0.1059175 -0.69042599 -233.61613 0 168900 -233.61613 -233.61613 -0.44170856 -0.012960946 -0.83096845 -0.48119628 -233.61613 0 169000 -233.61613 -233.61613 -0.068983568 -0.040229557 -0.13618669 -0.030534453 -233.61613 0 169100 -233.61613 -233.61613 -0.00013145471 -0.00031531508 -0.00032833693 0.00024928788 -233.61613 0 169200 -233.61613 -233.61613 -2.9823908e-09 2.9913366e-09 -2.3859539e-08 1.192103e-08 -233.61613 0 169300 -233.61613 -233.61613 7.1883537e-09 3.4573153e-08 1.7634145e-08 -3.0642236e-08 -233.61613 0 169399 -233.61613 -233.61613 -2.4582786e-09 -9.8859681e-10 -1.400434e-09 -4.985805e-09 -233.61613 0 Loop time of 9.85583 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.615610542 -233.61613189 -233.61613189 Force two-norm initial, final = 0.408072 1.15877e-11 Force max component initial, final = 0.291506 1.08838e-11 Final line search alpha, max atom move = 1 1.08838e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6957 | 8.6957 | 8.6957 | 0.0 | 88.23 Neigh | 0.34653 | 0.34653 | 0.34653 | 0.0 | 3.52 Comm | 0.20634 | 0.20634 | 0.20634 | 0.0 | 2.09 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0015161 | 0.0015161 | 0.0015161 | 0.0 | 0.02 Other | | 0.6055 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27825 ave 27825 max 27825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27825 Ave neighs/atom = 239.871 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169399 -233.5938 -233.5938 22.42751 -63.635248 46.61401 84.303768 -233.5938 0 169400 -233.59382 -233.59382 -19.868611 -26.608529 -6.7440019 -26.253302 -233.59382 0 169500 -233.59401 -233.59401 -0.020461261 0.17080604 0.12643599 -0.35862582 -233.59401 0 169600 -233.59401 -233.59401 -0.17597034 -0.17753165 -0.23570517 -0.11467421 -233.59401 0 169700 -233.59401 -233.59401 0.23621037 0.14786172 0.29767689 0.26309249 -233.59401 0 169800 -233.59401 -233.59401 0.046498876 0.025383535 0.072573247 0.041539846 -233.59401 0 169900 -233.59401 -233.59401 1.4696723e-05 7.9886213e-05 -6.8607894e-05 3.2811849e-05 -233.59401 0 170000 -233.59401 -233.59401 4.5943363e-07 2.0368401e-06 -3.4821706e-06 2.8236314e-06 -233.59401 0 170083 -233.59401 -233.59401 -7.4433788e-07 -1.6230358e-07 -1.3498575e-06 -7.2085258e-07 -233.59401 0 Loop time of 9.35163 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 = -233.593797623 -233.594013811 -233.594013811 Force two-norm initial, final = 0.256336 3.3666e-09 Force max component initial, final = 0.184059 2.94712e-09 Final line search alpha, max atom move = 1 2.94712e-09 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.394 | 8.394 | 8.394 | 0.0 | 89.76 Neigh | 0.22095 | 0.22095 | 0.22095 | 0.0 | 2.36 Comm | 0.1377 | 0.1377 | 0.1377 | 0.0 | 1.47 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.017705 | 0.017705 | 0.017705 | 0.0 | 0.19 Other | | 0.5809 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27843 ave 27843 max 27843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27843 Ave neighs/atom = 240.026 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 : 170083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170083 -233.58583 -233.58583 12.041405 -18.758858 18.622616 36.260458 -233.58583 0 170100 -233.58586 -233.58586 2.018563 2.0642032 2.6097771 1.3817087 -233.58586 0 170200 -233.58587 -233.58587 -0.13590879 0.0765716 -0.27667913 -0.20761883 -233.58587 0 170300 -233.58587 -233.58587 0.14334606 -0.060895852 0.32184253 0.16909151 -233.58587 0 170400 -233.58587 -233.58587 0.031784673 0.05507831 0.020248598 0.020027112 -233.58587 0 170500 -233.58587 -233.58587 -0.00081557556 -0.0023827654 -0.0015183794 0.0014544181 -233.58587 0 170600 -233.58587 -233.58587 0.00014133015 0.00012894362 0.00010829699 0.00018674983 -233.58587 0 170700 -233.58587 -233.58587 -1.7981558e-07 -2.5490814e-07 1.0612234e-06 -1.345762e-06 -233.58587 0 170707 -233.58587 -233.58587 3.4207776e-07 2.2636063e-07 3.5226152e-07 4.4761113e-07 -233.58587 0 Loop time of 8.41469 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 = -233.585828902 -233.58586926 -233.58586926 Force two-norm initial, final = 0.0999031 3.11938e-09 Force max component initial, final = 0.0791714 9.77311e-10 Final line search alpha, max atom move = 1 9.77311e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5323 | 7.5323 | 7.5323 | 0.0 | 89.51 Neigh | 0.09036 | 0.09036 | 0.09036 | 0.0 | 1.07 Comm | 0.1901 | 0.1901 | 0.1901 | 0.0 | 2.26 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0013442 | 0.0013442 | 0.0013442 | 0.0 | 0.02 Other | | 0.6003 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27865 ave 27865 max 27865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27865 Ave neighs/atom = 240.216 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 : 170707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170707 -233.59216 -233.59216 -5.6149955 23.17907 -13.621819 -26.402238 -233.59216 0 170800 -233.59218 -233.59218 0.28749147 0.014426362 0.33164346 0.51640459 -233.59218 0 170900 -233.59219 -233.59219 -0.23404351 -0.35708045 -0.11504841 -0.23000166 -233.59219 0 171000 -233.59219 -233.59219 -0.026482065 -0.097522832 0.076546079 -0.058469441 -233.59219 0 171100 -233.59219 -233.59219 0.1018632 0.17354441 -0.068946794 0.200992 -233.59219 0 171200 -233.59219 -233.59219 0.00061919663 0.00261263 -0.0013666825 0.00061164241 -233.59219 0 171300 -233.59219 -233.59219 -0.0035612226 -0.0079619472 0.00052788343 -0.0032496041 -233.59219 0 171314 -233.59219 -233.59219 -0.00091248765 -0.0023556352 -0.0036041708 0.003222343 -233.59219 0 Loop time of 8.22911 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.592158914 -233.592185301 -233.592185301 Force two-norm initial, final = 0.0836652 1.26899e-05 Force max component initial, final = 0.0576486 7.86965e-06 Final line search alpha, max atom move = 1 7.86965e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3366 | 7.3366 | 7.3366 | 0.0 | 89.15 Neigh | 0.10854 | 0.10854 | 0.10854 | 0.0 | 1.32 Comm | 0.22988 | 0.22988 | 0.22988 | 0.0 | 2.79 Output | 0.016587 | 0.016587 | 0.016587 | 0.0 | 0.20 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.01 Other | | 0.5363 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 171314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171314 -233.61244 -233.61244 -19.334859 58.650723 -39.472821 -77.182479 -233.61244 0 171400 -233.61262 -233.61262 -0.23144138 -0.24910389 -0.33866962 -0.10655064 -233.61262 0 171500 -233.61262 -233.61262 0.22771065 0.42214234 -0.012206233 0.27319583 -233.61262 0 171600 -233.61262 -233.61262 0.005925521 0.0053457862 -0.0011067461 0.013537523 -233.61262 0 171700 -233.61262 -233.61262 -0.0060851746 -0.0045393503 -0.0083578022 -0.0053583711 -233.61262 0 171706 -233.61262 -233.61262 -0.00065670859 -0.0016512027 0.0070154153 -0.0073343384 -233.61262 0 Loop time of 5.51305 on 1 procs for 392 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.612439735 -233.612621468 -233.612621468 Force two-norm initial, final = 0.232306 2.25466e-05 Force max component initial, final = 0.168523 1.60146e-05 Final line search alpha, max atom move = 1 1.60146e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.671 | 4.671 | 4.671 | 0.0 | 84.73 Neigh | 0.23194 | 0.23194 | 0.23194 | 0.0 | 4.21 Comm | 0.15519 | 0.15519 | 0.15519 | 0.0 | 2.81 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.02 Other | | 0.4539 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27859 ave 27859 max 27859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27859 Ave neighs/atom = 240.164 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 : 171706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171706 -233.64509 -233.64509 -34.451788 92.30637 -66.682782 -128.97895 -233.64509 0 171800 -233.64556 -233.64556 0.094686063 -1.7724878 0.1067588 1.9497872 -233.64556 0 171900 -233.64557 -233.64557 0.074534944 0.35397777 -0.22711113 0.096738193 -233.64557 0 172000 -233.64557 -233.64557 0.028075013 0.0016508396 0.040936478 0.04163772 -233.64557 0 172095 -233.64557 -233.64557 0.00024839061 -0.00040345714 0.0011697306 -2.1101688e-05 -233.64557 0 Loop time of 5.43124 on 1 procs for 389 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.645089297 -233.645566227 -233.645566227 Force two-norm initial, final = 0.381546 2.7784e-06 Force max component initial, final = 0.281602 2.55388e-06 Final line search alpha, max atom move = 1 2.55388e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7345 | 4.7345 | 4.7345 | 0.0 | 87.17 Neigh | 0.16187 | 0.16187 | 0.16187 | 0.0 | 2.98 Comm | 0.14606 | 0.14606 | 0.14606 | 0.0 | 2.69 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.021103 | 0.021103 | 0.021103 | 0.0 | 0.39 Other | | 0.3675 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27861 ave 27861 max 27861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27861 Ave neighs/atom = 240.181 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 : 172095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172095 -233.68754 -233.68754 -43.094159 126.49929 -91.371103 -164.41066 -233.68754 0 172100 -233.68805 -233.68805 -84.970853 -35.000675 -145.57654 -74.335342 -233.68805 0 172200 -233.68834 -233.68834 -1.382562 -2.0183737 -1.1978007 -0.93151168 -233.68834 0 172300 -233.68835 -233.68835 -0.021911204 -0.20295068 0.010513295 0.12670377 -233.68835 0 172400 -233.68835 -233.68835 -0.04479884 -0.090984479 -0.012895442 -0.0305166 -233.68835 0 172447 -233.68835 -233.68835 0.0018815796 0.0054163704 -0.0016161898 0.0018445583 -233.68835 0 Loop time of 5.07225 on 1 procs for 352 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.687543509 -233.68834706 -233.68834706 Force two-norm initial, final = 0.502381 3.38657e-05 Force max component initial, final = 0.358929 1.1821e-05 Final line search alpha, max atom move = 1 1.1821e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2696 | 4.2696 | 4.2696 | 0.0 | 84.18 Neigh | 0.27707 | 0.27707 | 0.27707 | 0.0 | 5.46 Comm | 0.085118 | 0.085118 | 0.085118 | 0.0 | 1.68 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.01 Other | | 0.4396 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27883 ave 27883 max 27883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27883 Ave neighs/atom = 240.371 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 : 172447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172447 -233.73608 -233.73608 -48.601495 155.46579 -114.77345 -186.49683 -233.73608 0 172500 -233.73711 -233.73711 3.1990688 20.650197 -18.802054 7.7490635 -233.73711 0 172600 -233.73714 -233.73714 0.027770521 0.37882667 -0.50175695 0.20624183 -233.73714 0 172700 -233.73714 -233.73714 -0.017213924 0.025711668 0.065705243 -0.14305868 -233.73714 0 172800 -233.73714 -233.73714 -0.0032793682 -0.19081222 0.27572765 -0.094753529 -233.73714 0 172900 -233.73714 -233.73714 -0.0086738075 -0.016150805 -0.026401422 0.016530805 -233.73714 0 173000 -233.73714 -233.73714 -0.0010360547 -0.002094098 -0.001305912 0.00029184579 -233.73714 0 173100 -233.73714 -233.73714 -1.3185843e-05 -6.705685e-05 2.1285879e-05 6.2134404e-06 -233.73714 0 173200 -233.73714 -233.73714 -4.9657982e-09 -1.406594e-07 6.4606026e-08 6.1155981e-08 -233.73714 0 173234 -233.73714 -233.73714 -3.0246265e-08 -2.0659921e-07 1.0167786e-07 1.418256e-08 -233.73714 0 Loop time of 10.8794 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.736082853 -233.737144167 -233.737144167 Force two-norm initial, final = 0.594478 5.10725e-10 Force max component initial, final = 0.4071 4.50811e-10 Final line search alpha, max atom move = 1 4.50811e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6313 | 9.6313 | 9.6313 | 0.0 | 88.53 Neigh | 0.23379 | 0.23379 | 0.23379 | 0.0 | 2.15 Comm | 0.27971 | 0.27971 | 0.27971 | 0.0 | 2.57 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0015934 | 0.0015934 | 0.0015934 | 0.0 | 0.01 Other | | 0.7327 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27909 ave 27909 max 27909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27909 Ave neighs/atom = 240.595 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 : 173234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173234 -233.7857 -233.7857 -49.942331 180.26062 -136.13929 -193.94833 -233.7857 0 173300 -233.78682 -233.78682 -0.036075443 -0.15524895 -4.1634609 4.2104836 -233.78682 0 173400 -233.78684 -233.78684 -0.45799048 1.6519938 -2.764086 -0.2618793 -233.78684 0 173500 -233.78684 -233.78684 1.3567809 2.1282045 1.206203 0.73593524 -233.78684 0 173600 -233.78685 -233.78685 -0.96728275 -3.8931202 1.3811152 -0.38984323 -233.78685 0 173700 -233.78685 -233.78685 -0.022849742 0.33064708 -0.21812349 -0.18107282 -233.78685 0 173800 -233.78685 -233.78685 -0.0036702031 -0.22000392 -0.098245829 0.30723914 -233.78685 0 173900 -233.78685 -233.78685 0.023649253 -0.12140097 0.17594474 0.01640399 -233.78685 0 174000 -233.78685 -233.78685 -0.02032695 -0.023251696 -0.016592177 -0.021136979 -233.78685 0 174100 -233.78685 -233.78685 -1.498812e-05 -1.716526e-05 -6.0629144e-05 3.2830044e-05 -233.78685 0 174200 -233.78685 -233.78685 -9.1221658e-09 -6.9846237e-08 -2.0610306e-10 4.2685843e-08 -233.78685 0 174300 -233.78685 -233.78685 1.2340589e-08 -1.4816227e-08 3.5436996e-08 1.6400997e-08 -233.78685 0 174376 -233.78685 -233.78685 6.0736699e-10 1.7451205e-09 3.8804886e-11 3.8175627e-11 -233.78685 0 Loop time of 15.7347 on 1 procs for 1142 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.785701653 -233.786848119 -233.786848119 Force two-norm initial, final = 0.657545 5.15776e-12 Force max component initial, final = 0.423313 3.80726e-12 Final line search alpha, max atom move = 1 3.80726e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.776 | 13.776 | 13.776 | 0.0 | 87.55 Neigh | 0.4602 | 0.4602 | 0.4602 | 0.0 | 2.92 Comm | 0.4791 | 0.4791 | 0.4791 | 0.0 | 3.04 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.0023854 | 0.0023854 | 0.0023854 | 0.0 | 0.02 Other | | 1.017 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 174376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174376 -233.8297 -233.8297 -45.479674 187.65157 -152.61816 -171.47243 -233.8297 0 174400 -233.83052 -233.83052 -15.597219 -19.469333 -13.33554 -13.986783 -233.83052 0 174500 -233.83064 -233.83064 0.29414822 0.52883048 -0.45285384 0.80646802 -233.83064 0 174600 -233.83064 -233.83064 -0.17807221 -0.19675285 -0.34699459 0.0095308261 -233.83064 0 174700 -233.83064 -233.83064 -0.29750006 -0.30547034 -0.4713854 -0.11564444 -233.83064 0 174800 -233.83064 -233.83064 -0.0088188821 -0.022033073 -0.0053822924 0.00095871859 -233.83064 0 174900 -233.83064 -233.83064 0.0011058341 0.0032696635 0.0055306733 -0.0054828345 -233.83064 0 175000 -233.83064 -233.83064 6.9726947e-05 -0.00023334429 1.1871438e-05 0.00043065369 -233.83064 0 175100 -233.83064 -233.83064 2.5955227e-06 -6.0342761e-06 1.1699364e-05 2.1214798e-06 -233.83064 0 175172 -233.83064 -233.83064 -3.1005659e-10 -7.1696333e-10 2.1683143e-10 -4.3003788e-10 -233.83064 0 Loop time of 11.1782 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.829696614 -233.830643643 -233.830643643 Force two-norm initial, final = 0.653166 1.28713e-11 Force max component initial, final = 0.409518 2.84875e-12 Final line search alpha, max atom move = 1 2.84875e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5326 | 9.5326 | 9.5326 | 0.0 | 85.28 Neigh | 0.4564 | 0.4564 | 0.4564 | 0.0 | 4.08 Comm | 0.23696 | 0.23696 | 0.23696 | 0.0 | 2.12 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.022144 | 0.022144 | 0.022144 | 0.0 | 0.20 Other | | 0.9298 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27740 ave 27740 max 27740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27740 Ave neighs/atom = 239.138 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 : 175172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175172 -233.86025 -233.86025 -26.704719 191.32099 -162.35561 -109.07953 -233.86025 0 175200 -233.86072 -233.86072 -4.1307435 -22.946069 7.916955 2.6368834 -233.86072 0 175300 -233.86076 -233.86076 -0.82602413 -0.37924926 -0.31478379 -1.7840393 -233.86076 0 175400 -233.86076 -233.86076 0.06249445 0.12432081 -0.30363808 0.36680062 -233.86076 0 175500 -233.86076 -233.86076 -0.47909903 -0.7650411 0.082114017 -0.75437002 -233.86076 0 175600 -233.86076 -233.86076 -0.0069955712 -0.021005759 0.036907131 -0.036888086 -233.86076 0 175700 -233.86076 -233.86076 -0.00011350358 1.3289994e-05 -0.00010936954 -0.00024443119 -233.86076 0 175800 -233.86076 -233.86076 -7.0105345e-06 -1.3497269e-06 -1.6068589e-05 -3.6132872e-06 -233.86076 0 175900 -233.86076 -233.86076 1.1117345e-08 1.695106e-08 2.180315e-08 -5.4021739e-09 -233.86076 0 176000 -233.86076 -233.86076 -1.5236124e-08 -1.5311054e-08 -6.2017751e-08 3.1620432e-08 -233.86076 0 176045 -233.86076 -233.86076 -1.0461532e-09 -1.4185398e-09 2.0389612e-09 -3.7588809e-09 -233.86076 0 Loop time of 11.9959 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 = -233.860245097 -233.860758689 -233.860758689 Force two-norm initial, final = 0.600252 1.44141e-11 Force max component initial, final = 0.417479 8.20272e-12 Final line search alpha, max atom move = 1 8.20272e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.596 | 10.596 | 10.596 | 0.0 | 88.33 Neigh | 0.24615 | 0.24615 | 0.24615 | 0.0 | 2.05 Comm | 0.31234 | 0.31234 | 0.31234 | 0.0 | 2.60 Output | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.00 Modify | 0.0018318 | 0.0018318 | 0.0018318 | 0.0 | 0.02 Other | | 0.8396 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27747 ave 27747 max 27747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27747 Ave neighs/atom = 239.198 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 : 176045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176045 -233.86919 -233.86919 -7.990607 176.57149 -167.06435 -33.47897 -233.86919 0 176100 -233.86935 -233.86935 -0.56568943 -2.9047287 0.25481896 0.9528415 -233.86935 0 176200 -233.86936 -233.86936 -1.3865885 -0.77877978 -2.2923629 -1.0886228 -233.86936 0 176300 -233.86936 -233.86936 0.039304988 0.040167577 0.044798542 0.032948845 -233.86936 0 176400 -233.86936 -233.86936 0.038536727 0.038696943 0.037757518 0.039155721 -233.86936 0 176500 -233.86936 -233.86936 3.3348335e-06 1.4509329e-05 1.0691896e-05 -1.5196724e-05 -233.86936 0 176570 -233.86936 -233.86936 4.6933724e-07 3.2264503e-07 1.0346365e-06 5.0730157e-08 -233.86936 0 Loop time of 7.21435 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.869185541 -233.869357573 -233.869357573 Force two-norm initial, final = 0.535897 8.41686e-09 Force max component initial, final = 0.385269 2.25815e-09 Final line search alpha, max atom move = 1 2.25815e-09 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5141 | 6.5141 | 6.5141 | 0.0 | 90.29 Neigh | 0.16522 | 0.16522 | 0.16522 | 0.0 | 2.29 Comm | 0.1288 | 0.1288 | 0.1288 | 0.0 | 1.79 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.02 Other | | 0.4049 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27725 ave 27725 max 27725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27725 Ave neighs/atom = 239.009 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 : 176570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176570 -233.85006 -233.85006 21.176171 148.69146 -163.17803 78.015086 -233.85006 0 176600 -233.85033 -233.85033 -3.08827 7.1701871 -7.6358759 -8.7991213 -233.85033 0 176700 -233.85034 -233.85034 0.59803034 1.8407229 0.95008168 -0.99671355 -233.85034 0 176800 -233.85034 -233.85034 -0.023986067 0.42876118 -1.2327619 0.73204247 -233.85034 0 176900 -233.85034 -233.85034 -0.17308855 -0.32004311 0.74172911 -0.94095165 -233.85034 0 177000 -233.85034 -233.85034 -0.016794149 -0.10645621 -0.080555703 0.13662947 -233.85034 0 177100 -233.85034 -233.85034 -0.32804984 -0.35234533 -0.59384365 -0.037960523 -233.85034 0 177200 -233.85034 -233.85034 0.021230871 0.015840537 0.010816447 0.037035628 -233.85034 0 177300 -233.85034 -233.85034 -0.021109479 -0.002679996 -0.019067906 -0.041580533 -233.85034 0 177400 -233.85034 -233.85034 4.1009754e-05 0.0004640568 7.4757525e-05 -0.00041578507 -233.85034 0 177500 -233.85034 -233.85034 -1.998573e-06 2.1240885e-05 -3.243338e-05 5.1967761e-06 -233.85034 0 177595 -233.85034 -233.85034 8.0903454e-08 -3.2153203e-07 4.9645083e-07 6.7791556e-08 -233.85034 0 Loop time of 13.8802 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.850061858 -233.850341171 -233.850341171 Force two-norm initial, final = 0.512693 1.32195e-09 Force max component initial, final = 0.356038 1.08357e-09 Final line search alpha, max atom move = 1 1.08357e-09 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.684 | 12.684 | 12.684 | 0.0 | 91.38 Neigh | 0.14378 | 0.14378 | 0.14378 | 0.0 | 1.04 Comm | 0.23706 | 0.23706 | 0.23706 | 0.0 | 1.71 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.00 Modify | 0.022509 | 0.022509 | 0.022509 | 0.0 | 0.16 Other | | 0.7928 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27730 ave 27730 max 27730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27730 Ave neighs/atom = 239.052 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177595 -233.79945 -233.79945 49.813526 106.7816 -152.20247 194.86144 -233.79945 0 177600 -233.80024 -233.80024 -46.064386 -87.604198 -17.335895 -33.253066 -233.80024 0 177700 -233.80058 -233.80058 4.224445 10.083448 0.43606651 2.1538209 -233.80058 0 177800 -233.80061 -233.80061 -1.1622083 -2.9438288 -0.038443187 -0.50435275 -233.80061 0 177900 -233.80062 -233.80062 -0.46383502 1.1559653 -1.179741 -1.3677294 -233.80062 0 178000 -233.80062 -233.80062 -0.26445997 -0.2724084 -0.93700351 0.416032 -233.80062 0 178100 -233.80062 -233.80062 -0.0063618854 -0.00446337 -0.0054645911 -0.0091576951 -233.80062 0 178200 -233.80062 -233.80062 -0.00087490689 0.0017562684 -0.0017681445 -0.0026128446 -233.80062 0 178300 -233.80062 -233.80062 -7.7365194e-08 -1.6364881e-06 8.6226729e-08 1.3181658e-06 -233.80062 0 178399 -233.80062 -233.80062 1.0915231e-09 -1.4214311e-08 -2.7012222e-08 4.4501103e-08 -233.80062 0 Loop time of 11.7091 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 = -233.799450771 -233.800621965 -233.800621965 Force two-norm initial, final = 0.59726 1.43654e-10 Force max component initial, final = 0.425189 9.70918e-11 Final line search alpha, max atom move = 1 9.70918e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8213 | 9.8213 | 9.8213 | 0.0 | 83.88 Neigh | 0.83753 | 0.83753 | 0.83753 | 0.0 | 7.15 Comm | 0.38604 | 0.38604 | 0.38604 | 0.0 | 3.30 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.022068 | 0.022068 | 0.022068 | 0.0 | 0.19 Other | | 0.6419 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27717 ave 27717 max 27717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27717 Ave neighs/atom = 238.94 Neighbor list builds = 162 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178399 -233.71845 -233.71845 81.837176 57.537679 -131.00435 318.9782 -233.71845 0 178400 -233.71863 -233.71863 -58.308986 -37.410447 -82.067055 -55.449456 -233.71863 0 178500 -233.72128 -233.72128 -2.2430396 6.4991117 2.5217438 -15.749974 -233.72128 0 178600 -233.72131 -233.72131 0.33396542 1.5939353 0.35875839 -0.95079744 -233.72131 0 178700 -233.72131 -233.72131 0.087941888 0.22260716 -0.079552238 0.12077074 -233.72131 0 178800 -233.72131 -233.72131 -0.023611525 -0.03234599 -0.012530398 -0.025958188 -233.72131 0 178900 -233.72131 -233.72131 0.0003391256 -0.0017305298 0.0014526156 0.001295291 -233.72131 0 179000 -233.72131 -233.72131 0.00034013415 0.00024293568 0.00042592397 0.00035154281 -233.72131 0 179100 -233.72131 -233.72131 1.3695861e-06 -5.6594074e-06 1.8276051e-05 -8.5078854e-06 -233.72131 0 179200 -233.72131 -233.72131 1.6605228e-08 2.9163615e-08 2.9058364e-10 2.0361484e-08 -233.72131 0 179250 -233.72131 -233.72131 4.0504428e-09 -2.3523607e-09 9.5541123e-09 4.9495767e-09 -233.72131 0 Loop time of 11.8849 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.718449451 -233.721310507 -233.721310507 Force two-norm initial, final = 0.781936 2.45058e-11 Force max component initial, final = 0.696095 2.08576e-11 Final line search alpha, max atom move = 1 2.08576e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.418 | 10.418 | 10.418 | 0.0 | 87.66 Neigh | 0.45402 | 0.45402 | 0.45402 | 0.0 | 3.82 Comm | 0.2279 | 0.2279 | 0.2279 | 0.0 | 1.92 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.00 Modify | 0.001756 | 0.001756 | 0.001756 | 0.0 | 0.01 Other | | 0.7827 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27719 ave 27719 max 27719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27719 Ave neighs/atom = 238.957 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179250 -233.61255 -233.61255 108.85561 6.8842367 -109.09119 428.77379 -233.61255 0 179300 -233.61721 -233.61721 29.679077 15.436617 49.132922 24.467694 -233.61721 0 179400 -233.61746 -233.61746 0.057808305 -2.4910573 4.7029517 -2.0384695 -233.61746 0 179500 -233.61747 -233.61747 0.022331396 -0.97732087 0.19609731 0.84821775 -233.61747 0 179600 -233.61747 -233.61747 0.22029836 0.96246397 0.33872779 -0.64029669 -233.61747 0 179700 -233.61747 -233.61747 -0.12688889 -0.2466846 0.022473473 -0.15645554 -233.61747 0 179800 -233.61747 -233.61747 -0.0019161449 -0.00055160289 -0.0054122666 0.00021543485 -233.61747 0 179823 -233.61747 -233.61747 6.5792418e-05 -0.00012321582 1.305241e-05 0.00030754067 -233.61747 0 Loop time of 8.47398 on 1 procs for 573 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.612554232 -233.617472379 -233.617472379 Force two-norm initial, final = 0.992259 1.41589e-06 Force max component initial, final = 0.935883 6.71142e-07 Final line search alpha, max atom move = 1 6.71142e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9351 | 6.9351 | 6.9351 | 0.0 | 81.84 Neigh | 0.75958 | 0.75958 | 0.75958 | 0.0 | 8.96 Comm | 0.15983 | 0.15983 | 0.15983 | 0.0 | 1.89 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.01 Other | | 0.6179 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27696 ave 27696 max 27696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27696 Ave neighs/atom = 238.759 Neighbor list builds = 136 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179823 -233.49 -233.49 128.6416 -39.18607 -86.710001 511.82086 -233.49 0 179900 -233.49666 -233.49666 -10.630584 -8.5199018 -6.733728 -16.638124 -233.49666 0 180000 -233.49672 -233.49672 0.21648704 0.10878165 -0.10511745 0.64579692 -233.49672 0 180100 -233.49672 -233.49672 -0.62707147 -0.14587764 -0.7653139 -0.97002287 -233.49672 0 180200 -233.49672 -233.49672 0.25328355 -0.37562963 -0.067638365 1.2031186 -233.49672 0 180300 -233.49673 -233.49673 -0.15388005 -0.12194338 -0.16763579 -0.17206099 -233.49673 0 180400 -233.49673 -233.49673 -0.042957771 -0.035136927 -0.023207673 -0.070528712 -233.49673 0 180500 -233.49673 -233.49673 -0.025121145 -0.048560176 -0.033613303 0.0068100444 -233.49673 0 180600 -233.49673 -233.49673 -0.0025005025 -0.0024625319 -0.0023133732 -0.0027256024 -233.49673 0 180700 -233.49673 -233.49673 -0.00034353437 -0.0003202987 -0.00040102935 -0.00030927507 -233.49673 0 180800 -233.49673 -233.49673 -8.4710894e-07 2.7906657e-06 -6.6053879e-06 1.2733953e-06 -233.49673 0 180836 -233.49673 -233.49673 7.3438202e-08 -1.1511017e-08 2.2504469e-08 2.0932115e-07 -233.49673 0 Loop time of 14.0469 on 1 procs for 1013 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.489997951 -233.496725208 -233.496725208 Force two-norm initial, final = 1.16784 4.84297e-10 Force max component initial, final = 1.11745 4.56917e-10 Final line search alpha, max atom move = 1 4.56917e-10 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.444 | 12.444 | 12.444 | 0.0 | 88.59 Neigh | 0.48091 | 0.48091 | 0.48091 | 0.0 | 3.42 Comm | 0.29446 | 0.29446 | 0.29446 | 0.0 | 2.10 Output | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.00 Modify | 0.0021429 | 0.0021429 | 0.0021429 | 0.0 | 0.02 Other | | 0.8246 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27701 ave 27701 max 27701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27701 Ave neighs/atom = 238.802 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180836 -233.35954 -233.35954 139.91652 -76.002172 -66.137995 561.88972 -233.35954 0 180900 -233.36708 -233.36708 -0.95043258 -3.3650021 -8.2518925 8.7655969 -233.36708 0 181000 -233.36735 -233.36735 -2.2882344 -3.7344183 -3.1838004 0.053515608 -233.36735 0 181100 -233.36737 -233.36737 -0.026385876 -0.18275096 -0.10363505 0.20722839 -233.36737 0 181200 -233.36737 -233.36737 0.014378465 -0.0096146056 0.0163703 0.0363797 -233.36737 0 181293 -233.36737 -233.36737 0.01659677 0.02972587 -0.010810241 0.030874683 -233.36737 0 Loop time of 7.0954 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.359544955 -233.367366804 -233.367366804 Force two-norm initial, final = 1.28022 9.67481e-05 Force max component initial, final = 1.22717 6.74179e-05 Final line search alpha, max atom move = 1 6.74179e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5777 | 5.5777 | 5.5777 | 0.0 | 78.61 Neigh | 0.86261 | 0.86261 | 0.86261 | 0.0 | 12.16 Comm | 0.22531 | 0.22531 | 0.22531 | 0.0 | 3.18 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.021332 | 0.021332 | 0.021332 | 0.0 | 0.30 Other | | 0.4083 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27693 ave 27693 max 27693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27693 Ave neighs/atom = 238.733 Neighbor list builds = 166 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181293 -233.22905 -233.22905 142.75182 -101.75935 -47.317897 577.3327 -233.22905 0 181300 -233.23445 -233.23445 -16.466195 -53.122652 3.3211369 0.40292946 -233.23445 0 181400 -233.23705 -233.23705 0.72862072 -2.628514 3.4167969 1.3975792 -233.23705 0 181500 -233.23708 -233.23708 3.8435522 3.4308639 2.9032013 5.1965913 -233.23708 0 181600 -233.23708 -233.23708 0.080743157 0.67837901 -0.22122877 -0.21492077 -233.23708 0 181700 -233.23708 -233.23708 -0.46455579 -0.029366271 -0.89897289 -0.46532822 -233.23708 0 181800 -233.23708 -233.23708 0.0031865447 0.0051427706 -0.0009965509 0.0054134143 -233.23708 0 181900 -233.23708 -233.23708 0.00070245493 -0.0079650968 0.011640343 -0.0015678813 -233.23708 0 182000 -233.23708 -233.23708 -7.5524565e-05 0.0007930601 -0.00086744963 -0.00015218417 -233.23708 0 182077 -233.23708 -233.23708 5.5973255e-07 1.4784533e-07 2.0509359e-06 -5.1958361e-07 -233.23708 0 Loop time of 11.1509 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.229049684 -233.237081521 -233.237081521 Force two-norm initial, final = 1.31856 3.08092e-08 Force max component initial, final = 1.26137 6.06084e-09 Final line search alpha, max atom move = 1 6.06084e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7246 | 9.7246 | 9.7246 | 0.0 | 87.21 Neigh | 0.60074 | 0.60074 | 0.60074 | 0.0 | 5.39 Comm | 0.25885 | 0.25885 | 0.25885 | 0.0 | 2.32 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.001626 | 0.001626 | 0.001626 | 0.0 | 0.01 Other | | 0.5648 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 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 : 182077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182077 -233.10461 -233.10461 134.05559 -123.67522 -36.295947 562.13796 -233.10461 0 182100 -233.1111 -233.1111 -0.60157492 -33.413326 21.095348 10.513253 -233.1111 0 182200 -233.11205 -233.11205 -0.81996368 0.64216925 -0.99584567 -2.1062146 -233.11205 0 182300 -233.11206 -233.11206 0.017102772 0.39740936 0.37337482 -0.71947587 -233.11206 0 182400 -233.11206 -233.11206 0.47493294 0.31036488 -0.6044269 1.7188609 -233.11206 0 182500 -233.11207 -233.11207 -0.025137002 0.13742317 -0.031914674 -0.18091951 -233.11207 0 182600 -233.11207 -233.11207 0.012908589 -0.052415935 -7.8602244e-05 0.091220303 -233.11207 0 182700 -233.11207 -233.11207 0.0096816667 -0.006068965 -0.014168663 0.049282628 -233.11207 0 182800 -233.11207 -233.11207 0.015196723 0.017267028 0.021836871 0.0064862692 -233.11207 0 182899 -233.11207 -233.11207 -0.00018714646 -0.0012181693 0.00080981949 -0.00015308951 -233.11207 0 Loop time of 11.7158 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.104610318 -233.11206579 -233.11206579 Force two-norm initial, final = 1.29237 3.22081e-06 Force max component initial, final = 1.22866 2.66412e-06 Final line search alpha, max atom move = 1 2.66412e-06 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.142 | 10.142 | 10.142 | 0.0 | 86.57 Neigh | 0.67385 | 0.67385 | 0.67385 | 0.0 | 5.75 Comm | 0.24528 | 0.24528 | 0.24528 | 0.0 | 2.09 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0017424 | 0.0017424 | 0.0017424 | 0.0 | 0.01 Other | | 0.6526 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182899 -232.9905 -232.9905 130.21835 -120.78854 -23.853479 535.29708 -232.9905 0 182900 -232.99092 -232.99092 -83.346013 -105.37839 -73.511717 -71.147936 -232.99092 0 183000 -232.99696 -232.99696 -1.8313864 2.2571818 -4.2190741 -3.5322668 -232.99696 0 183100 -232.99701 -232.99701 0.27319636 0.34209126 0.1782979 0.29919993 -232.99701 0 183200 -232.99701 -232.99701 -0.052407115 -0.095586373 -0.2409566 0.17932163 -232.99701 0 183300 -232.99701 -232.99701 -0.50074447 -0.94274376 -0.27356314 -0.28592651 -232.99701 0 183400 -232.99701 -232.99701 -0.007232526 0.013858302 -0.015503752 -0.020052128 -232.99701 0 183421 -232.99701 -232.99701 0.0032244997 0.0001611898 0.0097677705 -0.00025546109 -232.99701 0 Loop time of 7.65203 on 1 procs for 522 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.99049634 -232.9970117 -232.9970117 Force two-norm initial, final = 1.22979 2.21698e-05 Force max component initial, final = 1.17044 2.13644e-05 Final line search alpha, max atom move = 1 2.13644e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4339 | 6.4339 | 6.4339 | 0.0 | 84.08 Neigh | 0.57007 | 0.57007 | 0.57007 | 0.0 | 7.45 Comm | 0.15956 | 0.15956 | 0.15956 | 0.0 | 2.09 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.01 Other | | 0.4872 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27612 ave 27612 max 27612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27612 Ave neighs/atom = 238.034 Neighbor list builds = 114 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 : 183421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183421 -232.89001 -232.89001 116.07882 -111.69612 -17.190948 477.12353 -232.89001 0 183500 -232.8951 -232.8951 18.68996 1.7080584 25.735152 28.626669 -232.8951 0 183600 -232.89521 -232.89521 -2.2866424 -2.2519596 -6.2141038 1.6061363 -232.89521 0 183700 -232.89522 -232.89522 -0.059930966 0.03287317 -0.025179434 -0.18748663 -232.89522 0 183800 -232.89522 -232.89522 -0.14469952 -0.16723142 -0.10588911 -0.16097802 -232.89522 0 183900 -232.89522 -232.89522 -0.096620375 -0.16874744 -0.044467703 -0.076645984 -232.89522 0 184000 -232.89522 -232.89522 -0.0058748736 0.0039543227 0.00013081162 -0.021709755 -232.89522 0 184100 -232.89522 -232.89522 -0.0022184005 0.0021374684 0.012331707 -0.021124377 -232.89522 0 184200 -232.89522 -232.89522 -1.8264803e-05 9.3112956e-05 -0.00012147648 -2.6430879e-05 -232.89522 0 184300 -232.89522 -232.89522 -2.1899094e-07 -9.5774365e-08 -3.2065269e-07 -2.4054577e-07 -232.89522 0 184400 -232.89522 -232.89522 2.7154226e-09 1.0210597e-08 -3.8568067e-09 1.7924777e-09 -232.89522 0 184500 -232.89522 -232.89522 -5.9207279e-09 -5.2618034e-09 4.1389084e-10 -1.2914271e-08 -232.89522 0 184557 -232.89522 -232.89522 5.7025698e-10 -5.0571239e-10 -5.9026547e-10 2.8067488e-09 -232.89522 0 Loop time of 16.0228 on 1 procs for 1136 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.890007434 -232.895215395 -232.895215395 Force two-norm initial, final = 1.09794 6.61149e-12 Force max component initial, final = 1.04366 6.13898e-12 Final line search alpha, max atom move = 1 6.13898e-12 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.689 | 13.689 | 13.689 | 0.0 | 85.43 Neigh | 0.68005 | 0.68005 | 0.68005 | 0.0 | 4.24 Comm | 0.56588 | 0.56588 | 0.56588 | 0.0 | 3.53 Output | 0.020863 | 0.020863 | 0.020863 | 0.0 | 0.13 Modify | 0.0023403 | 0.0023403 | 0.0023403 | 0.0 | 0.01 Other | | 1.065 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27574 ave 27574 max 27574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27574 Ave neighs/atom = 237.707 Neighbor list builds = 140 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 : 184557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184557 -232.80475 -232.80475 97.692403 -102.01729 -12.836737 407.93124 -232.80475 0 184600 -232.80823 -232.80823 2.7695104 -0.36985462 11.543504 -2.8651178 -232.80823 0 184700 -232.80851 -232.80851 1.5262937 3.6756796 2.3078566 -1.4046551 -232.80851 0 184800 -232.80851 -232.80851 0.2423374 0.8569002 0.043704959 -0.17359297 -232.80851 0 184900 -232.80852 -232.80852 -0.022130692 -0.036613253 -0.065185248 0.035406425 -232.80852 0 185000 -232.80852 -232.80852 0.019388615 0.013737192 0.03057365 0.013855004 -232.80852 0 185100 -232.80852 -232.80852 -0.00034572106 0.0013559978 2.2868879e-05 -0.0024160299 -232.80852 0 185200 -232.80852 -232.80852 -5.1384103e-05 -4.8418488e-05 -5.4821812e-05 -5.0912008e-05 -232.80852 0 185300 -232.80852 -232.80852 -2.9653076e-08 2.9899934e-06 1.2293072e-05 -1.5372024e-05 -232.80852 0 185350 -232.80852 -232.80852 -1.3855e-08 -8.4424373e-09 -1.0111641e-08 -2.3010921e-08 -232.80852 0 Loop time of 11.1925 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 = -232.804749986 -232.808515152 -232.808515152 Force two-norm initial, final = 0.941996 7.53494e-11 Force max component initial, final = 0.892633 5.03495e-11 Final line search alpha, max atom move = 1 5.03495e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7975 | 9.7975 | 9.7975 | 0.0 | 87.54 Neigh | 0.46943 | 0.46943 | 0.46943 | 0.0 | 4.19 Comm | 0.18979 | 0.18979 | 0.18979 | 0.0 | 1.70 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0016859 | 0.0016859 | 0.0016859 | 0.0 | 0.02 Other | | 0.7338 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27687 ave 27687 max 27687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27687 Ave neighs/atom = 238.681 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185350 -232.73556 -232.73556 80.38271 -87.405069 -10.186527 338.73973 -232.73556 0 185400 -232.73802 -232.73802 -1.2209892 -3.3566926 0.051444959 -0.35772 -232.73802 0 185500 -232.73809 -232.73809 0.26246903 0.0034822891 0.60318753 0.18073728 -232.73809 0 185600 -232.73809 -232.73809 0.46336225 0.53445061 -0.28547878 1.1411149 -232.73809 0 185700 -232.73809 -232.73809 0.23110875 0.17987733 0.59039428 -0.076945371 -232.73809 0 185800 -232.73809 -232.73809 -0.011634325 -0.031689347 0.0072700518 -0.01048368 -232.73809 0 185900 -232.73809 -232.73809 -0.00039203804 -0.00048769406 -0.00036796998 -0.00032045008 -232.73809 0 186000 -232.73809 -232.73809 -2.1260631e-06 -7.5444515e-06 -5.1198502e-06 6.2861124e-06 -232.73809 0 186100 -232.73809 -232.73809 3.0226224e-09 2.5439744e-09 3.9995738e-09 2.524319e-09 -232.73809 0 186137 -232.73809 -232.73809 5.0557218e-09 6.6287688e-09 1.4390805e-09 7.099316e-09 -232.73809 0 Loop time of 10.9404 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.735555949 -232.738092078 -232.738092078 Force two-norm initial, final = 0.783078 2.17836e-11 Force max component initial, final = 0.74146 1.55388e-11 Final line search alpha, max atom move = 1 1.55388e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3559 | 9.3559 | 9.3559 | 0.0 | 85.52 Neigh | 0.49543 | 0.49543 | 0.49543 | 0.0 | 4.53 Comm | 0.3383 | 0.3383 | 0.3383 | 0.0 | 3.09 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0016363 | 0.0016363 | 0.0016363 | 0.0 | 0.01 Other | | 0.7489 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27672 ave 27672 max 27672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27672 Ave neighs/atom = 238.552 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186137 -232.68319 -232.68319 59.41581 -72.540345 -7.8649997 258.65277 -232.68319 0 186200 -232.68464 -232.68464 7.7017887 5.7032782 11.281469 6.120619 -232.68464 0 186300 -232.68467 -232.68467 -1.1884385 -1.8004756 -3.5995663 1.8347263 -232.68467 0 186400 -232.68467 -232.68467 0.68919388 0.17209004 -0.083515862 1.9790075 -232.68467 0 186500 -232.68467 -232.68467 -0.97605829 -0.30767517 -1.1827737 -1.437726 -232.68467 0 186600 -232.68467 -232.68467 -0.064560006 -0.11782397 -0.11030444 0.034448393 -232.68467 0 186700 -232.68467 -232.68467 -0.021244141 -0.041914428 -0.013152283 -0.0086657126 -232.68467 0 186800 -232.68467 -232.68467 0.0013921013 -0.022320701 -0.022972276 0.04946928 -232.68467 0 186900 -232.68467 -232.68467 -0.00031031063 -0.001382987 0.0008919678 -0.00043991275 -232.68467 0 186905 -232.68467 -232.68467 0.0009289979 -0.013682644 0.017947981 -0.0014783437 -232.68467 0 Loop time of 10.6082 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.683192631 -232.684668877 -232.684668877 Force two-norm initial, final = 0.601095 4.96498e-05 Force max component initial, final = 0.566307 3.93024e-05 Final line search alpha, max atom move = 1 3.93024e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4463 | 9.4463 | 9.4463 | 0.0 | 89.05 Neigh | 0.23045 | 0.23045 | 0.23045 | 0.0 | 2.17 Comm | 0.23028 | 0.23028 | 0.23028 | 0.0 | 2.17 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.001621 | 0.001621 | 0.001621 | 0.0 | 0.02 Other | | 0.6992 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27652 ave 27652 max 27652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27652 Ave neighs/atom = 238.379 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 : 186905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186905 -232.64794 -232.64794 37.943964 -51.437566 -5.3736666 170.64313 -232.64794 0 187000 -232.64861 -232.64861 -1.3401496 -1.5164704 -1.1766099 -1.3273683 -232.64861 0 187100 -232.64861 -232.64861 -0.19146343 -0.080835634 -0.37794963 -0.11560502 -232.64861 0 187200 -232.64861 -232.64861 0.020889132 -0.24997716 0.25300812 0.059636432 -232.64861 0 187300 -232.64861 -232.64861 0.024946701 0.037296412 0.02239578 0.015147911 -232.64861 0 187400 -232.64861 -232.64861 0.00091204888 0.0016411967 0.00010982546 0.00098512445 -232.64861 0 187500 -232.64861 -232.64861 7.7142243e-05 8.7659834e-05 2.8047318e-05 0.00011571958 -232.64861 0 187567 -232.64861 -232.64861 2.4099387e-07 -2.5471328e-07 4.2493972e-07 5.5275518e-07 -232.64861 0 Loop time of 9.10176 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.647938404 -232.648607883 -232.648607883 Force two-norm initial, final = 0.399148 1.62902e-09 Force max component initial, final = 0.373688 1.21044e-09 Final line search alpha, max atom move = 1 1.21044e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9147 | 7.9147 | 7.9147 | 0.0 | 86.96 Neigh | 0.2579 | 0.2579 | 0.2579 | 0.0 | 2.83 Comm | 0.21497 | 0.21497 | 0.21497 | 0.0 | 2.36 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.017707 | 0.017707 | 0.017707 | 0.0 | 0.19 Other | | 0.6963 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27648 ave 27648 max 27648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27648 Ave neighs/atom = 238.345 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 : 187567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187567 -232.62972 -232.62972 20.943486 -24.520565 -1.2073383 88.558361 -232.62972 0 187600 -232.6299 -232.6299 -6.4005596 -4.6142725 -5.6831682 -8.9042381 -232.6299 0 187700 -232.62991 -232.62991 -0.41785908 -0.52129537 -0.34288945 -0.38939243 -232.62991 0 187800 -232.62991 -232.62991 0.034425247 0.060663909 0.038588947 0.0040228849 -232.62991 0 187900 -232.62991 -232.62991 0.0046427196 0.021598309 -0.011558639 0.0038884892 -232.62991 0 187988 -232.62991 -232.62991 -1.5116926e-05 1.9469888e-05 1.6738424e-05 -8.1559091e-05 -232.62991 0 Loop time of 5.8241 on 1 procs for 421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.62972317 -232.629913274 -232.629913274 Force two-norm initial, final = 0.205994 1.40844e-06 Force max component initial, final = 0.193957 3.63967e-07 Final line search alpha, max atom move = 1 3.63967e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1445 | 5.1445 | 5.1445 | 0.0 | 88.33 Neigh | 0.10875 | 0.10875 | 0.10875 | 0.0 | 1.87 Comm | 0.12771 | 0.12771 | 0.12771 | 0.0 | 2.19 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.02 Other | | 0.4421 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27634 ave 27634 max 27634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27634 Ave neighs/atom = 238.224 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 : 187988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187988 -232.62869 -232.62869 3.0892601 1.6107228 0.063312694 7.5937449 -232.62869 0 188000 -232.6287 -232.6287 -3.6808255 -6.9356815 -4.1790517 0.072256612 -232.6287 0 188100 -232.6287 -232.6287 -0.21283833 -0.49060299 0.42250629 -0.57041828 -232.6287 0 188200 -232.6287 -232.6287 -0.22944869 -0.14643239 -0.19590606 -0.34600764 -232.6287 0 188300 -232.6287 -232.6287 -0.21437451 -0.15318777 -0.18462088 -0.30531488 -232.6287 0 188400 -232.6287 -232.6287 0.18889755 0.20289622 -0.13904878 0.50284522 -232.6287 0 188500 -232.6287 -232.6287 0.0013408713 0.00081854278 0.0014063158 0.0017977553 -232.6287 0 188600 -232.6287 -232.6287 0.0016415847 -0.00058728821 0.0057743217 -0.00026227951 -232.6287 0 188700 -232.6287 -232.6287 2.9198706e-07 5.111429e-06 -2.8704394e-06 -1.3650284e-06 -232.6287 0 188794 -232.6287 -232.6287 -4.9713922e-08 -8.1473237e-08 7.0303718e-09 -7.4698901e-08 -232.6287 0 Loop time of 10.7977 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.628688777 -232.628701082 -232.628701082 Force two-norm initial, final = 0.0203992 2.50187e-10 Force max component initial, final = 0.0166327 1.78454e-10 Final line search alpha, max atom move = 1 1.78454e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7181 | 9.7181 | 9.7181 | 0.0 | 90.00 Neigh | 0.066357 | 0.066357 | 0.066357 | 0.0 | 0.61 Comm | 0.28912 | 0.28912 | 0.28912 | 0.0 | 2.68 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.0016477 | 0.0016477 | 0.0016477 | 0.0 | 0.02 Other | | 0.7222 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 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 : 188794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188794 -232.64484 -232.64484 -16.219496 24.068942 1.2990551 -74.026484 -232.64484 0 188800 -232.64493 -232.64493 -6.1483536 -0.66075719 -21.696596 3.9122924 -232.64493 0 188900 -232.64498 -232.64498 0.10166043 1.7330644 -0.29207822 -1.1360049 -232.64498 0 189000 -232.64498 -232.64498 -0.026307826 -0.23161081 0.16181416 -0.0091268245 -232.64498 0 189100 -232.64498 -232.64498 0.0077333377 -0.034383308 0.010767471 0.046815851 -232.64498 0 189200 -232.64498 -232.64498 -0.00031359185 -0.0015699593 0.00026252712 0.00036665666 -232.64498 0 189300 -232.64498 -232.64498 4.4333536e-07 1.8814543e-05 1.3623607e-05 -3.1108144e-05 -232.64498 0 189345 -232.64498 -232.64498 2.0026057e-09 1.1606936e-08 9.0294784e-08 -9.5893903e-08 -232.64498 0 Loop time of 7.54724 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.64483573 -232.644978883 -232.644978883 Force two-norm initial, final = 0.174637 7.09033e-10 Force max component initial, final = 0.162143 2.10043e-10 Final line search alpha, max atom move = 1 2.10043e-10 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6586 | 6.6586 | 6.6586 | 0.0 | 88.23 Neigh | 0.1923 | 0.1923 | 0.1923 | 0.0 | 2.55 Comm | 0.17122 | 0.17122 | 0.17122 | 0.0 | 2.27 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.02 Other | | 0.5237 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 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 : 189345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189345 -232.67807 -232.67807 -35.869184 43.381324 3.9800535 -154.96893 -232.67807 0 189400 -232.67863 -232.67863 -2.1867866 -3.3314676 -0.57442294 -2.6544692 -232.67863 0 189500 -232.67864 -232.67864 -0.038952348 -0.14086741 -0.060739017 0.084749385 -232.67864 0 189600 -232.67864 -232.67864 -0.06871717 -0.23266904 0.14041624 -0.1138987 -232.67864 0 189700 -232.67864 -232.67864 0.042587014 0.074716968 0.076918813 -0.023874739 -232.67864 0 189800 -232.67864 -232.67864 -0.0037400631 -0.0040125257 -0.0040152865 -0.0031923771 -232.67864 0 189900 -232.67864 -232.67864 -0.0014264298 -0.0016802123 -0.00086663287 -0.0017324443 -232.67864 0 190000 -232.67864 -232.67864 -0.00050911431 -0.00028162304 -0.00069638305 -0.00054933683 -232.67864 0 190100 -232.67864 -232.67864 -6.2034811e-07 2.1565657e-06 -1.0219964e-05 6.2023536e-06 -232.67864 0 190169 -232.67864 -232.67864 -2.7217401e-09 -2.231464e-09 -1.9963923e-09 -3.937364e-09 -232.67864 0 Loop time of 11.2476 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.678067771 -232.678643085 -232.678643085 Force two-norm initial, final = 0.360441 1.37462e-11 Force max component initial, final = 0.339415 8.62384e-12 Final line search alpha, max atom move = 1 8.62384e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.063 | 10.063 | 10.063 | 0.0 | 89.47 Neigh | 0.25243 | 0.25243 | 0.25243 | 0.0 | 2.24 Comm | 0.3505 | 0.3505 | 0.3505 | 0.0 | 3.12 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0018122 | 0.0018122 | 0.0018122 | 0.0 | 0.02 Other | | 0.5791 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 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 : 190169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190169 -232.72839 -232.72839 -54.258894 68.126123 6.9858687 -237.88867 -232.72839 0 190200 -232.72959 -232.72959 -8.8939772 -12.420023 -20.470925 6.2090157 -232.72959 0 190300 -232.7297 -232.7297 -0.23802094 -0.23002398 -0.1024995 -0.38153935 -232.7297 0 190400 -232.7297 -232.7297 -0.47917551 -0.083884871 -0.12029033 -1.2333513 -232.7297 0 190500 -232.7297 -232.7297 -0.008148226 -0.0020394702 -0.025445446 0.0030402381 -232.7297 0 190504 -232.7297 -232.7297 -0.03288236 -0.044366848 -0.020634342 -0.03364589 -232.7297 0 Loop time of 4.90316 on 1 procs for 335 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.728388829 -232.729703127 -232.729703127 Force two-norm initial, final = 0.553477 0.000137011 Force max component initial, final = 0.520962 9.7135e-05 Final line search alpha, max atom move = 1 9.7135e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0599 | 4.0599 | 4.0599 | 0.0 | 82.80 Neigh | 0.32747 | 0.32747 | 0.32747 | 0.0 | 6.68 Comm | 0.22018 | 0.22018 | 0.22018 | 0.0 | 4.49 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.01 Other | | 0.2947 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190504 -232.79559 -232.79559 -75.307926 78.801066 2.606073 -307.33092 -232.79559 0 190600 -232.79784 -232.79784 1.9107123 -6.4516589 5.04836 7.135436 -232.79784 0 190700 -232.79789 -232.79789 2.2306644 1.4398919 3.8337052 1.4183963 -232.79789 0 190800 -232.79789 -232.79789 0.85863197 1.6906877 -0.075291659 0.96049984 -232.79789 0 190900 -232.79789 -232.79789 -0.66002918 -0.82624389 -0.52484203 -0.6290016 -232.79789 0 191000 -232.79789 -232.79789 0.17866117 0.14830419 0.064418103 0.32326121 -232.79789 0 191100 -232.79789 -232.79789 0.1930733 0.034066775 0.32891928 0.21623385 -232.79789 0 191200 -232.79789 -232.79789 0.041144281 0.055851168 0.013920583 0.053661094 -232.79789 0 191300 -232.79789 -232.79789 0.023053036 0.064558742 -0.011924865 0.016525231 -232.79789 0 191333 -232.79789 -232.79789 -0.00066777728 -0.0018929468 7.4238013e-05 -0.00018462308 -232.79789 0 Loop time of 11.7968 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 = -232.795585606 -232.797890094 -232.797890094 Force two-norm initial, final = 0.710119 1.34957e-05 Force max component initial, final = 0.672909 4.14317e-06 Final line search alpha, max atom move = 1 4.14317e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.056 | 10.056 | 10.056 | 0.0 | 85.24 Neigh | 0.75306 | 0.75306 | 0.75306 | 0.0 | 6.38 Comm | 0.27528 | 0.27528 | 0.27528 | 0.0 | 2.33 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0017476 | 0.0017476 | 0.0017476 | 0.0 | 0.01 Other | | 0.7107 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27675 ave 27675 max 27675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27675 Ave neighs/atom = 238.578 Neighbor list builds = 132 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191333 -232.87916 -232.87916 -91.693669 91.120494 8.5915855 -374.79309 -232.87916 0 191400 -232.88246 -232.88246 2.115082 -1.9417946 8.0619231 0.22511745 -232.88246 0 191500 -232.88257 -232.88257 -0.67620504 0.45229868 -2.2013232 -0.2795906 -232.88257 0 191600 -232.88259 -232.88259 -0.70367558 -1.1998171 -0.77144844 -0.13976122 -232.88259 0 191700 -232.88259 -232.88259 0.33260929 -0.29761738 1.6876269 -0.3921817 -232.88259 0 191800 -232.88259 -232.88259 -0.078915111 -0.17935333 0.19208869 -0.2494807 -232.88259 0 191878 -232.88259 -232.88259 0.000281876 0.0010296489 -0.0018657284 0.0016817075 -232.88259 0 Loop time of 8.11177 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 = -232.879158122 -232.882591267 -232.882591267 Force two-norm initial, final = 0.863506 1.26625e-05 Force max component initial, final = 0.820401 4.08298e-06 Final line search alpha, max atom move = 1 4.08298e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5246 | 6.5246 | 6.5246 | 0.0 | 80.43 Neigh | 0.73188 | 0.73188 | 0.73188 | 0.0 | 9.02 Comm | 0.33035 | 0.33035 | 0.33035 | 0.0 | 4.07 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.01 Other | | 0.5237 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27584 ave 27584 max 27584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27584 Ave neighs/atom = 237.793 Neighbor list builds = 144 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 : 191878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191878 -232.97784 -232.97784 -104.4175 102.45879 13.821496 -429.53277 -232.97784 0 191900 -232.98198 -232.98198 -6.0502316 -11.214962 2.6510076 -9.58674 -232.98198 0 192000 -232.98252 -232.98252 -0.79517354 -0.89233102 -1.6970262 0.20383654 -232.98252 0 192100 -232.98252 -232.98252 0.21780003 0.452881 -0.03125467 0.23177375 -232.98252 0 192200 -232.98252 -232.98252 0.10745602 0.210313 0.11217643 -0.00012137528 -232.98252 0 192300 -232.98252 -232.98252 0.027627317 0.22200381 -0.19508307 0.055961205 -232.98252 0 192400 -232.98252 -232.98252 0.00050301198 -0.001933479 0.0082469209 -0.004804406 -232.98252 0 192500 -232.98252 -232.98252 0.0047206116 0.0030467857 -0.0037344252 0.014849474 -232.98252 0 192600 -232.98252 -232.98252 -0.00047436104 -0.00049091437 -0.0004717478 -0.00046042096 -232.98252 0 192700 -232.98252 -232.98252 8.7455492e-09 -1.3983402e-07 -9.4398486e-08 2.6046916e-07 -232.98252 0 192719 -232.98252 -232.98252 -4.7653248e-09 -1.187977e-08 -1.7897404e-08 1.5481199e-08 -232.98252 0 Loop time of 11.6245 on 1 procs for 841 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.977844996 -232.982521406 -232.982521406 Force two-norm initial, final = 0.989263 9.54551e-11 Force max component initial, final = 0.939933 3.91532e-11 Final line search alpha, max atom move = 1 3.91532e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.312 | 10.312 | 10.312 | 0.0 | 88.71 Neigh | 0.33906 | 0.33906 | 0.33906 | 0.0 | 2.92 Comm | 0.2918 | 0.2918 | 0.2918 | 0.0 | 2.51 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.018064 | 0.018064 | 0.018064 | 0.0 | 0.16 Other | | 0.6629 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27598 ave 27598 max 27598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27598 Ave neighs/atom = 237.914 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 : 192719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192719 -233.0899 -233.0899 -112.99646 109.58362 21.976703 -470.54972 -233.0899 0 192800 -233.0956 -233.0956 -18.180786 -12.418772 -25.697769 -16.425818 -233.0956 0 192900 -233.09572 -233.09572 -1.6045577 -0.55432662 -2.7727855 -1.4865609 -233.09572 0 193000 -233.09572 -233.09572 0.24884866 -0.13246916 0.4624666 0.41654854 -233.09572 0 193100 -233.09573 -233.09573 -0.099071656 -0.13357722 -0.078814911 -0.084822842 -233.09573 0 193200 -233.09573 -233.09573 0.085338028 0.13297368 0.082021864 0.041018537 -233.09573 0 193300 -233.09573 -233.09573 -0.057743531 -0.09908034 -0.049849824 -0.024300429 -233.09573 0 193400 -233.09573 -233.09573 0.0061754976 0.011176995 0.012993674 -0.0056441756 -233.09573 0 193500 -233.09573 -233.09573 0.0014388814 -0.00087156368 0.0035831375 0.0016050703 -233.09573 0 193600 -233.09573 -233.09573 9.4185416e-06 1.5285223e-05 1.7217365e-05 -4.2469629e-06 -233.09573 0 193626 -233.09573 -233.09573 4.3566643e-06 4.8764789e-06 4.5757138e-06 3.6178e-06 -233.09573 0 Loop time of 12.9214 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.089902584 -233.09572539 -233.09572539 Force two-norm initial, final = 1.08362 1.66462e-08 Force max component initial, final = 1.02932 1.06614e-08 Final line search alpha, max atom move = 1 1.06614e-08 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.695 | 10.695 | 10.695 | 0.0 | 82.77 Neigh | 0.8605 | 0.8605 | 0.8605 | 0.0 | 6.66 Comm | 0.33765 | 0.33765 | 0.33765 | 0.0 | 2.61 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0019205 | 0.0019205 | 0.0019205 | 0.0 | 0.01 Other | | 1.026 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27610 ave 27610 max 27610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27610 Ave neighs/atom = 238.017 Neighbor list builds = 148 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 : 193626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193626 -233.21245 -233.21245 -121.71118 108.51878 32.939628 -506.59195 -233.21245 0 193700 -233.21915 -233.21915 10.084017 28.397625 4.9874282 -3.1330022 -233.21915 0 193800 -233.21929 -233.21929 0.12884486 2.1969716 -0.86660698 -0.94383001 -233.21929 0 193900 -233.21929 -233.21929 0.01039423 -0.0013569503 -0.046440739 0.07898038 -233.21929 0 194000 -233.21929 -233.21929 -0.011335332 0.034049248 -0.02340939 -0.044645852 -233.21929 0 194100 -233.21929 -233.21929 0.0086680496 -0.0034189679 0.018331606 0.011091511 -233.21929 0 194200 -233.21929 -233.21929 3.2051531e-05 1.8386011e-05 4.6598444e-05 3.1170138e-05 -233.21929 0 194300 -233.21929 -233.21929 8.0490153e-07 7.0161667e-07 1.0203547e-06 6.9273319e-07 -233.21929 0 194377 -233.21929 -233.21929 9.0163269e-09 1.0328312e-08 1.8697603e-09 1.4850908e-08 -233.21929 0 Loop time of 10.743 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.212450907 -233.219287767 -233.219287767 Force two-norm initial, final = 1.16299 4.36878e-11 Force max component initial, final = 1.10775 3.24784e-11 Final line search alpha, max atom move = 1 3.24784e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0009 | 9.0009 | 9.0009 | 0.0 | 83.78 Neigh | 0.64441 | 0.64441 | 0.64441 | 0.0 | 6.00 Comm | 0.40141 | 0.40141 | 0.40141 | 0.0 | 3.74 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0016127 | 0.0016127 | 0.0016127 | 0.0 | 0.02 Other | | 0.6944 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27621 ave 27621 max 27621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27621 Ave neighs/atom = 238.112 Neighbor list builds = 129 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 : 194377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194377 -233.34148 -233.34148 -126.06072 94.687897 42.03571 -514.90575 -233.34148 0 194400 -233.34779 -233.34779 -26.051674 34.268293 -49.693224 -62.730092 -233.34779 0 194500 -233.34881 -233.34881 4.9155002 3.7579208 4.4332886 6.5552912 -233.34881 0 194600 -233.34886 -233.34886 0.7506103 1.8237583 0.56413387 -0.13606131 -233.34886 0 194700 -233.34886 -233.34886 -0.6551562 -1.1730767 0.00032527366 -0.79271719 -233.34886 0 194800 -233.34886 -233.34886 -0.027441283 -0.023645635 -0.025329832 -0.033348384 -233.34886 0 194900 -233.34886 -233.34886 0.0015604727 0.019583573 -0.027328496 0.01242634 -233.34886 0 195000 -233.34886 -233.34886 0.00087126698 0.00068006897 0.0018230855 0.00011064642 -233.34886 0 195100 -233.34886 -233.34886 1.8126202e-05 -0.00021944763 0.00020939986 6.442638e-05 -233.34886 0 195200 -233.34886 -233.34886 9.4884677e-09 1.0759418e-08 9.0258799e-09 8.6801053e-09 -233.34886 0 195298 -233.34886 -233.34886 -2.0352253e-08 -2.4871341e-08 -2.8067923e-08 -8.1174962e-09 -233.34886 0 Loop time of 13.1549 on 1 procs for 921 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.34148444 -233.348858154 -233.348858154 Force two-norm initial, final = 1.17768 8.39566e-11 Force max component initial, final = 1.12549 6.13293e-11 Final line search alpha, max atom move = 1 6.13293e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.043 | 11.043 | 11.043 | 0.0 | 83.94 Neigh | 0.61753 | 0.61753 | 0.61753 | 0.0 | 4.69 Comm | 0.44064 | 0.44064 | 0.44064 | 0.0 | 3.35 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.022295 | 0.022295 | 0.022295 | 0.0 | 0.17 Other | | 1.031 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27617 ave 27617 max 27617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27617 Ave neighs/atom = 238.078 Neighbor list builds = 146 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 : 195298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195298 -233.47123 -233.47123 -123.01604 76.764256 58.693055 -504.50542 -233.47123 0 195300 -233.47167 -233.47167 -64.893753 -91.157002 -91.571145 -11.953113 -233.47167 0 195400 -233.47837 -233.47837 -5.0092603 -23.70369 -1.3239325 9.999842 -233.47837 0 195500 -233.47845 -233.47845 0.13361388 0.52030342 -0.44648159 0.32701982 -233.47845 0 195600 -233.47845 -233.47845 -0.13476669 0.21072686 -0.11167403 -0.50335291 -233.47845 0 195700 -233.47845 -233.47845 0.00017940542 -0.012288272 -0.0006104366 0.013436924 -233.47845 0 195800 -233.47845 -233.47845 0.0053998755 0.0026061768 0.0086718256 0.0049216241 -233.47845 0 195857 -233.47845 -233.47845 0.00027769821 0.00017543567 0.00043898396 0.00021867499 -233.47845 0 Loop time of 8.41471 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.4712295 -233.478453743 -233.478453743 Force two-norm initial, final = 1.15217 1.78678e-06 Force max component initial, final = 1.10231 9.58809e-07 Final line search alpha, max atom move = 1 9.58809e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7378 | 6.7378 | 6.7378 | 0.0 | 80.07 Neigh | 0.93029 | 0.93029 | 0.93029 | 0.0 | 11.06 Comm | 0.34516 | 0.34516 | 0.34516 | 0.0 | 4.10 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.01 Other | | 0.4001 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27609 ave 27609 max 27609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27609 Ave neighs/atom = 238.009 Neighbor list builds = 168 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195857 -233.59415 -233.59415 -118.98299 41.582045 75.765907 -474.29693 -233.59415 0 195900 -233.59979 -233.59979 -54.565435 -70.491162 -48.857223 -44.347919 -233.59979 0 196000 -233.60043 -233.60043 -6.4218067 -16.180816 -14.506419 11.421815 -233.60043 0 196100 -233.60057 -233.60057 -2.9852858 -0.67605296 -5.9711017 -2.3087027 -233.60057 0 196200 -233.60058 -233.60058 1.0181922 0.63069584 0.57445859 1.8494222 -233.60058 0 196300 -233.60059 -233.60059 -0.41563691 -1.2606811 0.64694052 -0.63317011 -233.60059 0 196400 -233.60059 -233.60059 -0.04612079 -0.12722557 0.05547143 -0.066608233 -233.60059 0 196500 -233.60059 -233.60059 0.021589303 -0.011144644 0.042634814 0.033277738 -233.60059 0 196600 -233.60059 -233.60059 0.015854483 0.012211472 0.011337752 0.024014226 -233.60059 0 196679 -233.60059 -233.60059 -0.00014792273 -0.0001334127 -0.00016176776 -0.00014858772 -233.60059 0 Loop time of 12.8598 on 1 procs for 822 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.594154594 -233.600586641 -233.600586641 Force two-norm initial, final = 1.08109 6.73508e-07 Force max component initial, final = 1.03593 3.53189e-07 Final line search alpha, max atom move = 1 3.53189e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9967 | 9.9967 | 9.9967 | 0.0 | 77.74 Neigh | 1.7133 | 1.7133 | 1.7133 | 0.0 | 13.32 Comm | 0.48216 | 0.48216 | 0.48216 | 0.0 | 3.75 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0017343 | 0.0017343 | 0.0017343 | 0.0 | 0.01 Other | | 0.6656 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27610 ave 27610 max 27610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27610 Ave neighs/atom = 238.017 Neighbor list builds = 328 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 : 196679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196679 -233.70209 -233.70209 -103.27705 0.93233609 97.148207 -407.91169 -233.70209 0 196700 -233.70632 -233.70632 -4.5936028 -5.521179 0.039161888 -8.2987913 -233.70632 0 196800 -233.70694 -233.70694 -2.7037045 -16.123348 12.083264 -4.0710301 -233.70694 0 196900 -233.70695 -233.70695 -0.23500434 -0.099478213 -0.66674836 0.06121356 -233.70695 0 197000 -233.70696 -233.70696 -0.023497239 0.16845573 -0.15109705 -0.087850392 -233.70696 0 197100 -233.70696 -233.70696 0.0054268808 0.005767036 0.0052301659 0.0052834405 -233.70696 0 197146 -233.70696 -233.70696 -0.0027388925 -0.0016230373 -0.0038059096 -0.0027877306 -233.70696 0 Loop time of 6.99054 on 1 procs for 467 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.702088466 -233.70695577 -233.70695577 Force two-norm initial, final = 0.940092 1.10316e-05 Force max component initial, final = 0.890634 8.30662e-06 Final line search alpha, max atom move = 1 8.30662e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6896 | 5.6896 | 5.6896 | 0.0 | 81.39 Neigh | 0.78163 | 0.78163 | 0.78163 | 0.0 | 11.18 Comm | 0.092631 | 0.092631 | 0.092631 | 0.0 | 1.33 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.01 Other | | 0.4254 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27607 ave 27607 max 27607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27607 Ave neighs/atom = 237.991 Neighbor list builds = 134 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197146 -233.78681 -233.78681 -78.873075 -44.019645 120.90612 -313.5057 -233.78681 0 197200 -233.78964 -233.78964 3.9391589 1.6206987 10.650345 -0.45356747 -233.78964 0 197300 -233.78978 -233.78978 -0.11194471 -1.6790408 0.14048065 1.202726 -233.78978 0 197400 -233.78979 -233.78979 0.13652349 -0.14691604 0.097795481 0.45869103 -233.78979 0 197500 -233.78979 -233.78979 -0.020814211 0.016420444 -0.061467152 -0.017395926 -233.78979 0 197600 -233.78979 -233.78979 -0.28198421 -0.030360321 -0.42466305 -0.39092927 -233.78979 0 197700 -233.78979 -233.78979 -0.15648301 -0.26487906 0.016732547 -0.22130251 -233.78979 0 197800 -233.78979 -233.78979 -0.04225341 -0.027493284 -0.022585282 -0.076681664 -233.78979 0 197900 -233.78979 -233.78979 -0.0027257709 -0.018941279 -0.030767504 0.04153147 -233.78979 0 198000 -233.78979 -233.78979 0.0018200627 0.0030031281 -0.00043659209 0.002893652 -233.78979 0 198100 -233.78979 -233.78979 1.3940134e-06 -1.2597951e-05 3.6916839e-05 -2.0136848e-05 -233.78979 0 198200 -233.78979 -233.78979 1.7646007e-07 -2.3540618e-06 2.3993743e-06 4.8406769e-07 -233.78979 0 198300 -233.78979 -233.78979 -2.2069535e-08 2.5741343e-09 -5.4186356e-08 -1.4596384e-08 -233.78979 0 198347 -233.78979 -233.78979 -9.3675965e-10 -8.4023679e-09 -7.8526371e-10 6.3773527e-09 -233.78979 0 Loop time of 16.5392 on 1 procs for 1201 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.786814628 -233.789785875 -233.789785875 Force two-norm initial, final = 0.758312 2.54612e-11 Force max component initial, final = 0.684317 1.83371e-11 Final line search alpha, max atom move = 1 1.83371e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.713 | 14.713 | 14.713 | 0.0 | 88.96 Neigh | 0.48514 | 0.48514 | 0.48514 | 0.0 | 2.93 Comm | 0.35394 | 0.35394 | 0.35394 | 0.0 | 2.14 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.0024951 | 0.0024951 | 0.0024951 | 0.0 | 0.02 Other | | 0.984 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27603 ave 27603 max 27603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27603 Ave neighs/atom = 237.957 Neighbor list builds = 104 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 : 198347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198347 -233.84238 -233.84238 -51.208849 -93.209386 142.02783 -202.44499 -233.84238 0 198400 -233.84362 -233.84362 -3.4473763 -10.944558 -6.5648845 7.1673134 -233.84362 0 198500 -233.84368 -233.84368 -0.021694496 0.0037189241 1.5798872 -1.6486896 -233.84368 0 198600 -233.84368 -233.84368 -0.20980852 -0.93037704 -0.050314389 0.35126587 -233.84368 0 198700 -233.84368 -233.84368 0.087037541 -1.0139266 0.050180998 1.2248582 -233.84368 0 198800 -233.84368 -233.84368 0.055422199 0.10521651 -0.01622761 0.077277697 -233.84368 0 198900 -233.84368 -233.84368 0.040696877 0.0022109574 0.047114913 0.07276476 -233.84368 0 199000 -233.84368 -233.84368 0.0056420444 0.011767581 0.0027966655 0.0023618866 -233.84368 0 199035 -233.84368 -233.84368 -0.011252408 -0.015233159 -0.0011144421 -0.017409622 -233.84368 0 Loop time of 9.57733 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.842376426 -233.843681165 -233.843681165 Force two-norm initial, final = 0.587095 6.02462e-05 Force max component initial, final = 0.441803 3.79977e-05 Final line search alpha, max atom move = 1 3.79977e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1197 | 8.1197 | 8.1197 | 0.0 | 84.78 Neigh | 0.50055 | 0.50055 | 0.50055 | 0.0 | 5.23 Comm | 0.23468 | 0.23468 | 0.23468 | 0.0 | 2.45 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.021875 | 0.021875 | 0.021875 | 0.0 | 0.23 Other | | 0.7003 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27599 ave 27599 max 27599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27599 Ave neighs/atom = 237.922 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199035 -233.86659 -233.86659 -19.86493 -136.57144 162.1007 -85.124054 -233.86659 0 199100 -233.86692 -233.86692 -0.5595994 -0.14871167 -0.31803055 -1.212056 -233.86692 0 199200 -233.86692 -233.86692 -0.089743526 -0.22898014 0.086835151 -0.12708559 -233.86692 0 199300 -233.86693 -233.86693 0.16867556 0.09779087 0.33211091 0.076124911 -233.86693 0 199400 -233.86693 -233.86693 0.014883885 0.0087166389 0.01197729 0.023957725 -233.86693 0 199500 -233.86693 -233.86693 -0.00011280484 0.00020013606 0.00022932357 -0.00076787415 -233.86693 0 199600 -233.86693 -233.86693 -1.6606196e-06 2.7008143e-05 -1.1344896e-06 -3.0855512e-05 -233.86693 0 199700 -233.86693 -233.86693 -6.9323358e-07 -1.5638226e-06 -9.4040638e-07 4.245282e-07 -233.86693 0 199790 -233.86693 -233.86693 -1.8278088e-07 4.1496599e-09 -2.9220531e-07 -2.6028699e-07 -233.86693 0 Loop time of 10.2257 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.866593206 -233.866925072 -233.866925072 Force two-norm initial, final = 0.50084 8.55314e-10 Force max component initial, final = 0.35371 6.3739e-10 Final line search alpha, max atom move = 1 6.3739e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9816 | 8.9816 | 8.9816 | 0.0 | 87.83 Neigh | 0.20774 | 0.20774 | 0.20774 | 0.0 | 2.03 Comm | 0.24316 | 0.24316 | 0.24316 | 0.0 | 2.38 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.021978 | 0.021978 | 0.021978 | 0.0 | 0.21 Other | | 0.771 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 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 : 199790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199790 -233.86164 -233.86164 4.8667466 -173.42812 166.63216 21.3962 -233.86164 0 199800 -233.86177 -233.86177 -8.6414647 -5.681576 0.19037097 -20.433189 -233.86177 0 199900 -233.86178 -233.86178 -0.098748416 -0.88092616 0.086346846 0.49833407 -233.86178 0 200000 -233.86178 -233.86178 -0.05538407 -0.069373877 -0.056355928 -0.040422406 -233.86178 0 200100 -233.86178 -233.86178 0.08713086 0.13835219 0.073367899 0.049672492 -233.86178 0 200200 -233.86178 -233.86178 0.037462332 0.045290903 0.11981578 -0.052719684 -233.86178 0 200300 -233.86178 -233.86178 0.0066804965 -0.0041083893 0.0074027535 0.016747125 -233.86178 0 200400 -233.86178 -233.86178 0.0027924894 0.0010919037 0.003675094 0.0036104703 -233.86178 0 200500 -233.86178 -233.86178 8.9244249e-06 4.3999604e-06 5.4418378e-06 1.6931477e-05 -233.86178 0 200543 -233.86178 -233.86178 -2.57626e-06 -5.0642191e-06 -5.1224589e-06 2.457898e-06 -233.86178 0 Loop time of 10.1466 on 1 procs for 753 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.861635015 -233.861784781 -233.861784781 Force two-norm initial, final = 0.52719 4.23326e-08 Force max component initial, final = 0.378409 1.11737e-08 Final line search alpha, max atom move = 1 1.11737e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0711 | 9.0711 | 9.0711 | 0.0 | 89.40 Neigh | 0.11161 | 0.11161 | 0.11161 | 0.0 | 1.10 Comm | 0.37356 | 0.37356 | 0.37356 | 0.0 | 3.68 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0015538 | 0.0015538 | 0.0015538 | 0.0 | 0.02 Other | | 0.5884 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 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 : 200543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200543 -233.82562 -233.82562 38.040634 2.4055682 -28.217866 139.9342 -233.82562 0 200600 -233.82616 -233.82616 3.0177949 10.678507 3.1736602 -4.7987831 -233.82616 0 200700 -233.82618 -233.82618 0.065109571 -0.11768866 0.53768335 -0.22466598 -233.82618 0 200800 -233.82618 -233.82618 -0.0062893942 0.010719215 0.0059807919 -0.035568189 -233.82618 0 200900 -233.82618 -233.82618 4.2860591e-05 -0.00018921342 0.00050394878 -0.00018615359 -233.82618 0 200992 -233.82618 -233.82618 5.6678454e-09 -1.704316e-07 2.3243279e-07 -4.4997653e-08 -233.82618 0 Loop time of 6.34496 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 = -233.825617506 -233.826178203 -233.826178203 Force two-norm initial, final = 0.320294 6.39303e-10 Force max component initial, final = 0.305331 5.07236e-10 Final line search alpha, max atom move = 1 5.07236e-10 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.37 | 5.37 | 5.37 | 0.0 | 84.63 Neigh | 0.33411 | 0.33411 | 0.33411 | 0.0 | 5.27 Comm | 0.15988 | 0.15988 | 0.15988 | 0.0 | 2.52 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.01 Other | | 0.4799 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27606 ave 27606 max 27606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27606 Ave neighs/atom = 237.983 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200992 -233.79111 -233.79111 36.335668 -186.60292 157.20208 138.40784 -233.79111 0 201000 -233.79159 -233.79159 13.935483 10.863833 20.880705 10.061911 -233.79159 0 201100 -233.79177 -233.79177 -0.66098373 -0.25737057 -0.98708554 -0.73849509 -233.79177 0 201200 -233.79177 -233.79177 -0.082145022 -0.042518852 0.42054956 -0.62446577 -233.79177 0 201300 -233.79177 -233.79177 0.025986711 0.018411591 0.029752786 0.029795755 -233.79177 0 201400 -233.79177 -233.79177 -8.6782218e-07 2.3405888e-05 -1.8652317e-05 -7.3570372e-06 -233.79177 0 201409 -233.79177 -233.79177 2.9782682e-05 9.3001446e-06 5.0560351e-05 2.9487549e-05 -233.79177 0 Loop time of 5.91399 on 1 procs for 417 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 = -233.791109266 -233.791769963 -233.791769963 Force two-norm initial, final = 0.616598 1.31774e-07 Force max component initial, final = 0.407197 1.10311e-07 Final line search alpha, max atom move = 1 1.10311e-07 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1196 | 5.1196 | 5.1196 | 0.0 | 86.57 Neigh | 0.30808 | 0.30808 | 0.30808 | 0.0 | 5.21 Comm | 0.12524 | 0.12524 | 0.12524 | 0.0 | 2.12 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.021315 | 0.021315 | 0.021315 | 0.0 | 0.36 Other | | 0.3396 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27611 ave 27611 max 27611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27611 Ave neighs/atom = 238.026 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 : 201409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201409 -233.74297 -233.74297 47.037015 -193.4846 146.06873 188.52691 -233.74297 0 201500 -233.74407 -233.74407 -3.3042721 -2.5573603 0.36783274 -7.7232888 -233.74407 0 201600 -233.74408 -233.74408 -0.73457082 -0.86688455 -0.36651225 -0.97031565 -233.74408 0 201700 -233.74408 -233.74408 0.018079952 0.16164491 0.12883352 -0.23623857 -233.74408 0 201800 -233.74408 -233.74408 -0.022666181 0.018247355 -0.0010235935 -0.085222304 -233.74408 0 201900 -233.74408 -233.74408 0.091788356 0.064337859 0.13415336 0.076873852 -233.74408 0 202000 -233.74408 -233.74408 0.011499018 0.012417868 0.0081811491 0.013898036 -233.74408 0 202100 -233.74408 -233.74408 0.00074915812 0.0010331377 0.00059903277 0.00061530388 -233.74408 0 202189 -233.74408 -233.74408 -2.1949175e-07 1.2990619e-07 -5.6286819e-07 -2.2551325e-07 -233.74408 0 Loop time of 10.7023 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.742972269 -233.7440776 -233.7440776 Force two-norm initial, final = 0.677811 3.00788e-09 Force max component initial, final = 0.42225 1.22823e-09 Final line search alpha, max atom move = 0.5 6.14113e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4065 | 9.4065 | 9.4065 | 0.0 | 87.89 Neigh | 0.32059 | 0.32059 | 0.32059 | 0.0 | 3.00 Comm | 0.20135 | 0.20135 | 0.20135 | 0.0 | 1.88 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0016315 | 0.0016315 | 0.0016315 | 0.0 | 0.02 Other | | 0.772 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27787 ave 27787 max 27787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27787 Ave neighs/atom = 239.543 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 : 202189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202189 -233.68959 -233.68959 52.382777 -185.83496 131.53914 211.44415 -233.68959 0 202200 -233.69064 -233.69064 -0.1114979 -1.9913745 4.0382874 -2.3814066 -233.69064 0 202300 -233.6909 -233.6909 -0.6849942 1.5555008 -1.5519145 -2.0585689 -233.6909 0 202400 -233.69091 -233.69091 -0.18215489 -0.30627951 -0.077365347 -0.16281982 -233.69091 0 202500 -233.69091 -233.69091 -0.11670199 -0.010326799 -0.21033399 -0.12944517 -233.69091 0 202600 -233.69091 -233.69091 0.0052373697 -0.034353058 0.028678187 0.02138698 -233.69091 0 202700 -233.69091 -233.69091 0.0010376689 0.00082491052 0.0019656635 0.00032243254 -233.69091 0 202786 -233.69091 -233.69091 3.4740672e-06 1.9586749e-07 3.4682257e-06 6.7581084e-06 -233.69091 0 Loop time of 8.47554 on 1 procs for 597 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.689588874 -233.690911174 -233.690911174 Force two-norm initial, final = 0.68747 1.78488e-08 Force max component initial, final = 0.461497 1.47488e-08 Final line search alpha, max atom move = 1 1.47488e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.282 | 7.282 | 7.282 | 0.0 | 85.92 Neigh | 0.45373 | 0.45373 | 0.45373 | 0.0 | 5.35 Comm | 0.17008 | 0.17008 | 0.17008 | 0.0 | 2.01 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.02 Other | | 0.5682 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27804 ave 27804 max 27804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27804 Ave neighs/atom = 239.69 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 : 202786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202786 -233.63779 -233.63779 51.448998 -165.32763 112.08471 207.58991 -233.63779 0 202800 -233.63882 -233.63882 19.517433 14.554715 10.36197 33.635615 -233.63882 0 202900 -233.63902 -233.63902 -0.11431513 0.56874653 0.55655249 -1.4682444 -233.63902 0 203000 -233.63902 -233.63902 0.098251736 0.079430879 0.069896071 0.14542826 -233.63902 0 203100 -233.63902 -233.63902 0.11919736 0.13963841 0.23121644 -0.013262762 -233.63902 0 203200 -233.63902 -233.63902 -0.0017050833 0.0060944316 -0.0020933703 -0.0091163112 -233.63902 0 203300 -233.63902 -233.63902 0.0010797077 0.00082100764 0.0017846641 0.0006334514 -233.63902 0 203321 -233.63902 -233.63902 -1.0873583e-05 0.00011671536 -0.00034553499 0.00019619887 -233.63902 0 Loop time of 7.47846 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.637790246 -233.639023127 -233.639023127 Force two-norm initial, final = 0.638398 1.00505e-06 Force max component initial, final = 0.453146 7.54242e-07 Final line search alpha, max atom move = 1 7.54242e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.365 | 6.365 | 6.365 | 0.0 | 85.11 Neigh | 0.32822 | 0.32822 | 0.32822 | 0.0 | 4.39 Comm | 0.19271 | 0.19271 | 0.19271 | 0.0 | 2.58 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.01 Other | | 0.5912 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27802 ave 27802 max 27802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27802 Ave neighs/atom = 239.672 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 : 203321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203321 -233.59255 -233.59255 46.015561 -133.77211 89.241041 182.57776 -233.59255 0 203400 -233.59348 -233.59348 0.028426604 -0.23789786 0.25931513 0.063862545 -233.59348 0 203500 -233.59349 -233.59349 1.0543345 0.41240473 0.6626465 2.0879523 -233.59349 0 203600 -233.59349 -233.59349 0.13733354 0.4264483 -0.0062619757 -0.0081857151 -233.59349 0 203700 -233.59349 -233.59349 -9.8857996e-05 -0.0016096829 0.0001665689 0.0011465401 -233.59349 0 203800 -233.59349 -233.59349 7.7919943e-06 6.8108548e-06 1.1007708e-05 5.5574207e-06 -233.59349 0 203900 -233.59349 -233.59349 3.2536586e-07 6.1871944e-08 -2.1826159e-07 1.1324872e-06 -233.59349 0 204000 -233.59349 -233.59349 1.2432076e-07 1.5621238e-07 1.1140208e-07 1.0534783e-07 -233.59349 0 204100 -233.59349 -233.59349 2.7633421e-09 2.5925691e-09 2.9748269e-09 2.7226303e-09 -233.59349 0 204153 -233.59349 -233.59349 7.7927193e-10 1.2965299e-09 1.8406836e-11 1.022879e-09 -233.59349 0 Loop time of 11.4446 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.592548856 -233.59348576 -233.59348576 Force two-norm initial, final = 0.539833 5.31274e-12 Force max component initial, final = 0.398599 2.83144e-12 Final line search alpha, max atom move = 1 2.83144e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9176 | 9.9176 | 9.9176 | 0.0 | 86.66 Neigh | 0.32816 | 0.32816 | 0.32816 | 0.0 | 2.87 Comm | 0.36405 | 0.36405 | 0.36405 | 0.0 | 3.18 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.00 Modify | 0.0017369 | 0.0017369 | 0.0017369 | 0.0 | 0.02 Other | | 0.8327 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27818 ave 27818 max 27818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27818 Ave neighs/atom = 239.81 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 : 204153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204153 -233.55765 -233.55765 32.789073 -101.79325 64.735172 135.4253 -233.55765 0 204200 -233.55818 -233.55818 4.2530711 13.118693 17.947721 -18.307201 -233.55818 0 204300 -233.5582 -233.5582 0.60157356 0.82517415 1.3685899 -0.38904335 -233.5582 0 204400 -233.5582 -233.5582 0.063921187 0.57722688 0.048584965 -0.43404828 -233.5582 0 204500 -233.5582 -233.5582 -0.0036304224 -0.0041863825 -0.0040615613 -0.0026433235 -233.5582 0 204600 -233.5582 -233.5582 1.3890869e-06 -1.4520468e-06 5.0249284e-06 5.9437911e-07 -233.5582 0 204700 -233.5582 -233.5582 -5.8432664e-10 -3.831225e-10 -5.1126715e-11 -1.3187307e-09 -233.5582 0 204776 -233.5582 -233.5582 3.0132114e-09 2.0689191e-09 5.5254462e-09 1.4452691e-09 -233.5582 0 Loop time of 8.67665 on 1 procs for 623 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.557653467 -233.558198016 -233.558198016 Force two-norm initial, final = 0.402891 1.92065e-11 Force max component initial, final = 0.295692 1.20645e-11 Final line search alpha, max atom move = 1 1.20645e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6143 | 7.6143 | 7.6143 | 0.0 | 87.76 Neigh | 0.30375 | 0.30375 | 0.30375 | 0.0 | 3.50 Comm | 0.21377 | 0.21377 | 0.21377 | 0.0 | 2.46 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.021724 | 0.021724 | 0.021724 | 0.0 | 0.25 Other | | 0.5229 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27825 ave 27825 max 27825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27825 Ave neighs/atom = 239.871 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 : 204776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204776 -233.53545 -233.53545 22.025536 -61.398137 40.209279 87.265465 -233.53545 0 204800 -233.53566 -233.53566 -8.921972 0.65840852 -16.479181 -10.945144 -233.53566 0 204900 -233.53568 -233.53568 -1.0918614 -2.5892787 -0.6866535 0.00034815171 -233.53568 0 205000 -233.53568 -233.53568 -0.39559337 -1.4507328 -0.13697534 0.40092801 -233.53568 0 205100 -233.53568 -233.53568 -0.17387841 -0.46009359 -0.41511347 0.35357184 -233.53568 0 205200 -233.53569 -233.53569 -0.0012287667 -0.024221375 0.011692812 0.0088422623 -233.53569 0 205300 -233.53569 -233.53569 -0.020480323 -0.056467432 0.028752018 -0.033725556 -233.53569 0 205400 -233.53569 -233.53569 0.026830034 0.038078309 0.022123723 0.02028807 -233.53569 0 205500 -233.53569 -233.53569 -0.0011188442 -0.0012356291 -0.0011841138 -0.00093678966 -233.53569 0 205600 -233.53569 -233.53569 -6.6522908e-08 -3.4679757e-07 -3.2902378e-07 4.7625262e-07 -233.53569 0 205700 -233.53569 -233.53569 2.4232528e-10 -7.1796662e-09 2.2256378e-09 5.6810042e-09 -233.53569 0 205728 -233.53569 -233.53569 -5.1871044e-09 -6.0313949e-09 -3.532441e-09 -5.9974771e-09 -233.53569 0 Loop time of 12.8847 on 1 procs for 952 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.535454766 -233.535685129 -233.535685129 Force two-norm initial, final = 0.25349 2.74038e-11 Force max component initial, final = 0.190555 1.31722e-11 Final line search alpha, max atom move = 1 1.31722e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.406 | 11.406 | 11.406 | 0.0 | 88.52 Neigh | 0.14631 | 0.14631 | 0.14631 | 0.0 | 1.14 Comm | 0.43299 | 0.43299 | 0.43299 | 0.0 | 3.36 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.022365 | 0.022365 | 0.022365 | 0.0 | 0.17 Other | | 0.877 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27851 ave 27851 max 27851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27851 Ave neighs/atom = 240.095 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 : 205728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205728 -233.52758 -233.52758 6.7798015 -19.781096 14.985202 25.135299 -233.52758 0 205800 -233.52761 -233.52761 -0.49177332 -0.40017031 -0.11592611 -0.95922353 -233.52761 0 205900 -233.52761 -233.52761 -0.33065302 -0.2735891 -0.58706548 -0.13130447 -233.52761 0 206000 -233.52761 -233.52761 -0.15364806 -0.18475469 -0.30546654 0.029277059 -233.52761 0 206100 -233.52761 -233.52761 -0.00011355707 -0.042794076 -0.017216883 0.059670288 -233.52761 0 206200 -233.52761 -233.52761 0.0039057556 0.00072660608 0.0040005081 0.0069901526 -233.52761 0 206300 -233.52761 -233.52761 0.0004781743 0.0004462515 0.0002591882 0.00072908321 -233.52761 0 206400 -233.52761 -233.52761 1.8411484e-05 -7.6265631e-05 3.4832668e-05 9.6667415e-05 -233.52761 0 206500 -233.52761 -233.52761 4.278623e-07 2.5816081e-07 5.5107724e-07 4.7434886e-07 -233.52761 0 206600 -233.52761 -233.52761 1.6659136e-09 2.0771911e-09 9.8165804e-10 1.9388917e-09 -233.52761 0 206698 -233.52761 -233.52761 2.6693251e-09 2.6819067e-09 4.4108755e-09 9.1519291e-10 -233.52761 0 Loop time of 13.1167 on 1 procs for 970 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.527575317 -233.527607407 -233.527607407 Force two-norm initial, final = 0.0794083 1.35666e-11 Force max component initial, final = 0.0548894 9.63228e-12 Final line search alpha, max atom move = 1 9.63228e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.506 | 11.506 | 11.506 | 0.0 | 87.72 Neigh | 0.069882 | 0.069882 | 0.069882 | 0.0 | 0.53 Comm | 0.32775 | 0.32775 | 0.32775 | 0.0 | 2.50 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.022466 | 0.022466 | 0.022466 | 0.0 | 0.17 Other | | 1.19 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27865 ave 27865 max 27865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27865 Ave neighs/atom = 240.216 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 : 206698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206698 -233.53431 -233.53431 -1.7582567 24.848186 -9.0203041 -21.102651 -233.53431 0 206700 -233.53431 -233.53431 -5.009564 -7.976022 -0.64346713 -6.4092029 -233.53431 0 206800 -233.53433 -233.53433 -0.14328403 -1.4299527 0.80364309 0.19645751 -233.53433 0 206900 -233.53433 -233.53433 -0.24660421 -0.76816338 -0.51524868 0.54359943 -233.53433 0 207000 -233.53433 -233.53433 0.23811115 0.36883913 -0.040032137 0.38552646 -233.53433 0 207100 -233.53433 -233.53433 -0.05890583 -0.070719231 -0.075998253 -0.030000004 -233.53433 0 207200 -233.53433 -233.53433 0.041398897 0.062581338 0.061677201 -6.1848676e-05 -233.53433 0 207300 -233.53433 -233.53433 0.00061999508 0.00040439319 0.00048739069 0.00096820135 -233.53433 0 207400 -233.53433 -233.53433 1.320982e-05 3.1729952e-06 4.3845498e-07 3.6018011e-05 -233.53433 0 207500 -233.53433 -233.53433 9.3821158e-09 1.0099589e-08 5.4732197e-09 1.2573539e-08 -233.53433 0 207545 -233.53433 -233.53433 9.8796473e-09 1.7628496e-09 -6.0158886e-09 3.3891981e-08 -233.53433 0 Loop time of 11.4791 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 = -233.534310598 -233.534334708 -233.534334708 Force two-norm initial, final = 0.0754963 8.31997e-11 Force max component initial, final = 0.0542634 7.40146e-11 Final line search alpha, max atom move = 1 7.40146e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.342 | 10.342 | 10.342 | 0.0 | 90.10 Neigh | 0.11229 | 0.11229 | 0.11229 | 0.0 | 0.98 Comm | 0.20272 | 0.20272 | 0.20272 | 0.0 | 1.77 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 0.02 Other | | 0.8197 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 207545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207545 -233.55537 -233.55537 -22.772743 57.211195 -38.455701 -87.073723 -233.55537 0 207600 -233.55557 -233.55557 1.6830134 3.9884852 7.7486034 -6.6880484 -233.55557 0 207700 -233.55557 -233.55557 0.0069642695 0.32474187 -0.22409847 -0.079750593 -233.55557 0 207800 -233.55557 -233.55557 0.10857841 0.62186603 -0.15171041 -0.14442037 -233.55557 0 207900 -233.55557 -233.55557 0.026203373 0.027280676 0.02778668 0.023542762 -233.55557 0 208000 -233.55557 -233.55557 0.03774048 0.059481281 0.02706008 0.02668008 -233.55557 0 208100 -233.55557 -233.55557 3.6921762e-06 1.0242179e-05 2.2386124e-05 -2.1551774e-05 -233.55557 0 208200 -233.55557 -233.55557 5.1571165e-06 2.4306783e-06 7.4816743e-06 5.5589969e-06 -233.55557 0 208300 -233.55557 -233.55557 5.1687695e-09 9.9330828e-07 -1.0572713e-06 7.946928e-08 -233.55557 0 208400 -233.55557 -233.55557 8.7346019e-09 1.1491883e-08 5.7310731e-09 8.9808497e-09 -233.55557 0 208438 -233.55557 -233.55557 -4.2591114e-10 5.8042486e-10 -2.4618272e-09 6.0366895e-10 -233.55557 0 Loop time of 12.2778 on 1 procs for 893 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.55536902 -233.555573641 -233.555573641 Force two-norm initial, final = 0.246466 5.94468e-12 Force max component initial, final = 0.19015 5.37603e-12 Final line search alpha, max atom move = 1 5.37603e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.634 | 10.634 | 10.634 | 0.0 | 86.61 Neigh | 0.24825 | 0.24825 | 0.24825 | 0.0 | 2.02 Comm | 0.32978 | 0.32978 | 0.32978 | 0.0 | 2.69 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.0019131 | 0.0019131 | 0.0019131 | 0.0 | 0.02 Other | | 1.063 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27855 ave 27855 max 27855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27855 Ave neighs/atom = 240.129 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 : 208438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208438 -233.58927 -233.58927 -34.924095 89.774251 -60.955824 -133.59071 -233.58927 0 208500 -233.58976 -233.58976 1.3407958 1.382811 0.85233535 1.787241 -233.58976 0 208600 -233.58978 -233.58978 -0.37673036 -1.1279189 -1.0939422 1.09167 -233.58978 0 208700 -233.58978 -233.58978 0.45199196 0.66230505 0.031588008 0.66208283 -233.58978 0 208800 -233.58978 -233.58978 -0.00084799957 -0.011170184 0.025816605 -0.01719042 -233.58978 0 208900 -233.58978 -233.58978 -0.03810818 -0.073776803 -0.0088509803 -0.031696755 -233.58978 0 209000 -233.58978 -233.58978 -0.00019828537 -0.00033971842 -0.00018246641 -7.2671289e-05 -233.58978 0 209100 -233.58978 -233.58978 -5.2273815e-05 7.4462591e-05 -0.00016577797 -6.5506069e-05 -233.58978 0 209200 -233.58978 -233.58978 -1.1429585e-07 -2.4185693e-08 -2.2950673e-07 -8.9195126e-08 -233.58978 0 209285 -233.58978 -233.58978 4.0391825e-09 4.232304e-09 -9.2027344e-09 1.7087978e-08 -233.58978 0 Loop time of 11.7428 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 = -233.589269281 -233.589780933 -233.589780933 Force two-norm initial, final = 0.38226 4.71817e-11 Force max component initial, final = 0.291716 3.73161e-11 Final line search alpha, max atom move = 1 3.73161e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.174 | 10.174 | 10.174 | 0.0 | 86.64 Neigh | 0.3125 | 0.3125 | 0.3125 | 0.0 | 2.66 Comm | 0.2832 | 0.2832 | 0.2832 | 0.0 | 2.41 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0223 | 0.0223 | 0.0223 | 0.0 | 0.19 Other | | 0.9504 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27873 ave 27873 max 27873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27873 Ave neighs/atom = 240.284 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 : 209285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209285 -233.63356 -233.63356 -45.019343 122.6171 -84.089804 -173.58532 -233.63356 0 209300 -233.63429 -233.63429 -31.274713 -54.848134 -23.675254 -15.300752 -233.63429 0 209400 -233.63442 -233.63442 0.1307538 -3.0486959 -1.6673512 5.1083085 -233.63442 0 209500 -233.63443 -233.63443 0.097195788 0.4193424 -0.38081233 0.2530573 -233.63443 0 209600 -233.63443 -233.63443 0.061788986 0.19932373 -0.032441115 0.01848434 -233.63443 0 209700 -233.63443 -233.63443 -0.076979047 -0.26347251 -0.020873754 0.053409125 -233.63443 0 209800 -233.63443 -233.63443 0.0049413257 0.0068530949 0.0034855624 0.0044853198 -233.63443 0 209900 -233.63443 -233.63443 2.2387033e-05 -0.00012756925 0.00011292581 8.1804541e-05 -233.63443 0 210000 -233.63443 -233.63443 3.59285e-06 8.4352621e-07 6.3609594e-06 3.5740642e-06 -233.63443 0 210030 -233.63443 -233.63443 -3.711037e-10 1.6271618e-09 -2.9320908e-09 1.9161794e-10 -233.63443 0 Loop time of 10.4923 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.633555848 -233.63443333 -233.63443333 Force two-norm initial, final = 0.507257 8.95e-11 Force max component initial, final = 0.379014 1.89496e-11 Final line search alpha, max atom move = 1 1.89496e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9489 | 8.9489 | 8.9489 | 0.0 | 85.29 Neigh | 0.48299 | 0.48299 | 0.48299 | 0.0 | 4.60 Comm | 0.36554 | 0.36554 | 0.36554 | 0.0 | 3.48 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.021999 | 0.021999 | 0.021999 | 0.0 | 0.21 Other | | 0.6726 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27871 ave 27871 max 27871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27871 Ave neighs/atom = 240.267 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 : 210030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210030 -233.68474 -233.68474 -51.300594 150.5106 -105.52282 -198.88957 -233.68474 0 210100 -233.68589 -233.68589 2.3194235 1.5037048 1.1530428 4.3015229 -233.68589 0 210200 -233.68592 -233.68592 1.3008338 3.2610301 0.65861516 -0.017143837 -233.68592 0 210300 -233.68592 -233.68592 0.70181014 0.31898963 -0.90762519 2.694066 -233.68592 0 210400 -233.68592 -233.68592 1.0111011 3.0869325 -0.6725598 0.61893049 -233.68592 0 210500 -233.68592 -233.68592 -0.20714007 -0.13105649 -0.22336775 -0.26699599 -233.68592 0 210600 -233.68592 -233.68592 -0.063324712 -0.15997068 -0.050037762 0.020034311 -233.68592 0 210700 -233.68592 -233.68592 -0.068334482 -0.065275249 -0.018747182 -0.12098102 -233.68592 0 210800 -233.68592 -233.68592 0.01482903 0.028050421 0.024965367 -0.0085286994 -233.68592 0 210900 -233.68592 -233.68592 4.0356848e-05 0.00055184619 -0.0004330881 2.3124511e-06 -233.68592 0 211000 -233.68592 -233.68592 7.348376e-07 1.1492577e-06 1.1284112e-06 -7.3156125e-08 -233.68592 0 211100 -233.68592 -233.68592 3.9160203e-08 2.1524017e-07 -1.3260805e-07 3.4848487e-08 -233.68592 0 211114 -233.68592 -233.68592 -7.2908552e-10 -4.4154469e-09 2.8058977e-09 -5.7770734e-10 -233.68592 0 Loop time of 15.2356 on 1 procs for 1084 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.68473519 -233.685924748 -233.685924748 Force two-norm initial, final = 0.600449 3.09114e-11 Force max component initial, final = 0.434213 9.63607e-12 Final line search alpha, max atom move = 1 9.63607e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.081 | 13.081 | 13.081 | 0.0 | 85.86 Neigh | 0.53032 | 0.53032 | 0.53032 | 0.0 | 3.48 Comm | 0.40227 | 0.40227 | 0.40227 | 0.0 | 2.64 Output | 0.020833 | 0.020833 | 0.020833 | 0.0 | 0.14 Modify | 0.022584 | 0.022584 | 0.022584 | 0.0 | 0.15 Other | | 1.179 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211114 -233.73809 -233.73809 -51.079899 175.94251 -124.48808 -204.69413 -233.73809 0 211200 -233.73937 -233.73937 -2.6456749 0.065883237 -12.604414 4.6015063 -233.73937 0 211300 -233.73938 -233.73938 -0.079095086 -0.092573047 -0.060297085 -0.084415126 -233.73938 0 211400 -233.73938 -233.73938 0.04650113 -0.059221046 -0.020161526 0.21888596 -233.73938 0 211500 -233.73938 -233.73938 8.4448111e-05 -0.00079718205 -0.0006389246 0.001689451 -233.73938 0 211600 -233.73938 -233.73938 -6.7262149e-05 0.00046150552 -0.0006946155 3.1323541e-05 -233.73938 0 211700 -233.73938 -233.73938 -9.6923701e-05 -3.8499203e-05 -0.00017283768 -7.9434221e-05 -233.73938 0 211800 -233.73938 -233.73938 -8.4406944e-06 5.3882855e-06 -3.1385033e-05 6.7466401e-07 -233.73938 0 211900 -233.73938 -233.73938 -8.550966e-11 -2.4367016e-09 3.8359311e-10 1.7965795e-09 -233.73938 0 211917 -233.73938 -233.73938 -1.0648067e-08 -8.1974836e-09 -5.9223038e-09 -1.7824415e-08 -233.73938 0 Loop time of 11.194 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 = -233.738088061 -233.739376838 -233.739376838 Force two-norm initial, final = 0.6578 6.18489e-11 Force max component initial, final = 0.446822 3.89125e-11 Final line search alpha, max atom move = 1 3.89125e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6055 | 9.6055 | 9.6055 | 0.0 | 85.81 Neigh | 0.41914 | 0.41914 | 0.41914 | 0.0 | 3.74 Comm | 0.24928 | 0.24928 | 0.24928 | 0.0 | 2.23 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.001641 | 0.001641 | 0.001641 | 0.0 | 0.01 Other | | 0.9182 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 211917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211917 -233.78708 -233.78708 -47.838402 183.30136 -140.04368 -186.77288 -233.78708 0 212000 -233.78819 -233.78819 2.8119635 3.7067082 4.3922064 0.33697587 -233.78819 0 212100 -233.7882 -233.7882 0.033290617 0.13851257 -0.18254643 0.14390571 -233.7882 0 212200 -233.7882 -233.7882 0.018619983 -0.022311119 -0.081274603 0.15944567 -233.7882 0 212300 -233.7882 -233.7882 1.5785039e-05 1.7509313e-05 1.2814176e-05 1.7031627e-05 -233.7882 0 212314 -233.7882 -233.7882 0.00018733805 0.00032846191 5.3392116e-05 0.00018016014 -233.7882 0 Loop time of 5.89524 on 1 procs for 397 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.787079692 -233.788203072 -233.788203072 Force two-norm initial, final = 0.655388 8.68648e-07 Force max component initial, final = 0.407648 7.16576e-07 Final line search alpha, max atom move = 1 7.16576e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8485 | 4.8485 | 4.8485 | 0.0 | 82.24 Neigh | 0.47974 | 0.47974 | 0.47974 | 0.0 | 8.14 Comm | 0.19221 | 0.19221 | 0.19221 | 0.0 | 3.26 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.01 Other | | 0.3737 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27732 ave 27732 max 27732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27732 Ave neighs/atom = 239.069 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212314 -233.82402 -233.82402 -35.497443 183.20481 -149.61154 -140.0856 -233.82402 0 212400 -233.8247 -233.8247 -0.63656446 -1.9398574 0.24653737 -0.21637339 -233.8247 0 212500 -233.82472 -233.82472 0.03447646 0.0041999336 -0.041929672 0.14115912 -233.82472 0 212600 -233.82472 -233.82472 0.0014847617 0.12611388 0.055583618 -0.17724321 -233.82472 0 212700 -233.82472 -233.82472 -0.00076012612 -0.00054823129 -0.001179407 -0.00055274009 -233.82472 0 212800 -233.82472 -233.82472 -3.2965299e-05 -0.00064914601 0.0011901665 -0.00063991633 -233.82472 0 212858 -233.82472 -233.82472 -6.5455088e-05 -0.00023817301 1.5570265e-05 2.6237479e-05 -233.82472 0 Loop time of 7.69766 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.824019047 -233.824716108 -233.824716108 Force two-norm initial, final = 0.604636 5.29838e-07 Force max component initial, final = 0.399812 5.19549e-07 Final line search alpha, max atom move = 1 5.19549e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6384 | 6.6384 | 6.6384 | 0.0 | 86.24 Neigh | 0.3496 | 0.3496 | 0.3496 | 0.0 | 4.54 Comm | 0.17759 | 0.17759 | 0.17759 | 0.0 | 2.31 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.01 Other | | 0.5307 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27739 ave 27739 max 27739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27739 Ave neighs/atom = 239.129 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 : 212858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212858 -233.84072 -233.84072 -11.130005 173.34829 -154.31625 -52.422062 -233.84072 0 212900 -233.84094 -233.84094 -1.0010905 -1.3124178 -2.3117274 0.62087369 -233.84094 0 213000 -233.84095 -233.84095 0.2700122 1.0356597 0.71441309 -0.94003623 -233.84095 0 213100 -233.84095 -233.84095 -0.29068036 -0.51830895 -0.5969893 0.24325719 -233.84095 0 213200 -233.84095 -233.84095 -0.017330205 0.13026216 -0.12519872 -0.057054057 -233.84095 0 213300 -233.84095 -233.84095 0.053691479 0.1310285 0.062089186 -0.032043253 -233.84095 0 213400 -233.84095 -233.84095 0.013660929 0.0054385942 0.013284033 0.022260161 -233.84095 0 213500 -233.84095 -233.84095 -0.00027763874 -0.009464729 -0.0023056802 0.010937493 -233.84095 0 213600 -233.84095 -233.84095 0.0030366009 0.0028860679 0.0025265191 0.0036972157 -233.84095 0 213700 -233.84095 -233.84095 8.5338774e-06 -3.7446139e-06 7.2430377e-06 2.2103208e-05 -233.84095 0 213800 -233.84095 -233.84095 1.3431174e-08 -4.5086106e-08 1.6076794e-07 -7.5388311e-08 -233.84095 0 213900 -233.84095 -233.84095 4.9105166e-09 -4.0400809e-09 8.7056114e-09 1.0066019e-08 -233.84095 0 214000 -233.84095 -233.84095 7.7092822e-09 1.1372417e-08 1.7050975e-09 1.0050333e-08 -233.84095 0 214006 -233.84095 -233.84095 1.1199194e-09 9.9730915e-10 1.0202634e-09 1.3421857e-09 -233.84095 0 Loop time of 15.586 on 1 procs for 1148 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.840715346 -233.840947937 -233.840947937 Force two-norm initial, final = 0.520455 5.58085e-12 Force max component initial, final = 0.378269 2.92893e-12 Final line search alpha, max atom move = 1 2.92893e-12 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.779 | 13.779 | 13.779 | 0.0 | 88.41 Neigh | 0.16999 | 0.16999 | 0.16999 | 0.0 | 1.09 Comm | 0.32191 | 0.32191 | 0.32191 | 0.0 | 2.07 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.022819 | 0.022819 | 0.022819 | 0.0 | 0.15 Other | | 1.291 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27737 ave 27737 max 27737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27737 Ave neighs/atom = 239.112 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 : 214006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214006 -233.83035 -233.83035 7.4821611 140.80521 -151.91495 33.556224 -233.83035 0 214100 -233.83049 -233.83049 -0.28922396 0.055287734 -0.7333251 -0.18963451 -233.83049 0 214200 -233.83049 -233.83049 0.66744582 0.73692233 -0.15788823 1.4233034 -233.83049 0 214300 -233.83049 -233.83049 0.013754785 0.048730683 -0.0043789048 -0.0030874236 -233.83049 0 214400 -233.83049 -233.83049 0.014160048 0.089041725 -0.0024985692 -0.044063011 -233.83049 0 214500 -233.83049 -233.83049 0.0061300331 0.0059051359 0.0094534962 0.0030314672 -233.83049 0 214600 -233.83049 -233.83049 0.00012749625 -0.00043010502 0.0010453082 -0.00023271446 -233.83049 0 214700 -233.83049 -233.83049 0.00028142305 0.000285777 0.00011425994 0.00044423221 -233.83049 0 214800 -233.83049 -233.83049 6.5517589e-08 -2.1574671e-08 1.2850112e-07 8.9626318e-08 -233.83049 0 214900 -233.83049 -233.83049 1.7481987e-09 6.4940884e-09 2.9270105e-09 -4.1765026e-09 -233.83049 0 214902 -233.83049 -233.83049 1.2960424e-08 3.2164512e-08 -2.2587701e-08 2.930446e-08 -233.83049 0 Loop time of 12.1304 on 1 procs for 896 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.830346499 -233.830494764 -233.830494764 Force two-norm initial, final = 0.458666 1.09657e-10 Force max component initial, final = 0.331489 7.01691e-11 Final line search alpha, max atom move = 1 7.01691e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.854 | 10.854 | 10.854 | 0.0 | 89.47 Neigh | 0.14087 | 0.14087 | 0.14087 | 0.0 | 1.16 Comm | 0.36061 | 0.36061 | 0.36061 | 0.0 | 2.97 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.0018213 | 0.0018213 | 0.0018213 | 0.0 | 0.02 Other | | 0.7731 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27716 ave 27716 max 27716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27716 Ave neighs/atom = 238.931 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 : 214902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214902 -233.78866 -233.78866 41.881229 103.79977 -138.60277 160.44669 -233.78866 0 215000 -233.78946 -233.78946 -12.94984 -20.12808 -3.4967938 -15.224645 -233.78946 0 215100 -233.78947 -233.78947 -0.39390105 -0.91558895 0.16012365 -0.42623785 -233.78947 0 215200 -233.78947 -233.78947 0.26554244 -0.40489163 0.32243401 0.87908495 -233.78947 0 215300 -233.78947 -233.78947 -0.030580076 0.52292625 -0.29412426 -0.32054222 -233.78947 0 215400 -233.78947 -233.78947 -0.061526797 -0.072623436 0.0041532718 -0.11611023 -233.78947 0 215500 -233.78947 -233.78947 0.00011584926 0.00013752688 6.6036307e-05 0.00014398458 -233.78947 0 215600 -233.78947 -233.78947 -1.7295359e-05 3.1978534e-07 -2.3294641e-05 -2.891122e-05 -233.78947 0 215700 -233.78947 -233.78947 1.4537368e-08 -5.9882848e-08 1.6107987e-07 -5.7584915e-08 -233.78947 0 215800 -233.78947 -233.78947 -1.3410099e-08 -1.7469316e-08 -2.091894e-09 -2.0669086e-08 -233.78947 0 215886 -233.78947 -233.78947 4.1711317e-10 1.7843892e-10 -5.3327447e-10 1.6061751e-09 -233.78947 0 Loop time of 13.6272 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.788658841 -233.789473782 -233.789473782 Force two-norm initial, final = 0.522609 6.10765e-12 Force max component initial, final = 0.350112 3.50457e-12 Final line search alpha, max atom move = 1 3.50457e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.101 | 12.101 | 12.101 | 0.0 | 88.80 Neigh | 0.44772 | 0.44772 | 0.44772 | 0.0 | 3.29 Comm | 0.34867 | 0.34867 | 0.34867 | 0.0 | 2.56 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0020361 | 0.0020361 | 0.0020361 | 0.0 | 0.01 Other | | 0.7273 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27721 ave 27721 max 27721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27721 Ave neighs/atom = 238.974 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 : 215886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215886 -233.71615 -233.71615 73.142849 54.834413 -120.29731 284.89144 -233.71615 0 215900 -233.71804 -233.71804 -53.696132 -3.9120884 -61.924871 -95.251436 -233.71804 0 216000 -233.71844 -233.71844 3.6886831 1.9991864 3.1864835 5.8803794 -233.71844 0 216100 -233.71845 -233.71845 0.060145892 -0.21444778 0.094668665 0.30021679 -233.71845 0 216200 -233.71845 -233.71845 0.30926803 0.45427888 -0.035904887 0.5094301 -233.71845 0 216300 -233.71845 -233.71845 0.076754692 0.11690567 0.020339978 0.09301843 -233.71845 0 216400 -233.71845 -233.71845 0.017218569 0.014979651 0.012618137 0.024057918 -233.71845 0 216500 -233.71845 -233.71845 0.0005588094 0.00045654816 0.00043886144 0.0007810186 -233.71845 0 216521 -233.71845 -233.71845 -0.00011518133 -0.00020686621 -0.00015087774 1.2199948e-05 -233.71845 0 Loop time of 9.05979 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.716150291 -233.718447022 -233.718447022 Force two-norm initial, final = 0.70232 8.48782e-07 Force max component initial, final = 0.621726 4.51514e-07 Final line search alpha, max atom move = 1 4.51514e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6731 | 7.6731 | 7.6731 | 0.0 | 84.69 Neigh | 0.48307 | 0.48307 | 0.48307 | 0.0 | 5.33 Comm | 0.23753 | 0.23753 | 0.23753 | 0.0 | 2.62 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.01 Other | | 0.6645 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27703 ave 27703 max 27703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27703 Ave neighs/atom = 238.819 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216521 -233.6176 -233.6176 100.96665 4.8062709 -99.56747 397.66115 -233.6176 0 216600 -233.62175 -233.62175 3.3814304 5.6068883 9.2338598 -4.6964568 -233.62175 0 216700 -233.62185 -233.62185 -0.68617834 0.57195586 -1.0702943 -1.5601966 -233.62185 0 216800 -233.62185 -233.62185 0.20199024 0.19550859 -0.12193615 0.53239829 -233.62185 0 216900 -233.62185 -233.62185 0.16223387 0.00050257754 0.33483388 0.15136516 -233.62185 0 217000 -233.62185 -233.62185 -7.721083e-07 -0.0019400371 0.00060833529 0.0013293854 -233.62185 0 217031 -233.62185 -233.62185 -0.012075096 -0.021450813 -0.01018408 -0.004590396 -233.62185 0 Loop time of 7.51213 on 1 procs for 510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.617600648 -233.621852328 -233.621852328 Force two-norm initial, final = 0.919399 5.29256e-05 Force max component initial, final = 0.86798 4.6836e-05 Final line search alpha, max atom move = 1 4.6836e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1685 | 6.1685 | 6.1685 | 0.0 | 82.11 Neigh | 0.60533 | 0.60533 | 0.60533 | 0.0 | 8.06 Comm | 0.13443 | 0.13443 | 0.13443 | 0.0 | 1.79 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.01 Other | | 0.6026 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27692 ave 27692 max 27692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27692 Ave neighs/atom = 238.724 Neighbor list builds = 119 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 : 217031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217031 -233.50094 -233.50094 121.93558 -40.996879 -78.319796 485.12343 -233.50094 0 217100 -233.50688 -233.50688 3.1905324 3.4789057 3.0012543 3.091437 -233.50688 0 217200 -233.50701 -233.50701 0.91744358 1.1897417 0.70685558 0.85573347 -233.50701 0 217300 -233.50701 -233.50701 -0.37096568 -0.31267004 -1.4505294 0.65030238 -233.50701 0 217400 -233.50701 -233.50701 -0.01202314 -0.024645965 -0.039659229 0.028235773 -233.50701 0 217500 -233.50701 -233.50701 -0.0016741378 -0.001199655 -0.0026080824 -0.0012146759 -233.50701 0 217600 -233.50701 -233.50701 -0.0001043899 -0.00010315032 -8.801236e-05 -0.00012200702 -233.50701 0 217611 -233.50701 -233.50701 5.2611819e-05 7.745967e-06 -3.9599357e-06 0.00015404942 -233.50701 0 Loop time of 8.41284 on 1 procs for 580 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.500936359 -233.507013587 -233.507013587 Force two-norm initial, final = 1.10626 3.38174e-07 Force max component initial, final = 1.05915 3.36266e-07 Final line search alpha, max atom move = 1 3.36266e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0019 | 7.0019 | 7.0019 | 0.0 | 83.23 Neigh | 0.61733 | 0.61733 | 0.61733 | 0.0 | 7.34 Comm | 0.21904 | 0.21904 | 0.21904 | 0.0 | 2.60 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.01 Other | | 0.5732 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 109 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217611 -233.37495 -233.37495 132.79942 -81.126876 -58.866432 538.39156 -233.37495 0 217700 -233.38202 -233.38202 15.994784 8.8240857 35.271776 3.8884904 -233.38202 0 217800 -233.38221 -233.38221 -0.89413856 -2.111226 1.6459061 -2.2170958 -233.38221 0 217900 -233.38221 -233.38221 -0.13546616 0.17340242 -0.1166424 -0.46315851 -233.38221 0 218000 -233.38221 -233.38221 0.00033525437 0.0029711683 -0.0031562543 0.0011908491 -233.38221 0 218100 -233.38221 -233.38221 3.5861443e-05 5.8477933e-05 9.7691279e-05 -4.8584882e-05 -233.38221 0 218200 -233.38221 -233.38221 2.6799441e-07 4.0925801e-06 1.1067984e-06 -4.3953953e-06 -233.38221 0 218300 -233.38221 -233.38221 -1.6205505e-08 -2.1558985e-08 -3.5134016e-08 8.0764863e-09 -233.38221 0 218345 -233.38221 -233.38221 -2.1414129e-09 -1.3042733e-09 -4.760245e-09 -3.597203e-10 -233.38221 0 Loop time of 10.5794 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 = -233.374949908 -233.382212863 -233.382212863 Force two-norm initial, final = 1.22828 1.1554e-11 Force max component initial, final = 1.17582 1.03998e-11 Final line search alpha, max atom move = 1 1.03998e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1842 | 9.1842 | 9.1842 | 0.0 | 86.81 Neigh | 0.55552 | 0.55552 | 0.55552 | 0.0 | 5.25 Comm | 0.22389 | 0.22389 | 0.22389 | 0.0 | 2.12 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 0.01 Other | | 0.614 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 Neighbor list builds = 120 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 : 218345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218345 -233.24774 -233.24774 136.77536 -106.58097 -42.788403 559.69546 -233.24774 0 218400 -233.25503 -233.25503 -6.1709765 -9.2141678 -3.4560568 -5.842705 -233.25503 0 218500 -233.25533 -233.25533 -0.43833866 -0.63077565 -0.33858894 -0.34565139 -233.25533 0 218600 -233.25534 -233.25534 -1.7023521 -2.6027741 -2.0238288 -0.48045344 -233.25534 0 218700 -233.25534 -233.25534 0.23956111 0.16358664 0.22481179 0.33028492 -233.25534 0 218800 -233.25534 -233.25534 0.034455187 0.0068571782 0.049234785 0.047273598 -233.25534 0 218900 -233.25534 -233.25534 0.0013634635 0.0013338705 0.0021875015 0.00056901838 -233.25534 0 219000 -233.25534 -233.25534 1.1026333e-05 -2.3047787e-07 7.3165951e-05 -3.9856474e-05 -233.25534 0 219100 -233.25534 -233.25534 2.7206569e-08 2.2973213e-08 3.6655089e-08 2.1991406e-08 -233.25534 0 219196 -233.25534 -233.25534 -1.597133e-09 -3.1830267e-09 -3.1980673e-09 1.5896949e-09 -233.25534 0 Loop time of 11.9582 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 = -233.247738271 -233.255337086 -233.255337086 Force two-norm initial, final = 1.28085 1.19822e-11 Force max component initial, final = 1.22278 6.98926e-12 Final line search alpha, max atom move = 1 6.98926e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.588 | 10.588 | 10.588 | 0.0 | 88.54 Neigh | 0.45525 | 0.45525 | 0.45525 | 0.0 | 3.81 Comm | 0.21195 | 0.21195 | 0.21195 | 0.0 | 1.77 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.022052 | 0.022052 | 0.022052 | 0.0 | 0.18 Other | | 0.6808 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 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 : 219196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219196 -233.12563 -233.12563 128.27189 -128.05451 -34.179744 547.04994 -233.12563 0 219200 -233.12999 -233.12999 -388.83302 -220.93211 -580.76622 -364.80074 -233.12999 0 219300 -233.13272 -233.13272 2.9678234 5.4643142 -0.22055567 3.6597117 -233.13272 0 219400 -233.13277 -233.13277 2.9433494 4.162193 2.2472494 2.4206057 -233.13277 0 219500 -233.13277 -233.13277 0.10129261 0.16755229 -0.096029937 0.23235549 -233.13277 0 219600 -233.13277 -233.13277 0.024321136 0.019877861 0.038944816 0.014140732 -233.13277 0 219612 -233.13277 -233.13277 0.023650473 0.014269964 0.03035455 0.026326904 -233.13277 0 Loop time of 6.21121 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.125628538 -233.132767065 -233.132767065 Force two-norm initial, final = 1.26135 0.000101016 Force max component initial, final = 1.19561 6.63624e-05 Final line search alpha, max atom move = 1 6.63624e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.192 | 5.192 | 5.192 | 0.0 | 83.59 Neigh | 0.51022 | 0.51022 | 0.51022 | 0.0 | 8.21 Comm | 0.20206 | 0.20206 | 0.20206 | 0.0 | 3.25 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.01 Other | | 0.3058 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 Neighbor list builds = 112 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 : 219612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219612 -233.01319 -233.01319 126.91902 -122.55977 -20.35787 523.67468 -233.01319 0 219700 -233.0194 -233.0194 2.876416 5.3580629 1.2612585 2.0099265 -233.0194 0 219800 -233.01947 -233.01947 0.028997222 0.045820719 0.047026452 -0.0058555052 -233.01947 0 219900 -233.01947 -233.01947 -0.1397096 -0.27801989 -0.28625886 0.14514995 -233.01947 0 220000 -233.01947 -233.01947 0.022530238 0.025573802 0.02590774 0.016109172 -233.01947 0 220100 -233.01947 -233.01947 0.012431012 0.0099770321 0.0098258938 0.01749011 -233.01947 0 220180 -233.01947 -233.01947 0.0011989908 -0.00028626074 -0.0028029066 0.0066861396 -233.01947 0 Loop time of 8.283 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 = -233.013188774 -233.0194698 -233.0194698 Force two-norm initial, final = 1.20512 1.74423e-05 Force max component initial, final = 1.14495 1.46168e-05 Final line search alpha, max atom move = 1 1.46168e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9752 | 6.9752 | 6.9752 | 0.0 | 84.21 Neigh | 0.56551 | 0.56551 | 0.56551 | 0.0 | 6.83 Comm | 0.14108 | 0.14108 | 0.14108 | 0.0 | 1.70 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.01 Other | | 0.5999 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27639 ave 27639 max 27639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27639 Ave neighs/atom = 238.267 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220180 -232.91378 -232.91378 115.20694 -114.24036 -12.266981 472.12816 -232.91378 0 220200 -232.91811 -232.91811 -56.106654 -126.39752 -34.326071 -7.5963708 -232.91811 0 220300 -232.9188 -232.9188 -0.31842518 -1.1394218 -0.8092038 0.99335008 -232.9188 0 220400 -232.91882 -232.91882 0.92408885 0.9283762 1.1300307 0.7138597 -232.91882 0 220500 -232.91882 -232.91882 0.02910596 0.098164287 0.77952781 -0.79037421 -232.91882 0 220600 -232.91882 -232.91882 0.030716071 0.031766098 0.026754812 0.033627303 -232.91882 0 220700 -232.91882 -232.91882 0.011266729 0.0113498 0.020019617 0.0024307689 -232.91882 0 220800 -232.91882 -232.91882 0.0053762354 -0.0079940727 0.014522716 0.0096000629 -232.91882 0 220900 -232.91882 -232.91882 4.6792885e-05 -0.023451404 0.033687426 -0.010095644 -232.91882 0 221000 -232.91882 -232.91882 0.00017216519 0.00030064545 0.00031066363 -9.4813496e-05 -232.91882 0 221099 -232.91882 -232.91882 4.7186454e-06 5.4135825e-05 -0.00011644947 7.6469584e-05 -232.91882 0 Loop time of 12.9023 on 1 procs for 919 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.913781203 -232.918821769 -232.918821769 Force two-norm initial, final = 1.0878 3.79814e-07 Force max component initial, final = 1.03264 2.54771e-07 Final line search alpha, max atom move = 1 2.54771e-07 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.935 | 10.935 | 10.935 | 0.0 | 84.75 Neigh | 0.59679 | 0.59679 | 0.59679 | 0.0 | 4.63 Comm | 0.32655 | 0.32655 | 0.32655 | 0.0 | 2.53 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0018709 | 0.0018709 | 0.0018709 | 0.0 | 0.01 Other | | 1.042 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27574 ave 27574 max 27574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27574 Ave neighs/atom = 237.707 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221099 -232.82918 -232.82918 98.259167 -102.26992 -7.5677925 404.61521 -232.82918 0 221100 -232.82943 -232.82943 -60.96008 -80.985066 -51.109145 -50.786029 -232.82943 0 221200 -232.83289 -232.83289 13.216825 45.536001 -12.890865 7.0053391 -232.83289 0 221300 -232.83291 -232.83291 1.7220735 2.7108382 0.80896257 1.6464197 -232.83291 0 221400 -232.83291 -232.83291 -0.16094752 -0.41526251 -0.22286377 0.15528373 -232.83291 0 221500 -232.83291 -232.83291 -0.00053277543 -0.0018918683 -0.015838657 0.016132199 -232.83291 0 221600 -232.83291 -232.83291 -2.3025463e-06 -1.9217617e-05 9.1583838e-06 3.151594e-06 -232.83291 0 221700 -232.83291 -232.83291 -7.0185802e-09 -4.2707109e-08 1.2923369e-08 8.7279994e-09 -232.83291 0 221759 -232.83291 -232.83291 -1.6637401e-09 -2.3985413e-09 -8.1719974e-11 -2.510959e-09 -232.83291 0 Loop time of 9.38938 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 = -232.829178086 -232.832912657 -232.832912657 Force two-norm initial, final = 0.934503 1.25407e-11 Force max component initial, final = 0.885291 5.49361e-12 Final line search alpha, max atom move = 1 5.49361e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1343 | 8.1343 | 8.1343 | 0.0 | 86.63 Neigh | 0.44119 | 0.44119 | 0.44119 | 0.0 | 4.70 Comm | 0.32422 | 0.32422 | 0.32422 | 0.0 | 3.45 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0013878 | 0.0013878 | 0.0013878 | 0.0 | 0.01 Other | | 0.488 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221759 -232.76054 -232.76054 79.567111 -89.954338 -4.0281428 332.68381 -232.76054 0 221800 -232.76292 -232.76292 15.735655 24.631111 -0.50009935 23.075954 -232.76292 0 221900 -232.76303 -232.76303 0.32339194 0.90948369 3.1666211 -3.105929 -232.76303 0 222000 -232.76303 -232.76303 0.092342226 0.35928252 0.14915367 -0.23140951 -232.76303 0 222100 -232.76303 -232.76303 -0.11985677 -0.16837233 0.33751535 -0.52871333 -232.76303 0 222200 -232.76303 -232.76303 0.0088751442 0.011630926 0.0092215928 0.0057729136 -232.76303 0 222300 -232.76303 -232.76303 0.0010053427 0.00041321873 0.002229298 0.0003735112 -232.76303 0 222400 -232.76303 -232.76303 0.00019629605 0.00030476677 0.00060275113 -0.00031862975 -232.76303 0 222500 -232.76303 -232.76303 9.1065334e-08 1.3464855e-05 1.4419317e-05 -2.7610976e-05 -232.76303 0 222558 -232.76303 -232.76303 5.5545136e-08 4.2309287e-08 4.3735692e-08 8.0590429e-08 -232.76303 0 Loop time of 11.1849 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 = -232.760538421 -232.763032375 -232.763032375 Force two-norm initial, final = 0.771244 2.24043e-10 Force max component initial, final = 0.728138 1.76379e-10 Final line search alpha, max atom move = 1 1.76379e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4617 | 9.4617 | 9.4617 | 0.0 | 84.59 Neigh | 0.51623 | 0.51623 | 0.51623 | 0.0 | 4.62 Comm | 0.27474 | 0.27474 | 0.27474 | 0.0 | 2.46 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.00 Modify | 0.038351 | 0.038351 | 0.038351 | 0.0 | 0.34 Other | | 0.8936 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27672 ave 27672 max 27672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27672 Ave neighs/atom = 238.552 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 : 222558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222558 -232.7086 -232.7086 57.895707 -73.644415 -2.6447224 249.97626 -232.7086 0 222600 -232.70995 -232.70995 -16.773377 -46.344235 4.5456239 -8.5215204 -232.70995 0 222700 -232.71003 -232.71003 -0.4914694 -0.38519135 -0.12075845 -0.96845839 -232.71003 0 222800 -232.71003 -232.71003 -0.22261832 0.29177574 -0.99167973 0.032049025 -232.71003 0 222900 -232.71003 -232.71003 -0.1835448 -0.69464477 0.36421464 -0.22020427 -232.71003 0 223000 -232.71003 -232.71003 -0.0022654485 0.020423753 -0.017108239 -0.01011186 -232.71003 0 223100 -232.71003 -232.71003 -0.00049897266 0.00021549662 0.00044859885 -0.0021610134 -232.71003 0 223200 -232.71003 -232.71003 -6.4022096e-05 -7.1769391e-05 -1.5838165e-05 -0.00010445873 -232.71003 0 223258 -232.71003 -232.71003 -0.00015449942 -0.00016674643 -0.0001318089 -0.00016494293 -232.71003 0 Loop time of 9.90025 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 = -232.708603892 -232.710029288 -232.710029288 Force two-norm initial, final = 0.583324 5.91842e-07 Force max component initial, final = 0.54726 3.65149e-07 Final line search alpha, max atom move = 1 3.65149e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5513 | 8.5513 | 8.5513 | 0.0 | 86.37 Neigh | 0.5264 | 0.5264 | 0.5264 | 0.0 | 5.32 Comm | 0.15928 | 0.15928 | 0.15928 | 0.0 | 1.61 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0014648 | 0.0014648 | 0.0014648 | 0.0 | 0.01 Other | | 0.6616 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27650 ave 27650 max 27650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27650 Ave neighs/atom = 238.362 Neighbor list builds = 93 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223258 -232.6736 -232.6736 39.274498 -50.262087 -4.1555922 172.24117 -232.6736 0 223300 -232.67422 -232.67422 -15.598546 -16.873635 -0.39383929 -29.528163 -232.67422 0 223400 -232.67426 -232.67426 1.9271591 3.091016 2.2129767 0.47748457 -232.67426 0 223500 -232.67426 -232.67426 0.07787171 0.29153072 -0.18568722 0.12777163 -232.67426 0 223600 -232.67427 -232.67427 0.032906545 0.16177072 -0.17213485 0.10908377 -232.67427 0 223700 -232.67427 -232.67427 0.25368824 0.12964035 0.25094088 0.38048349 -232.67427 0 223800 -232.67427 -232.67427 0.22614543 0.0845102 0.16503508 0.428891 -232.67427 0 223900 -232.67427 -232.67427 0.013085549 -0.024020905 -0.0031064001 0.066383954 -232.67427 0 224000 -232.67427 -232.67427 -0.0033407147 -0.0029893296 -0.0035888174 -0.0034439971 -232.67427 0 224100 -232.67427 -232.67427 -0.00054109888 -0.00098171911 -0.0021750338 0.0015334563 -232.67427 0 224200 -232.67427 -232.67427 1.26794e-06 -2.3222863e-06 7.6836221e-06 -1.5575159e-06 -232.67427 0 224300 -232.67427 -232.67427 2.4938918e-05 4.3703561e-05 7.4077711e-06 2.3705422e-05 -232.67427 0 224342 -232.67427 -232.67427 2.8063764e-08 1.1117641e-07 -3.5073346e-07 3.2374834e-07 -232.67427 0 Loop time of 14.8266 on 1 procs for 1084 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.673598527 -232.674265616 -232.674265616 Force two-norm initial, final = 0.401496 1.11193e-09 Force max component initial, final = 0.377152 7.68072e-10 Final line search alpha, max atom move = 1 7.68072e-10 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.979 | 12.979 | 12.979 | 0.0 | 87.54 Neigh | 0.33231 | 0.33231 | 0.33231 | 0.0 | 2.24 Comm | 0.40637 | 0.40637 | 0.40637 | 0.0 | 2.74 Output | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.00 Modify | 0.0022657 | 0.0022657 | 0.0022657 | 0.0 | 0.02 Other | | 1.106 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27644 ave 27644 max 27644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27644 Ave neighs/atom = 238.31 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 : 224342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224342 -232.65572 -232.65572 18.811194 -25.691748 -3.9165586 86.041888 -232.65572 0 224400 -232.65589 -232.65589 0.21556686 0.34976882 0.90557373 -0.60864197 -232.65589 0 224500 -232.6559 -232.6559 -0.032223035 -0.0056945289 -0.11383309 0.02285851 -232.6559 0 224600 -232.6559 -232.6559 -0.08356658 -0.10552534 0.23084437 -0.37601877 -232.6559 0 224700 -232.6559 -232.6559 -0.0031135381 0.017987909 0.024985342 -0.052313865 -232.6559 0 224800 -232.6559 -232.6559 2.195861e-05 -3.5925978e-05 -4.7807268e-05 0.00014960908 -232.6559 0 224851 -232.6559 -232.6559 -0.00033604684 -0.00028934061 -0.00030058425 -0.00041821567 -232.6559 0 Loop time of 7.00277 on 1 procs for 509 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.655715352 -232.655895573 -232.655895573 Force two-norm initial, final = 0.201417 1.29568e-06 Force max component initial, final = 0.188428 9.15864e-07 Final line search alpha, max atom move = 1 9.15864e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2807 | 6.2807 | 6.2807 | 0.0 | 89.69 Neigh | 0.2027 | 0.2027 | 0.2027 | 0.0 | 2.89 Comm | 0.18111 | 0.18111 | 0.18111 | 0.0 | 2.59 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.01 Other | | 0.3371 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27632 ave 27632 max 27632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27632 Ave neighs/atom = 238.207 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 : 224851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224851 -232.65499 -232.65499 2.7351173 2.0146816 0.11309202 6.0775784 -232.65499 0 224900 -232.655 -232.655 -0.14734304 -0.1676866 0.038784173 -0.31312668 -232.655 0 225000 -232.655 -232.655 -0.054365813 0.70536929 -0.59195662 -0.27651011 -232.655 0 225100 -232.655 -232.655 0.026143098 0.1595376 -0.048224567 -0.03288374 -232.655 0 225200 -232.655 -232.655 -0.010752656 -0.054545 0.019752552 0.0025344794 -232.655 0 225300 -232.655 -232.655 3.2319891e-05 -6.5871685e-05 -2.8144717e-05 0.00019097607 -232.655 0 225400 -232.655 -232.655 1.4589315e-07 -6.5283672e-08 3.4530894e-07 1.5765418e-07 -232.655 0 225418 -232.655 -232.655 7.0784002e-08 7.9019489e-08 5.9072324e-08 7.4260192e-08 -232.655 0 Loop time of 7.64993 on 1 procs for 567 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.654989279 -232.655001088 -232.655001088 Force two-norm initial, final = 0.0178661 4.05126e-10 Force max component initial, final = 0.0133105 1.73062e-10 Final line search alpha, max atom move = 1 1.73062e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8094 | 6.8094 | 6.8094 | 0.0 | 89.01 Neigh | 0.090345 | 0.090345 | 0.090345 | 0.0 | 1.18 Comm | 0.15002 | 0.15002 | 0.15002 | 0.0 | 1.96 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.01 Other | | 0.5988 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 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 : 225418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225418 -232.67144 -232.67144 -14.794617 26.031371 4.1332514 -74.548474 -232.67144 0 225500 -232.67158 -232.67158 -0.44772399 -1.2706616 0.29678016 -0.36929052 -232.67158 0 225600 -232.67158 -232.67158 0.49976587 0.25887703 0.046015982 1.1944046 -232.67158 0 225700 -232.67159 -232.67159 -0.046795651 -0.0045913674 -0.033115582 -0.10268001 -232.67159 0 225800 -232.67159 -232.67159 0.003340154 -0.017674425 0.022079416 0.0056154707 -232.67159 0 225889 -232.67159 -232.67159 0.00012043361 0.00026608778 -0.00038661917 0.00048183223 -232.67159 0 Loop time of 6.48135 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.671440292 -232.671585091 -232.671585091 Force two-norm initial, final = 0.177278 3.95401e-06 Force max component initial, final = 0.16327 1.05529e-06 Final line search alpha, max atom move = 1 1.05529e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.777 | 5.777 | 5.777 | 0.0 | 89.13 Neigh | 0.13155 | 0.13155 | 0.13155 | 0.0 | 2.03 Comm | 0.21165 | 0.21165 | 0.21165 | 0.0 | 3.27 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.017287 | 0.017287 | 0.017287 | 0.0 | 0.27 Other | | 0.3437 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27649 ave 27649 max 27649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27649 Ave neighs/atom = 238.353 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 : 225889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225889 -232.705 -232.705 -34.45252 46.802396 4.804134 -154.96409 -232.705 0 225900 -232.70547 -232.70547 -5.3318063 8.6641457 -9.1472967 -15.512268 -232.70547 0 226000 -232.70558 -232.70558 -1.8973913 -1.7203215 -2.9902631 -0.98158934 -232.70558 0 226100 -232.70558 -232.70558 0.44923183 0.29900495 0.93158256 0.117108 -232.70558 0 226200 -232.70558 -232.70558 0.14011598 0.41972152 0.13623862 -0.1356122 -232.70558 0 226300 -232.70558 -232.70558 -1.9794836e-05 -0.0203624 -0.0056248713 0.025927887 -232.70558 0 226400 -232.70558 -232.70558 -0.00010770277 -0.0002661414 -5.0530859e-05 -6.4360434e-06 -232.70558 0 226478 -232.70558 -232.70558 -0.00023655973 -0.00049491905 -0.00036028249 0.00014552235 -232.70558 0 Loop time of 8.15612 on 1 procs for 589 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.704999538 -232.705577726 -232.705577726 Force two-norm initial, final = 0.362536 1.44438e-06 Force max component initial, final = 0.339372 1.08369e-06 Final line search alpha, max atom move = 1 1.08369e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0049 | 7.0049 | 7.0049 | 0.0 | 85.89 Neigh | 0.24528 | 0.24528 | 0.24528 | 0.0 | 3.01 Comm | 0.21566 | 0.21566 | 0.21566 | 0.0 | 2.64 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.01 Other | | 0.6888 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27649 ave 27649 max 27649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27649 Ave neighs/atom = 238.353 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 : 226478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226478 -232.7555 -232.7555 -56.878808 64.004284 2.5119896 -237.1527 -232.7555 0 226500 -232.75668 -232.75668 -35.161734 -20.392205 -51.385225 -33.70777 -232.75668 0 226600 -232.75681 -232.75681 0.45094558 0.55094472 -0.10703472 0.90892675 -232.75681 0 226700 -232.75682 -232.75682 -0.11397148 1.7296102 -1.1182999 -0.95322471 -232.75682 0 226800 -232.75682 -232.75682 0.0046290949 0.0015072664 -0.0037064163 0.016086435 -232.75682 0 226900 -232.75682 -232.75682 -0.0039000918 0.0054169212 0.00035679248 -0.017473989 -232.75682 0 227000 -232.75682 -232.75682 -0.00010302699 -4.7500251e-05 -0.000119993 -0.00014158774 -232.75682 0 227100 -232.75682 -232.75682 -3.1603514e-08 5.2743145e-08 -2.3731066e-07 8.9756974e-08 -232.75682 0 227200 -232.75682 -232.75682 -4.6497684e-08 -2.2356598e-07 -2.493278e-07 3.3340072e-07 -232.75682 0 227297 -232.75682 -232.75682 1.5893736e-09 2.0613881e-09 1.0848672e-09 1.6218654e-09 -232.75682 0 Loop time of 11.383 on 1 procs for 819 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 = -232.755498205 -232.756816428 -232.756816428 Force two-norm initial, final = 0.549461 8.31707e-12 Force max component initial, final = 0.519302 4.5127e-12 Final line search alpha, max atom move = 1 4.5127e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7756 | 9.7756 | 9.7756 | 0.0 | 85.88 Neigh | 0.46468 | 0.46468 | 0.46468 | 0.0 | 4.08 Comm | 0.34736 | 0.34736 | 0.34736 | 0.0 | 3.05 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0016329 | 0.0016329 | 0.0016329 | 0.0 | 0.01 Other | | 0.7935 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227297 -232.82271 -232.82271 -75.931484 81.599296 0.49112997 -309.88488 -232.82271 0 227300 -232.82311 -232.82311 4.6653965 -262.78311 116.32702 160.45228 -232.82311 0 227400 -232.82502 -232.82502 0.075043116 -0.064822391 0.11393865 0.17601309 -232.82502 0 227500 -232.82502 -232.82502 -0.068442077 0.74800139 -0.26997262 -0.683355 -232.82502 0 227600 -232.82502 -232.82502 -0.068408847 0.058589398 -0.16151587 -0.10230007 -232.82502 0 227700 -232.82502 -232.82502 0.02034522 -0.038644295 0.0024071164 0.09727284 -232.82502 0 227800 -232.82502 -232.82502 0.057975806 0.04147915 0.049191196 0.083257073 -232.82502 0 227900 -232.82502 -232.82502 0.0068730091 -0.0018602436 0.0088687653 0.013610506 -232.82502 0 228000 -232.82502 -232.82502 0.0053483476 0.0059348001 0.0069188356 0.0031914071 -232.82502 0 228100 -232.82502 -232.82502 3.3385956e-06 3.2588899e-06 3.2858379e-06 3.4710589e-06 -232.82502 0 228181 -232.82502 -232.82502 3.9128762e-09 6.4338937e-09 7.3721195e-09 -2.0673845e-09 -232.82502 0 Loop time of 12.1613 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 = -232.822712611 -232.825018279 -232.825018279 Force two-norm initial, final = 0.716836 2.30221e-11 Force max component initial, final = 0.678435 1.61366e-11 Final line search alpha, max atom move = 1 1.61366e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.678 | 10.678 | 10.678 | 0.0 | 87.80 Neigh | 0.33029 | 0.33029 | 0.33029 | 0.0 | 2.72 Comm | 0.29333 | 0.29333 | 0.29333 | 0.0 | 2.41 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0222 | 0.0222 | 0.0222 | 0.0 | 0.18 Other | | 0.8371 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27692 ave 27692 max 27692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27692 Ave neighs/atom = 238.724 Neighbor list builds = 62 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 : 228181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228181 -232.90611 -232.90611 -92.973652 92.155153 3.1530459 -374.22916 -232.90611 0 228200 -232.90908 -232.90908 3.238314 -0.2553034 8.2274622 1.7427833 -232.90908 0 228300 -232.90951 -232.90951 0.96958647 3.5174632 1.3676682 -1.976372 -232.90951 0 228400 -232.90953 -232.90953 0.52939655 1.291459 0.34627675 -0.04954611 -232.90953 0 228500 -232.90953 -232.90953 -0.36621864 -0.44463495 -0.13915156 -0.51486941 -232.90953 0 228600 -232.90953 -232.90953 0.037480443 0.53484683 -0.23723532 -0.18517018 -232.90953 0 228700 -232.90953 -232.90953 0.066799309 0.08647278 -0.0084781819 0.12240333 -232.90953 0 228800 -232.90953 -232.90953 0.018705494 0.010344319 0.032174686 0.013597477 -232.90953 0 228900 -232.90953 -232.90953 -0.00023361759 0.0061981768 -0.00098237113 -0.0059166585 -232.90953 0 229000 -232.90953 -232.90953 1.4004444e-07 1.425673e-07 4.0594325e-07 -1.2837724e-07 -232.90953 0 229100 -232.90953 -232.90953 -1.1298626e-08 -2.4313289e-08 8.4414852e-09 -1.8024074e-08 -232.90953 0 229131 -232.90953 -232.90953 1.0831389e-08 8.7773601e-09 1.2814429e-08 1.0902378e-08 -232.90953 0 Loop time of 13.2951 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 = -232.906110014 -232.90953122 -232.90953122 Force two-norm initial, final = 0.862493 4.50716e-11 Force max component initial, final = 0.81909 2.80407e-11 Final line search alpha, max atom move = 1 2.80407e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.506 | 11.506 | 11.506 | 0.0 | 86.54 Neigh | 0.6021 | 0.6021 | 0.6021 | 0.0 | 4.53 Comm | 0.32924 | 0.32924 | 0.32924 | 0.0 | 2.48 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.0018957 | 0.0018957 | 0.0018957 | 0.0 | 0.01 Other | | 0.8554 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27576 ave 27576 max 27576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27576 Ave neighs/atom = 237.724 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229131 -233.00425 -233.00425 -104.39059 102.45344 9.9493599 -425.57456 -233.00425 0 229200 -233.00876 -233.00876 23.333752 30.617216 21.462817 17.921223 -233.00876 0 229300 -233.00887 -233.00887 -1.1365123 -0.77463056 -0.95851654 -1.6763899 -233.00887 0 229400 -233.00887 -233.00887 0.31650549 0.4674992 0.17428663 0.30773065 -233.00887 0 229500 -233.00887 -233.00887 -0.44293594 0.22015242 -0.19929573 -1.3496645 -233.00887 0 229600 -233.00887 -233.00887 -0.25230207 -0.13531593 -0.17362604 -0.44796424 -233.00887 0 229700 -233.00887 -233.00887 -0.054066849 -0.14143418 -0.15206189 0.13129553 -233.00887 0 229800 -233.00887 -233.00887 -0.075504505 -0.026273989 -0.10414478 -0.096094743 -233.00887 0 229900 -233.00887 -233.00887 -9.6829993e-05 0.00016535747 0.00047018854 -0.00092603599 -233.00887 0 230000 -233.00887 -233.00887 3.5650401e-05 1.9515726e-05 -1.9324063e-05 0.00010675954 -233.00887 0 230100 -233.00887 -233.00887 -3.1463415e-07 8.5042721e-07 -1.0753286e-06 -7.1900106e-07 -233.00887 0 230200 -233.00887 -233.00887 -1.8858778e-09 4.6907753e-08 2.2973142e-08 -7.5538529e-08 -233.00887 0 230300 -233.00887 -233.00887 -3.4044767e-09 -2.4908265e-09 -5.5280846e-09 -2.1945191e-09 -233.00887 0 230324 -233.00887 -233.00887 1.4693449e-09 5.8100334e-10 -1.6638998e-10 3.9934214e-09 -233.00887 0 Loop time of 16.4231 on 1 procs for 1193 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.004252186 -233.008869101 -233.008869101 Force two-norm initial, final = 0.980423 9.38238e-12 Force max component initial, final = 0.931183 8.73853e-12 Final line search alpha, max atom move = 1 8.73853e-12 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.467 | 14.467 | 14.467 | 0.0 | 88.09 Neigh | 0.5178 | 0.5178 | 0.5178 | 0.0 | 3.15 Comm | 0.36099 | 0.36099 | 0.36099 | 0.0 | 2.20 Output | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.00 Modify | 0.0023603 | 0.0023603 | 0.0023603 | 0.0 | 0.01 Other | | 1.074 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27622 ave 27622 max 27622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27622 Ave neighs/atom = 238.121 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230324 -233.11521 -233.11521 -109.81633 113.63838 19.199664 -462.28703 -233.11521 0 230400 -233.12073 -233.12073 11.684966 16.217311 26.388523 -7.5509343 -233.12073 0 230500 -233.12086 -233.12086 -0.024524389 0.024730268 0.11018663 -0.20849007 -233.12086 0 230600 -233.12086 -233.12086 0.065940747 -0.090954736 0.18531593 0.10346105 -233.12086 0 230700 -233.12086 -233.12086 -0.10480594 0.27369507 -0.45271456 -0.13539833 -233.12086 0 230800 -233.12086 -233.12086 -0.0046171102 -0.0034207674 -0.0051757426 -0.0052548205 -233.12086 0 230900 -233.12086 -233.12086 -0.0050148323 -0.0073258273 -0.0011111696 -0.0066075 -233.12086 0 231000 -233.12086 -233.12086 -6.7498402e-05 2.4426465e-05 -0.00012497548 -0.00010194619 -233.12086 0 231050 -233.12086 -233.12086 0.0001129019 0.00015592521 0.00014691409 3.586641e-05 -233.12086 0 Loop time of 10.3785 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.115208904 -233.12085993 -233.12085993 Force two-norm initial, final = 1.06752 4.75892e-07 Force max component initial, final = 1.01116 3.40868e-07 Final line search alpha, max atom move = 1 3.40868e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8408 | 8.8408 | 8.8408 | 0.0 | 85.18 Neigh | 0.64236 | 0.64236 | 0.64236 | 0.0 | 6.19 Comm | 0.24422 | 0.24422 | 0.24422 | 0.0 | 2.35 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.0014443 | 0.0014443 | 0.0014443 | 0.0 | 0.01 Other | | 0.6494 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27655 ave 27655 max 27655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27655 Ave neighs/atom = 238.405 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231050 -233.23576 -233.23576 -120.25745 109.54815 28.147488 -498.46799 -233.23576 0 231100 -233.24203 -233.24203 34.642251 1.0050213 73.778346 29.143386 -233.24203 0 231200 -233.24236 -233.24236 4.9299982 7.7293401 9.582912 -2.5222574 -233.24236 0 231300 -233.24236 -233.24236 0.60651193 -1.3226927 1.410569 1.7316595 -233.24236 0 231400 -233.24236 -233.24236 0.083601947 0.652963 -0.4647348 0.062577651 -233.24236 0 231500 -233.24236 -233.24236 0.1393801 0.15683695 0.44338288 -0.18207954 -233.24236 0 231600 -233.24236 -233.24236 0.021685097 0.010074265 0.0021929173 0.052788108 -233.24236 0 231700 -233.24236 -233.24236 -0.021717554 -0.023041651 -0.042815661 0.00070465054 -233.24236 0 231800 -233.24236 -233.24236 -1.3747268e-05 1.9939496e-05 -3.1131528e-05 -3.0049771e-05 -233.24236 0 231900 -233.24236 -233.24236 -1.4057427e-08 1.0751137e-07 -2.388404e-07 8.9156749e-08 -233.24236 0 232000 -233.24236 -233.24236 9.5268292e-09 1.3022811e-08 5.5023976e-09 1.0055279e-08 -233.24236 0 232001 -233.24236 -233.24236 -1.4165054e-08 -1.4345281e-08 -1.4259522e-08 -1.389036e-08 -233.24236 0 Loop time of 13.3136 on 1 procs for 951 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.235756361 -233.242361376 -233.242361376 Force two-norm initial, final = 1.14495 6.94519e-11 Force max component initial, final = 1.0899 3.13476e-11 Final line search alpha, max atom move = 1 3.13476e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.361 | 11.361 | 11.361 | 0.0 | 85.33 Neigh | 0.72176 | 0.72176 | 0.72176 | 0.0 | 5.42 Comm | 0.39001 | 0.39001 | 0.39001 | 0.0 | 2.93 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0019565 | 0.0019565 | 0.0019565 | 0.0 | 0.01 Other | | 0.8385 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232001 -233.36175 -233.36175 -122.76185 96.956975 37.324634 -502.56715 -233.36175 0 232100 -233.3687 -233.3687 -14.736708 -4.8331071 -54.651887 15.27487 -233.3687 0 232200 -233.36876 -233.36876 -0.23313454 0.53749835 -1.8528158 0.61591382 -233.36876 0 232300 -233.36877 -233.36877 -2.5402674 0.99745916 -1.2805346 -7.3377267 -233.36877 0 232400 -233.36877 -233.36877 0.073056241 0.053554578 0.096302362 0.069311783 -233.36877 0 232500 -233.36877 -233.36877 -0.012375717 -0.047386507 -0.035836675 0.046096031 -233.36877 0 232591 -233.36877 -233.36877 0.00020336522 0.00093959929 0.0007532462 -0.0010827498 -233.36877 0 Loop time of 8.67386 on 1 procs for 590 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.361748644 -233.368772287 -233.368772287 Force two-norm initial, final = 1.15055 4.19869e-06 Force max component initial, final = 1.09844 2.3669e-06 Final line search alpha, max atom move = 1 2.3669e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1852 | 7.1852 | 7.1852 | 0.0 | 82.84 Neigh | 0.64571 | 0.64571 | 0.64571 | 0.0 | 7.44 Comm | 0.30784 | 0.30784 | 0.30784 | 0.0 | 3.55 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.01 Other | | 0.5338 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27645 ave 27645 max 27645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27645 Ave neighs/atom = 238.319 Neighbor list builds = 147 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 : 232591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232591 -233.48705 -233.48705 -121.04499 74.154943 50.700584 -487.99051 -233.48705 0 232600 -233.49164 -233.49164 -165.67898 -236.1246 -192.50716 -68.405168 -233.49164 0 232700 -233.49374 -233.49374 1.2998872 -15.234976 5.3201079 13.814529 -233.49374 0 232800 -233.4938 -233.4938 -0.076488812 0.5163305 -0.21447417 -0.53132277 -233.4938 0 232900 -233.4938 -233.4938 0.19905715 0.57077325 0.67428616 -0.64788797 -233.4938 0 233000 -233.4938 -233.4938 0.0053555016 0.15869417 0.053522212 -0.19614988 -233.4938 0 233100 -233.4938 -233.4938 0.075327155 0.10386604 0.14646929 -0.02435387 -233.4938 0 233200 -233.4938 -233.4938 0.17033305 0.2151022 0.14924187 0.14665508 -233.4938 0 233300 -233.4938 -233.4938 -0.0029051123 0.011153279 -0.031380832 0.011512216 -233.4938 0 233400 -233.4938 -233.4938 0.00025520599 0.00025808431 0.00027919158 0.00022834208 -233.4938 0 233500 -233.4938 -233.4938 1.0374935e-07 -1.4035017e-06 3.5373153e-07 1.3610182e-06 -233.4938 0 233600 -233.4938 -233.4938 -3.6155089e-08 8.9959901e-08 -4.8878264e-07 2.9035747e-07 -233.4938 0 233687 -233.4938 -233.4938 1.8390668e-09 3.7699293e-09 2.5228823e-09 -7.7561108e-10 -233.4938 0 Loop time of 15.4533 on 1 procs for 1096 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.487046682 -233.493802126 -233.493802126 Force two-norm initial, final = 1.11295 1.74723e-11 Force max component initial, final = 1.06617 8.23208e-12 Final line search alpha, max atom move = 1 8.23208e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.012 | 13.012 | 13.012 | 0.0 | 84.20 Neigh | 0.91918 | 0.91918 | 0.91918 | 0.0 | 5.95 Comm | 0.42952 | 0.42952 | 0.42952 | 0.0 | 2.78 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.038952 | 0.038952 | 0.038952 | 0.0 | 0.25 Other | | 1.053 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27617 ave 27617 max 27617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27617 Ave neighs/atom = 238.078 Neighbor list builds = 160 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 : 233687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233687 -233.60394 -233.60394 -113.05001 42.010121 69.35272 -450.51289 -233.60394 0 233700 -233.60826 -233.60826 -70.642848 -66.42272 -54.421329 -91.084495 -233.60826 0 233800 -233.60956 -233.60956 -9.640031 -11.409501 -17.832424 0.32183265 -233.60956 0 233900 -233.60973 -233.60973 -5.664267 -1.578484 -5.8410301 -9.5732868 -233.60973 0 234000 -233.60974 -233.60974 -0.83795831 -0.95803787 -2.5390646 0.98322757 -233.60974 0 234100 -233.60974 -233.60974 0.38680657 -0.13738316 -0.11156382 1.4093667 -233.60974 0 234200 -233.60974 -233.60974 -0.027878731 -0.015680794 -0.015842089 -0.052113311 -233.60974 0 234300 -233.60974 -233.60974 -0.0059284022 -0.009477157 -0.0043942714 -0.0039137783 -233.60974 0 234400 -233.60974 -233.60974 -0.0012498717 -0.021232966 0.0086468331 0.0088365179 -233.60974 0 234500 -233.60974 -233.60974 -3.1579056e-06 5.3245962e-06 -0.00020873121 0.0001939329 -233.60974 0 234600 -233.60974 -233.60974 -4.9767843e-06 -2.842285e-06 -1.7706321e-06 -1.0317436e-05 -233.60974 0 234700 -233.60974 -233.60974 -1.9304624e-07 -8.2142249e-08 -2.9976614e-07 -1.9723033e-07 -233.60974 0 234739 -233.60974 -233.60974 2.669964e-08 2.1333949e-08 3.547963e-08 2.3285339e-08 -233.60974 0 Loop time of 15.5937 on 1 procs for 1052 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.603935794 -233.609743788 -233.609743788 Force two-norm initial, final = 1.02654 1.09228e-10 Force max component initial, final = 0.983939 7.74615e-11 Final line search alpha, max atom move = 1 7.74615e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.641 | 12.641 | 12.641 | 0.0 | 81.07 Neigh | 1.4241 | 1.4241 | 1.4241 | 0.0 | 9.13 Comm | 0.44482 | 0.44482 | 0.44482 | 0.0 | 2.85 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 Modify | 0.0021973 | 0.0021973 | 0.0021973 | 0.0 | 0.01 Other | | 1.081 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27622 ave 27622 max 27622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27622 Ave neighs/atom = 238.121 Neighbor list builds = 280 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 : 234739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234739 -233.70409 -233.70409 -95.898263 1.1033393 89.860676 -378.6588 -233.70409 0 234800 -233.70816 -233.70816 -1.7565048 -1.8800972 -1.3606059 -2.0288113 -233.70816 0 234900 -233.70827 -233.70827 0.38215508 -0.73653445 -0.80632862 2.6893283 -233.70827 0 235000 -233.70828 -233.70828 0.12035425 0.14630156 0.13447781 0.080283378 -233.70828 0 235100 -233.70828 -233.70828 -0.038399871 -0.033988505 -0.02047167 -0.060739437 -233.70828 0 235200 -233.70828 -233.70828 0.0096411887 0.010720048 0.011279465 0.0069240527 -233.70828 0 235300 -233.70828 -233.70828 1.4616976e-07 -4.5214496e-06 -6.0321376e-06 1.0992097e-05 -233.70828 0 235400 -233.70828 -233.70828 -1.0865462e-07 -3.8333752e-07 1.5536221e-07 -9.7988566e-08 -233.70828 0 235500 -233.70828 -233.70828 2.1923226e-09 1.6542789e-08 -2.3078736e-08 1.3112914e-08 -233.70828 0 235600 -233.70828 -233.70828 -1.7321022e-09 -3.332534e-09 -1.2195491e-09 -6.4422351e-10 -233.70828 0 235614 -233.70828 -233.70828 -8.7590512e-10 -2.1530736e-09 -5.7988698e-10 1.0524518e-10 -233.70828 0 Loop time of 12.2764 on 1 procs for 875 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 = -233.704088451 -233.708279397 -233.708279397 Force two-norm initial, final = 0.872558 5.91458e-12 Force max component initial, final = 0.826744 4.69932e-12 Final line search alpha, max atom move = 1 4.69932e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.51 | 10.51 | 10.51 | 0.0 | 85.61 Neigh | 0.54251 | 0.54251 | 0.54251 | 0.0 | 4.42 Comm | 0.37821 | 0.37821 | 0.37821 | 0.0 | 3.08 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0017936 | 0.0017936 | 0.0017936 | 0.0 | 0.01 Other | | 0.8436 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27611 ave 27611 max 27611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27611 Ave neighs/atom = 238.026 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 : 235614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235614 -233.77955 -233.77955 -71.939731 -45.954103 111.36869 -281.23378 -233.77955 0 235700 -233.78181 -233.78181 -0.72973707 3.2599385 -6.0316687 0.58251898 -233.78181 0 235800 -233.78193 -233.78193 -0.7882087 0.35258292 -1.1046005 -1.6126085 -233.78193 0 235900 -233.78193 -233.78193 -0.082236113 -0.08706472 0.070963767 -0.23060739 -233.78193 0 236000 -233.78193 -233.78193 -0.38534888 -0.59494816 0.24840292 -0.8095014 -233.78193 0 236100 -233.78193 -233.78193 -0.099961274 -0.083386925 -0.12830118 -0.088195717 -233.78193 0 236200 -233.78193 -233.78193 -0.10558921 -0.069553638 -0.13646946 -0.11074454 -233.78193 0 236300 -233.78193 -233.78193 -0.043462496 -0.051106591 -0.036443959 -0.042836938 -233.78193 0 236400 -233.78193 -233.78193 -0.0040084464 -0.010445666 -0.0014567183 -0.0001229553 -233.78193 0 236500 -233.78193 -233.78193 1.5754588e-08 1.1979962e-08 2.2268492e-07 -1.8740112e-07 -233.78193 0 236600 -233.78193 -233.78193 4.0996938e-08 8.7994746e-08 -2.6208343e-08 6.120441e-08 -233.78193 0 236629 -233.78193 -233.78193 7.0914754e-10 1.787699e-09 8.2122745e-10 -4.8148382e-10 -233.78193 0 Loop time of 14.208 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.779554373 -233.781930394 -233.781930394 Force two-norm initial, final = 0.684334 7.03475e-12 Force max component initial, final = 0.613873 3.90153e-12 Final line search alpha, max atom move = 1 3.90153e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.458 | 12.458 | 12.458 | 0.0 | 87.68 Neigh | 0.56834 | 0.56834 | 0.56834 | 0.0 | 4.00 Comm | 0.35748 | 0.35748 | 0.35748 | 0.0 | 2.52 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.022423 | 0.022423 | 0.022423 | 0.0 | 0.16 Other | | 0.8015 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27611 ave 27611 max 27611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27611 Ave neighs/atom = 238.026 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 : 236629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236629 -233.82508 -233.82508 -41.843523 -92.198095 132.45786 -165.79033 -233.82508 0 236700 -233.82596 -233.82596 -2.7533411 -3.3928048 -2.5766078 -2.2906108 -233.82596 0 236800 -233.82597 -233.82597 -0.8923689 -0.27024372 0.07846098 -2.485324 -233.82597 0 236900 -233.82597 -233.82597 0.013338029 0.015177331 -0.0012491842 0.026085939 -233.82597 0 237000 -233.82597 -233.82597 0.0022459558 2.7853034e-05 0.0044330012 0.0022770132 -233.82597 0 237098 -233.82597 -233.82597 7.3900198e-07 -6.5073714e-07 -9.8414886e-07 3.851892e-06 -233.82597 0 Loop time of 6.59384 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 = -233.825079199 -233.825972821 -233.825972821 Force two-norm initial, final = 0.512997 8.94836e-09 Force max component initial, final = 0.361816 8.40701e-09 Final line search alpha, max atom move = 1 8.40701e-09 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.495 | 5.495 | 5.495 | 0.0 | 83.34 Neigh | 0.29956 | 0.29956 | 0.29956 | 0.0 | 4.54 Comm | 0.27457 | 0.27457 | 0.27457 | 0.0 | 4.16 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.041785 | 0.041785 | 0.041785 | 0.0 | 0.63 Other | | 0.4828 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27607 ave 27607 max 27607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27607 Ave neighs/atom = 237.991 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 : 237098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237098 -233.83932 -233.83932 -13.860981 -139.01916 147.76148 -50.325257 -233.83932 0 237100 -233.8394 -233.8394 -4.8569564 -0.81093418 -14.191455 0.43152006 -233.8394 0 237200 -233.8395 -233.8395 -0.15632648 -0.36122256 -0.40218188 0.29442499 -233.8395 0 237300 -233.8395 -233.8395 0.31453499 0.82752748 0.81343908 -0.6973616 -233.8395 0 237400 -233.8395 -233.8395 -0.1439223 -0.31019845 -0.34062704 0.21905859 -233.8395 0 237500 -233.8395 -233.8395 0.45656061 0.2330922 0.49002912 0.64656052 -233.8395 0 237600 -233.8395 -233.8395 -0.0012157315 -0.0064838866 0.011700354 -0.008863662 -233.8395 0 237700 -233.8395 -233.8395 0.0012415257 -0.018056783 0.014037903 0.0077434563 -233.8395 0 237800 -233.8395 -233.8395 0.0089491937 -0.0020239165 0.01481766 0.014053837 -233.8395 0 237900 -233.8395 -233.8395 -2.469424e-05 -6.8843771e-05 6.9497702e-05 -7.4736653e-05 -233.8395 0 238000 -233.8395 -233.8395 -2.4174357e-07 2.2457899e-06 2.9522693e-06 -5.92329e-06 -233.8395 0 238100 -233.8395 -233.8395 8.2417261e-08 4.0863456e-07 1.607667e-07 -3.2214948e-07 -233.8395 0 238200 -233.8395 -233.8395 5.6072248e-08 3.4367803e-07 -2.019482e-07 2.648691e-08 -233.8395 0 238247 -233.8395 -233.8395 9.6704847e-09 2.3613592e-08 1.4309171e-10 5.2547705e-09 -233.8395 0 Loop time of 15.4748 on 1 procs for 1149 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.83931808 -233.839500622 -233.839500622 Force two-norm initial, final = 0.457239 5.3694e-11 Force max component initial, final = 0.322437 5.15389e-11 Final line search alpha, max atom move = 1 5.15389e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.098 | 14.098 | 14.098 | 0.0 | 91.10 Neigh | 0.12221 | 0.12221 | 0.12221 | 0.0 | 0.79 Comm | 0.24739 | 0.24739 | 0.24739 | 0.0 | 1.60 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.00 Modify | 0.0023491 | 0.0023491 | 0.0023491 | 0.0 | 0.02 Other | | 1.004 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 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 : 238247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238247 -233.8255 -233.8255 16.847855 -167.86551 160.84511 57.563967 -233.8255 0 238300 -233.82572 -233.82572 -0.77058579 -0.8063167 -0.59426234 -0.91117832 -233.82572 0 238400 -233.82572 -233.82572 0.3483107 0.16399933 0.59659245 0.28434031 -233.82572 0 238500 -233.82572 -233.82572 0.92640887 1.188337 0.83250047 0.75838913 -233.82572 0 238600 -233.82572 -233.82572 0.024434854 0.022191741 -0.27238322 0.32349604 -233.82572 0 238700 -233.82572 -233.82572 0.0015370625 0.0021621439 0.0019939554 0.0004550882 -233.82572 0 238800 -233.82572 -233.82572 7.1476652e-05 -0.00097046183 0.0005376899 0.00064720188 -233.82572 0 238900 -233.82572 -233.82572 2.7753416e-08 4.492042e-07 4.5371271e-09 -3.7048108e-07 -233.82572 0 239000 -233.82572 -233.82572 5.0282394e-07 3.6110758e-07 5.2509909e-07 6.2226516e-07 -233.82572 0 239096 -233.82572 -233.82572 1.1267251e-09 1.7895875e-09 1.6767181e-09 -8.6130166e-11 -233.82572 0 Loop time of 11.4059 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.825500078 -233.825722123 -233.825722123 Force two-norm initial, final = 0.523707 7.30354e-12 Force max component initial, final = 0.366295 3.90636e-12 Final line search alpha, max atom move = 1 3.90636e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.303 | 10.303 | 10.303 | 0.0 | 90.33 Neigh | 0.17 | 0.17 | 0.17 | 0.0 | 1.49 Comm | 0.23954 | 0.23954 | 0.23954 | 0.0 | 2.10 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.042439 | 0.042439 | 0.042439 | 0.0 | 0.37 Other | | 0.6502 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27605 ave 27605 max 27605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27605 Ave neighs/atom = 237.974 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 : 239096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239096 -233.78375 -233.78375 39.587259 1.9033507 -43.054206 159.91263 -233.78375 0 239100 -233.78418 -233.78418 -144.13812 -210.15648 -98.363662 -123.89423 -233.78418 0 239200 -233.78449 -233.78449 0.27296076 -0.31833097 1.9629405 -0.82572725 -233.78449 0 239300 -233.7845 -233.7845 -0.37742594 -0.15481788 -0.33875191 -0.63870804 -233.7845 0 239400 -233.7845 -233.7845 -0.2242362 -0.374075 -0.2379806 -0.060653006 -233.7845 0 239500 -233.7845 -233.7845 0.020053993 0.18350847 0.098434502 -0.221781 -233.7845 0 239600 -233.7845 -233.7845 -0.0034642162 -0.0016219149 -0.0042195207 -0.0045512128 -233.7845 0 239700 -233.7845 -233.7845 -1.7712908e-05 -2.6005125e-05 -1.1514008e-05 -1.5619592e-05 -233.7845 0 239800 -233.7845 -233.7845 -8.9797719e-07 -1.0567178e-05 7.5623576e-06 3.1088919e-07 -233.7845 0 239900 -233.7845 -233.7845 -1.0723115e-09 -2.2823597e-09 -1.7550309e-09 8.2045626e-10 -233.7845 0 240000 -233.7845 -233.7845 -2.2339451e-09 3.1832112e-09 -5.1385196e-09 -4.746527e-09 -233.7845 0 240055 -233.7845 -233.7845 2.173656e-09 2.2025118e-09 3.2181165e-09 1.1003397e-09 -233.7845 0 Loop time of 13.1544 on 1 procs for 959 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.783752287 -233.784495508 -233.784495508 Force two-norm initial, final = 0.371541 9.08062e-12 Force max component initial, final = 0.348955 7.02368e-12 Final line search alpha, max atom move = 1 7.02368e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.541 | 11.541 | 11.541 | 0.0 | 87.74 Neigh | 0.3553 | 0.3553 | 0.3553 | 0.0 | 2.70 Comm | 0.2203 | 0.2203 | 0.2203 | 0.0 | 1.67 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.022396 | 0.022396 | 0.022396 | 0.0 | 0.17 Other | | 1.015 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27606 ave 27606 max 27606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27606 Ave neighs/atom = 237.983 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240055 -233.74131 -233.74131 43.549956 -181.39163 142.06998 169.97153 -233.74131 0 240100 -233.7422 -233.7422 1.4055724 2.3352534 -0.40836903 2.2898327 -233.7422 0 240200 -233.74224 -233.74224 0.16225428 0.23770582 -0.18986232 0.43891935 -233.74224 0 240300 -233.74224 -233.74224 0.54964202 0.50949909 0.48885421 0.65057274 -233.74224 0 240400 -233.74224 -233.74224 0.016080407 0.12837765 -0.24198812 0.16185169 -233.74224 0 240500 -233.74224 -233.74224 -0.0067710627 0.012047094 -0.029458866 -0.0029014151 -233.74224 0 240600 -233.74224 -233.74224 0.0008093235 0.00066764451 0.00078324599 0.00097707999 -233.74224 0 240700 -233.74224 -233.74224 4.3627347e-07 -1.5132361e-05 6.2467252e-06 1.0194456e-05 -233.74224 0 240743 -233.74224 -233.74224 -2.5142837e-06 -2.5289923e-06 -1.8713545e-06 -3.1425042e-06 -233.74224 0 Loop time of 9.46703 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.741311061 -233.742236911 -233.742236911 Force two-norm initial, final = 0.631444 9.72278e-09 Force max component initial, final = 0.395865 6.85757e-09 Final line search alpha, max atom move = 1 6.85757e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4008 | 8.4008 | 8.4008 | 0.0 | 88.74 Neigh | 0.2383 | 0.2383 | 0.2383 | 0.0 | 2.52 Comm | 0.23693 | 0.23693 | 0.23693 | 0.0 | 2.50 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0013585 | 0.0013585 | 0.0013585 | 0.0 | 0.01 Other | | 0.5894 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27598 ave 27598 max 27598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27598 Ave neighs/atom = 237.914 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 : 240743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240743 -233.68723 -233.68723 53.290674 -187.2644 132.16711 214.96931 -233.68723 0 240800 -233.68857 -233.68857 -1.0877312 -1.1538173 -0.17766236 -1.931714 -233.68857 0 240900 -233.6886 -233.6886 0.053262211 0.14784456 0.29758622 -0.28564415 -233.6886 0 241000 -233.6886 -233.6886 -0.030495584 -0.030730379 -0.053941644 -0.006814731 -233.6886 0 241100 -233.6886 -233.6886 2.850194e-06 3.9776964e-05 4.6008034e-05 -7.7234416e-05 -233.6886 0 241200 -233.6886 -233.6886 4.4597528e-09 2.3697415e-08 7.4870048e-09 -1.7805161e-08 -233.6886 0 241266 -233.6886 -233.6886 -3.9015833e-10 2.0508595e-09 -9.9985321e-10 -2.2214813e-09 -233.6886 0 Loop time of 7.35181 on 1 procs for 523 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.687231665 -233.688602189 -233.688602189 Force two-norm initial, final = 0.69539 8.76144e-12 Force max component initial, final = 0.469196 4.84814e-12 Final line search alpha, max atom move = 1 4.84814e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3788 | 6.3788 | 6.3788 | 0.0 | 86.77 Neigh | 0.35387 | 0.35387 | 0.35387 | 0.0 | 4.81 Comm | 0.094373 | 0.094373 | 0.094373 | 0.0 | 1.28 Output | 0.020594 | 0.020594 | 0.020594 | 0.0 | 0.28 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.01 Other | | 0.5031 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27783 ave 27783 max 27783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27783 Ave neighs/atom = 239.509 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 : 241266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241266 -233.62967 -233.62967 56.938381 -179.33125 118.65025 231.49614 -233.62967 0 241300 -233.63108 -233.63108 52.305741 12.275169 69.985111 74.656942 -233.63108 0 241400 -233.6312 -233.6312 1.0190454 0.042023698 1.2402154 1.7748972 -233.6312 0 241500 -233.6312 -233.6312 -0.32153706 -1.2974938 1.0408661 -0.70798353 -233.6312 0 241600 -233.6312 -233.6312 0.26650663 0.27102397 0.52830512 0.00019079285 -233.6312 0 241700 -233.6312 -233.6312 0.0049467733 -0.011311835 -0.0037327036 0.029884859 -233.6312 0 241800 -233.6312 -233.6312 8.3977855e-06 5.7384049e-05 2.0038662e-05 -5.2229354e-05 -233.6312 0 241900 -233.6312 -233.6312 8.8116549e-06 2.059664e-05 -8.2284637e-06 1.4066789e-05 -233.6312 0 242000 -233.6312 -233.6312 2.3298482e-07 -1.8548035e-06 2.7637612e-07 2.2773818e-06 -233.6312 0 242100 -233.6312 -233.6312 2.2846598e-08 2.1077189e-08 6.7275804e-08 -1.98132e-08 -233.6312 0 242115 -233.6312 -233.6312 -2.1228271e-09 -2.2253047e-09 -4.1672483e-09 2.4071709e-11 -233.6312 0 Loop time of 11.7205 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.629673952 -233.631202374 -233.631202374 Force two-norm initial, final = 0.700523 1.27639e-11 Force max component initial, final = 0.505334 9.09638e-12 Final line search alpha, max atom move = 1 9.09638e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.311 | 10.311 | 10.311 | 0.0 | 87.98 Neigh | 0.41821 | 0.41821 | 0.41821 | 0.0 | 3.57 Comm | 0.35757 | 0.35757 | 0.35757 | 0.0 | 3.05 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 0.01 Other | | 0.6312 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27780 ave 27780 max 27780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27780 Ave neighs/atom = 239.483 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242115 -233.5751 -233.5751 56.303887 -156.13204 101.319 223.7247 -233.5751 0 242200 -233.57646 -233.57646 -4.2172734 -8.3081382 1.0069033 -5.3505853 -233.57646 0 242300 -233.57648 -233.57648 -0.18946698 -0.25977181 -1.0713123 0.76268315 -233.57648 0 242400 -233.57648 -233.57648 0.10709605 0.49519701 0.31665867 -0.49056754 -233.57648 0 242500 -233.57648 -233.57648 0.012642445 0.036632539 -0.12369249 0.12498729 -233.57648 0 242600 -233.57648 -233.57648 -0.045227053 -0.059822931 0.045913777 -0.12177201 -233.57648 0 242700 -233.57648 -233.57648 -0.022599127 -0.03270018 -0.041537396 0.0064401934 -233.57648 0 242800 -233.57648 -233.57648 -0.036785091 -0.05525971 -0.0051316727 -0.049963892 -233.57648 0 242856 -233.57648 -233.57648 0.0018568708 0.0015605378 0.0055496776 -0.0015396029 -233.57648 0 Loop time of 10.2769 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.575098372 -233.576480263 -233.576480263 Force two-norm initial, final = 0.646094 1.45747e-05 Force max component initial, final = 0.48844 1.21162e-05 Final line search alpha, max atom move = 1 1.21162e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9165 | 8.9165 | 8.9165 | 0.0 | 86.76 Neigh | 0.43351 | 0.43351 | 0.43351 | 0.0 | 4.22 Comm | 0.22897 | 0.22897 | 0.22897 | 0.0 | 2.23 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.021898 | 0.021898 | 0.021898 | 0.0 | 0.21 Other | | 0.6758 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27794 ave 27794 max 27794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27794 Ave neighs/atom = 239.603 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 : 242856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242856 -233.52814 -233.52814 49.765209 -125.55062 80.795235 194.05101 -233.52814 0 242900 -233.52912 -233.52912 1.4056175 20.705901 0.43654976 -16.925598 -233.52912 0 243000 -233.52915 -233.52915 -2.0453228 -2.6429388 -0.77492134 -2.7181082 -233.52915 0 243100 -233.52916 -233.52916 -0.71888488 -1.310869 -1.1912083 0.3454226 -233.52916 0 243200 -233.52916 -233.52916 -0.13657724 -0.29701472 0.035677738 -0.14839475 -233.52916 0 243268 -233.52916 -233.52916 0.0060925611 -0.0055378286 -0.0022404191 0.026055931 -233.52916 0 Loop time of 6.15676 on 1 procs for 412 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.528141225 -233.529164133 -233.529164133 Force two-norm initial, final = 0.544096 8.34641e-05 Force max component initial, final = 0.423718 5.689e-05 Final line search alpha, max atom move = 1 5.689e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0536 | 5.0536 | 5.0536 | 0.0 | 82.08 Neigh | 0.49969 | 0.49969 | 0.49969 | 0.0 | 8.12 Comm | 0.22237 | 0.22237 | 0.22237 | 0.0 | 3.61 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.01 Other | | 0.3801 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27812 ave 27812 max 27812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27812 Ave neighs/atom = 239.759 Neighbor list builds = 109 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243268 -233.49226 -233.49226 34.020603 -97.309781 57.834267 141.53732 -233.49226 0 243300 -233.4928 -233.4928 15.84705 9.2756811 18.411484 19.853984 -233.4928 0 243400 -233.49284 -233.49284 0.14981615 0.078789401 0.43735845 -0.066699392 -233.49284 0 243500 -233.49284 -233.49284 -0.0027483215 0.028533694 0.049239823 -0.086018481 -233.49284 0 243600 -233.49284 -233.49284 0.0017802006 -0.009763587 0.027615601 -0.012511412 -233.49284 0 243700 -233.49284 -233.49284 2.586688e-05 -0.00019435021 0.00012844684 0.00014350401 -233.49284 0 243800 -233.49284 -233.49284 2.8654992e-07 3.9610615e-07 2.4951425e-07 2.1402935e-07 -233.49284 0 243900 -233.49284 -233.49284 2.057415e-08 4.0291641e-08 2.044951e-08 9.8130003e-10 -233.49284 0 244000 -233.49284 -233.49284 -2.0792657e-09 3.6754732e-09 -8.1734871e-09 -1.7397832e-09 -233.49284 0 244055 -233.49284 -233.49284 9.5692077e-10 -1.3049192e-09 2.0895749e-09 2.0861065e-09 -233.49284 0 Loop time of 10.8605 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.492262595 -233.492843342 -233.492843342 Force two-norm initial, final = 0.403192 7.56223e-12 Force max component initial, final = 0.309093 4.56333e-12 Final line search alpha, max atom move = 1 4.56333e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7656 | 9.7656 | 9.7656 | 0.0 | 89.92 Neigh | 0.31486 | 0.31486 | 0.31486 | 0.0 | 2.90 Comm | 0.24246 | 0.24246 | 0.24246 | 0.0 | 2.23 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 0.01 Other | | 0.5356 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27824 ave 27824 max 27824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27824 Ave neighs/atom = 239.862 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 : 244055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244055 -233.4697 -233.4697 20.759714 -58.134002 33.689797 86.723348 -233.4697 0 244100 -233.46992 -233.46992 -1.4937736 -7.1716714 2.4385818 0.25176884 -233.46992 0 244200 -233.46993 -233.46993 -1.3463647 -2.0270859 -0.89658796 -1.1154201 -233.46993 0 244300 -233.46993 -233.46993 -0.015877869 0.050601657 0.038897503 -0.13713277 -233.46993 0 244400 -233.46993 -233.46993 0.037121366 0.064295516 -0.028119096 0.075187677 -233.46993 0 244500 -233.46993 -233.46993 -0.0070818 0.0027693984 -0.017145037 -0.0068697617 -233.46993 0 244600 -233.46993 -233.46993 -1.1660075e-05 -1.5197414e-05 -1.2181219e-05 -7.6015903e-06 -233.46993 0 244700 -233.46993 -233.46993 -3.2169718e-07 -1.0149024e-06 1.9848741e-07 -1.4867657e-07 -233.46993 0 244800 -233.46993 -233.46993 -7.5530323e-11 -1.9279266e-09 3.3808405e-09 -1.6795049e-09 -233.46993 0 244853 -233.46993 -233.46993 1.7967339e-08 1.2360802e-08 2.7564293e-08 1.3976923e-08 -233.46993 0 Loop time of 10.9077 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.469701797 -233.469934244 -233.469934244 Force two-norm initial, final = 0.244513 7.37746e-11 Force max component initial, final = 0.189406 6.0202e-11 Final line search alpha, max atom move = 1 6.0202e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6784 | 9.6784 | 9.6784 | 0.0 | 88.73 Neigh | 0.22799 | 0.22799 | 0.22799 | 0.0 | 2.09 Comm | 0.21708 | 0.21708 | 0.21708 | 0.0 | 1.99 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.001637 | 0.001637 | 0.001637 | 0.0 | 0.02 Other | | 0.7822 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27841 ave 27841 max 27841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27841 Ave neighs/atom = 240.009 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 : 244853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244853 -233.46187 -233.46187 7.6060211 -20.14498 13.985804 28.977239 -233.46187 0 244900 -233.4619 -233.4619 0.31351864 0.33970556 0.27676181 0.32408856 -233.4619 0 245000 -233.4619 -233.4619 -0.14215723 -0.14784695 -0.1158893 -0.16273544 -233.4619 0 245100 -233.4619 -233.4619 -0.016975457 -0.016024896 -0.043805501 0.0089040251 -233.4619 0 245200 -233.4619 -233.4619 0.0030257963 0.0028228041 0.00084593645 0.0054086484 -233.4619 0 245300 -233.4619 -233.4619 6.2637189e-05 7.1767245e-05 5.2236841e-05 6.3907482e-05 -233.4619 0 245315 -233.4619 -233.4619 7.977661e-07 5.2600989e-06 -8.5944275e-06 5.7276269e-06 -233.4619 0 Loop time of 6.29807 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.461866631 -233.461899833 -233.461899833 Force two-norm initial, final = 0.0850669 3.36443e-08 Force max component initial, final = 0.0632908 1.87716e-08 Final line search alpha, max atom move = 1 1.87716e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7041 | 5.7041 | 5.7041 | 0.0 | 90.57 Neigh | 0.098161 | 0.098161 | 0.098161 | 0.0 | 1.56 Comm | 0.14871 | 0.14871 | 0.14871 | 0.0 | 2.36 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.01 Other | | 0.346 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27865 ave 27865 max 27865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27865 Ave neighs/atom = 240.216 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 : 245315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245315 -233.46903 -233.46903 -3.9516083 26.502415 -9.6708585 -28.686381 -233.46903 0 245400 -233.46905 -233.46905 0.12302685 -0.81521402 -1.057341 2.2416356 -233.46905 0 245500 -233.46905 -233.46905 -0.77571432 -1.0575971 -1.1098826 -0.15966334 -233.46905 0 245600 -233.46905 -233.46905 -0.29128699 -0.17252174 -0.47211133 -0.22922791 -233.46905 0 245700 -233.46905 -233.46905 -0.038965442 -0.044387899 -0.039790239 -0.032718189 -233.46905 0 245800 -233.46905 -233.46905 0.04027506 0.091436691 0.074054839 -0.044666352 -233.46905 0 245900 -233.46905 -233.46905 0.016237781 0.0014855044 0.0015507088 0.045677129 -233.46905 0 246000 -233.46905 -233.46905 0.020423346 0.0088729231 0.011410113 0.040987001 -233.46905 0 246100 -233.46905 -233.46905 0.0041911269 0.0050007761 0.0043249822 0.0032476225 -233.46905 0 246200 -233.46905 -233.46905 4.0587445e-05 -0.00074114355 -0.0001463253 0.0010092312 -233.46905 0 246300 -233.46905 -233.46905 -0.0016040577 -0.001338665 -0.0022036873 -0.001269821 -233.46905 0 246400 -233.46905 -233.46905 6.7232917e-05 6.8012507e-05 6.8524948e-05 6.5161298e-05 -233.46905 0 246500 -233.46905 -233.46905 -5.0241215e-08 -1.0244333e-07 -8.5985271e-09 -3.9681784e-08 -233.46905 0 246515 -233.46905 -233.46905 6.6567654e-09 -2.1383748e-08 2.7555471e-08 1.3798573e-08 -233.46905 0 Loop time of 16.1177 on 1 procs for 1200 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.469026835 -233.469054609 -233.469054609 Force two-norm initial, final = 0.0894205 9.95546e-11 Force max component initial, final = 0.0626568 6.01869e-11 Final line search alpha, max atom move = 1 6.01869e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.429 | 14.429 | 14.429 | 0.0 | 89.52 Neigh | 0.070422 | 0.070422 | 0.070422 | 0.0 | 0.44 Comm | 0.41612 | 0.41612 | 0.41612 | 0.0 | 2.58 Output | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.00 Modify | 0.0024414 | 0.0024414 | 0.0024414 | 0.0 | 0.02 Other | | 1.2 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27853 ave 27853 max 27853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27853 Ave neighs/atom = 240.112 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 : 246515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246515 -233.49089 -233.49089 -21.938064 54.197793 -33.859327 -86.152658 -233.49089 0 246600 -233.4911 -233.4911 -2.1799011 -3.8546366 -3.891547 1.2064802 -233.4911 0 246700 -233.49111 -233.49111 -0.16303468 -0.64000144 0.14343958 0.0074578158 -233.49111 0 246800 -233.49111 -233.49111 -0.028003049 -0.044841018 0.021108148 -0.060276277 -233.49111 0 246900 -233.49111 -233.49111 -0.0020371647 0.0034854615 -0.014147084 0.0045501286 -233.49111 0 246982 -233.49111 -233.49111 -1.1712601e-05 -0.00079115489 -0.0012929069 0.0020489239 -233.49111 0 Loop time of 6.50153 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.490891525 -233.491106593 -233.491106593 Force two-norm initial, final = 0.238725 1.18436e-05 Force max component initial, final = 0.188172 4.47534e-06 Final line search alpha, max atom move = 1 4.47534e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6128 | 5.6128 | 5.6128 | 0.0 | 86.33 Neigh | 0.25087 | 0.25087 | 0.25087 | 0.0 | 3.86 Comm | 0.14685 | 0.14685 | 0.14685 | 0.0 | 2.26 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.00 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.01 Other | | 0.4899 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27861 ave 27861 max 27861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27861 Ave neighs/atom = 240.181 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 : 246982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246982 -233.52609 -233.52609 -36.355792 86.810989 -55.276074 -140.60229 -233.52609 0 247000 -233.52657 -233.52657 -4.4832623 8.3314051 -8.5651176 -13.216074 -233.52657 0 247100 -233.52664 -233.52664 0.1892054 0.32730434 -0.45123294 0.6915448 -233.52664 0 247200 -233.52664 -233.52664 -0.034170792 -0.16925494 0.16284769 -0.096105121 -233.52664 0 247300 -233.52664 -233.52664 -0.06105585 -0.029720086 -0.075108853 -0.078338611 -233.52664 0 247400 -233.52664 -233.52664 -0.0022910889 -0.0068173451 0.0034539315 -0.0035098532 -233.52664 0 247500 -233.52664 -233.52664 1.8600638e-06 1.5735646e-06 1.665426e-06 2.3412009e-06 -233.52664 0 247583 -233.52664 -233.52664 1.0838706e-09 6.9050318e-09 1.1498666e-08 -1.5152086e-08 -233.52664 0 Loop time of 8.33756 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.526088455 -233.52664411 -233.52664411 Force two-norm initial, final = 0.387502 4.54099e-11 Force max component initial, final = 0.307081 3.30945e-11 Final line search alpha, max atom move = 1 3.30945e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4758 | 7.4758 | 7.4758 | 0.0 | 89.66 Neigh | 0.21999 | 0.21999 | 0.21999 | 0.0 | 2.64 Comm | 0.092983 | 0.092983 | 0.092983 | 0.0 | 1.12 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.01 Other | | 0.5473 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27885 ave 27885 max 27885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27885 Ave neighs/atom = 240.388 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 : 247583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247583 -233.57233 -233.57233 -47.112539 118.31131 -76.06656 -183.58236 -233.57233 0 247600 -233.57314 -233.57314 -0.97261545 -25.618245 24.006316 -1.3059178 -233.57314 0 247700 -233.57329 -233.57329 0.13033714 0.27217359 0.67751055 -0.55867271 -233.57329 0 247800 -233.57329 -233.57329 -0.082773641 -0.60922141 0.3617953 -0.0008948061 -233.57329 0 247900 -233.57329 -233.57329 -0.025597016 -0.79896264 0.49979943 0.22237216 -233.57329 0 248000 -233.57329 -233.57329 -0.010542732 0.0062890692 0.010454187 -0.048371452 -233.57329 0 248100 -233.57329 -233.57329 -0.0050136485 -0.0055702935 -0.0047614227 -0.0047092293 -233.57329 0 248200 -233.57329 -233.57329 -2.0974084e-05 -1.2099585e-05 -2.6947227e-05 -2.387544e-05 -233.57329 0 248300 -233.57329 -233.57329 1.5278779e-06 1.1675958e-06 1.9062291e-06 1.5098089e-06 -233.57329 0 248400 -233.57329 -233.57329 4.8843497e-08 -4.5065043e-09 1.0142454e-09 1.5002275e-07 -233.57329 0 248435 -233.57329 -233.57329 1.0468207e-09 -2.7667791e-09 2.0094477e-10 5.7062965e-09 -233.57329 0 Loop time of 11.8845 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 = -233.572330594 -233.573291812 -233.573291812 Force two-norm initial, final = 0.514019 3.5294e-11 Force max component initial, final = 0.400911 1.24624e-11 Final line search alpha, max atom move = 1 1.24624e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.508 | 10.508 | 10.508 | 0.0 | 88.42 Neigh | 0.41332 | 0.41332 | 0.41332 | 0.0 | 3.48 Comm | 0.227 | 0.227 | 0.227 | 0.0 | 1.91 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0017085 | 0.0017085 | 0.0017085 | 0.0 | 0.01 Other | | 0.7339 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 248435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248435 -233.62635 -233.62635 -53.398546 147.40586 -95.335715 -212.26578 -233.62635 0 248500 -233.62761 -233.62761 -1.8332199 4.5092739 1.2238141 -11.232748 -233.62761 0 248600 -233.62769 -233.62769 0.53727577 2.0097091 0.62916592 -1.0270477 -233.62769 0 248700 -233.62769 -233.62769 0.41143027 0.47596353 -0.10030158 0.85862887 -233.62769 0 248800 -233.62769 -233.62769 0.026574478 0.054268414 0.055577188 -0.030122167 -233.62769 0 248900 -233.62769 -233.62769 0.1809203 0.073492152 0.2468881 0.22238065 -233.62769 0 249000 -233.62769 -233.62769 -0.054557954 -0.02152614 -0.17488738 0.03273966 -233.62769 0 249100 -233.62769 -233.62769 -0.01698932 0.0024140827 -0.019318984 -0.034063058 -233.62769 0 249200 -233.62769 -233.62769 -0.0014011063 -0.0096767339 0.01701854 -0.011545125 -233.62769 0 249300 -233.62769 -233.62769 -2.1492985e-05 0.00014980232 -0.00016819735 -4.6083926e-05 -233.62769 0 249400 -233.62769 -233.62769 -2.6047035e-08 8.7804204e-08 -1.5192751e-07 -1.4017799e-08 -233.62769 0 249422 -233.62769 -233.62769 -6.5507508e-09 -3.004857e-08 4.6990265e-08 -3.6593947e-08 -233.62769 0 Loop time of 14.05 on 1 procs for 987 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.626352549 -233.627688627 -233.627688627 Force two-norm initial, final = 0.611621 1.83511e-10 Force max component initial, final = 0.463491 1.02604e-10 Final line search alpha, max atom move = 1 1.02604e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.928 | 11.928 | 11.928 | 0.0 | 84.89 Neigh | 0.70604 | 0.70604 | 0.70604 | 0.0 | 5.03 Comm | 0.49598 | 0.49598 | 0.49598 | 0.0 | 3.53 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.022431 | 0.022431 | 0.022431 | 0.0 | 0.16 Other | | 0.8975 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27917 ave 27917 max 27917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27917 Ave neighs/atom = 240.664 Neighbor list builds = 138 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249422 -233.68375 -233.68375 -53.45211 168.97879 -112.06359 -217.27153 -233.68375 0 249500 -233.68519 -233.68519 -14.766599 -6.124346 -17.420526 -20.754926 -233.68519 0 249600 -233.68522 -233.68522 0.41016516 -1.181974 1.8304731 0.58199636 -233.68522 0 249700 -233.68522 -233.68522 0.045999052 0.068979093 0.63032907 -0.561311 -233.68522 0 249800 -233.68522 -233.68522 0.0035432781 0.0029438796 0.019160732 -0.011474778 -233.68522 0 249900 -233.68522 -233.68522 -0.0037679174 -0.0038483539 -0.00019587535 -0.0072595229 -233.68522 0 250000 -233.68522 -233.68522 -0.0013414009 -0.0010510611 -0.0019669225 -0.001006219 -233.68522 0 250100 -233.68522 -233.68522 -6.6297901e-06 -2.5853169e-05 -6.1111289e-06 1.2074928e-05 -233.68522 0 250200 -233.68522 -233.68522 1.4671723e-07 1.673085e-07 9.102552e-08 1.8181766e-07 -233.68522 0 250204 -233.68522 -233.68522 3.1036962e-08 2.077905e-07 8.5244197e-08 -1.9992381e-07 -233.68522 0 Loop time of 11.1902 on 1 procs for 782 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.683745387 -233.685219105 -233.685219105 Force two-norm initial, final = 0.659239 6.60806e-10 Force max component initial, final = 0.47435 4.53457e-10 Final line search alpha, max atom move = 1 4.53457e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6343 | 9.6343 | 9.6343 | 0.0 | 86.10 Neigh | 0.56454 | 0.56454 | 0.56454 | 0.0 | 5.04 Comm | 0.32413 | 0.32413 | 0.32413 | 0.0 | 2.90 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.022015 | 0.022015 | 0.022015 | 0.0 | 0.20 Other | | 0.6449 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27912 ave 27912 max 27912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27912 Ave neighs/atom = 240.621 Neighbor list builds = 126 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 : 250204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250204 -233.73825 -233.73825 -53.349843 176.46479 -126.46427 -210.05005 -233.73825 0 250300 -233.73961 -233.73961 5.9457678 -5.7591781 4.2101892 19.386292 -233.73961 0 250400 -233.73962 -233.73962 0.061428788 0.046853683 -1.003306 1.1407386 -233.73962 0 250500 -233.73962 -233.73962 -0.01219199 -0.029257361 -0.032392836 0.025074228 -233.73962 0 250600 -233.73962 -233.73962 -0.00010742806 -0.00097930075 0.00051553993 0.00014147664 -233.73962 0 250700 -233.73962 -233.73962 -3.2461224e-06 1.6810103e-06 -1.5657007e-06 -9.8536768e-06 -233.73962 0 250703 -233.73962 -233.73962 3.6039473e-08 -4.6198679e-07 7.1610999e-07 -1.4600478e-07 -233.73962 0 Loop time of 7.20122 on 1 procs for 499 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 = -233.738254268 -233.739618899 -233.739618899 Force two-norm initial, final = 0.668678 2.37742e-09 Force max component initial, final = 0.458516 1.5633e-09 Final line search alpha, max atom move = 1 1.5633e-09 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0703 | 6.0703 | 6.0703 | 0.0 | 84.29 Neigh | 0.50382 | 0.50382 | 0.50382 | 0.0 | 7.00 Comm | 0.13488 | 0.13488 | 0.13488 | 0.0 | 1.87 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.021466 | 0.021466 | 0.021466 | 0.0 | 0.30 Other | | 0.4706 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27727 ave 27727 max 27727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27727 Ave neighs/atom = 239.026 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250703 -233.78233 -233.78233 -40.730529 177.65372 -136.55407 -163.29124 -233.78233 0 250800 -233.78325 -233.78325 -2.0625381 -1.9011865 -6.1460157 1.8595878 -233.78325 0 250900 -233.78326 -233.78326 0.12721227 1.8785352 0.28666561 -1.783564 -233.78326 0 251000 -233.78326 -233.78326 -0.2087065 -0.16669259 -0.48045947 0.021032556 -233.78326 0 251100 -233.78326 -233.78326 0.0001763023 0.00040850526 -0.00097598281 0.0010963845 -233.78326 0 251200 -233.78326 -233.78326 0.0015530001 0.0053480975 0.0041924105 -0.0048815077 -233.78326 0 251300 -233.78326 -233.78326 5.869259e-05 6.9835338e-05 -7.4755451e-06 0.00011371798 -233.78326 0 251400 -233.78326 -233.78326 4.4887919e-06 8.4471034e-06 -1.0122851e-06 6.0315573e-06 -233.78326 0 251500 -233.78326 -233.78326 5.0824747e-08 3.0430475e-08 8.5029093e-08 3.7014673e-08 -233.78326 0 251532 -233.78326 -233.78326 1.9045292e-08 8.4043488e-09 2.3813578e-08 2.491795e-08 -233.78326 0 Loop time of 11.5595 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 = -233.782332244 -233.783263377 -233.783263377 Force two-norm initial, final = 0.611745 7.94991e-11 Force max component initial, final = 0.387745 5.43903e-11 Final line search alpha, max atom move = 1 5.43903e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.06 | 10.06 | 10.06 | 0.0 | 87.03 Neigh | 0.49314 | 0.49314 | 0.49314 | 0.0 | 4.27 Comm | 0.33136 | 0.33136 | 0.33136 | 0.0 | 2.87 Output | 0.02075 | 0.02075 | 0.02075 | 0.0 | 0.18 Modify | 0.018066 | 0.018066 | 0.018066 | 0.0 | 0.16 Other | | 0.6364 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27731 ave 27731 max 27731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27731 Ave neighs/atom = 239.06 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 : 251532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251532 -233.80787 -233.80787 -19.741738 167.09757 -139.70195 -86.620836 -233.80787 0 251600 -233.80823 -233.80823 -3.7671556 -0.045310566 -3.6154535 -7.6407028 -233.80823 0 251700 -233.80825 -233.80825 -0.025768047 0.060536416 0.15636926 -0.29420982 -233.80825 0 251800 -233.80825 -233.80825 -0.37977726 -0.51406893 -0.082922529 -0.54234031 -233.80825 0 251900 -233.80825 -233.80825 0.0019744202 -0.019338572 0.028239986 -0.002978153 -233.80825 0 252000 -233.80825 -233.80825 2.0938805e-07 -1.7358177e-05 2.0185917e-05 -2.199576e-06 -233.80825 0 252100 -233.80825 -233.80825 2.3401372e-08 -3.797593e-07 3.6977412e-07 8.0189299e-08 -233.80825 0 252135 -233.80825 -233.80825 3.1158804e-08 -1.4270152e-09 3.8673415e-08 5.6230012e-08 -233.80825 0 Loop time of 8.57073 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.807874255 -233.808246219 -233.808246219 Force two-norm initial, final = 0.514281 1.54954e-10 Force max component initial, final = 0.364665 1.2272e-10 Final line search alpha, max atom move = 1 1.2272e-10 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3199 | 7.3199 | 7.3199 | 0.0 | 85.41 Neigh | 0.40969 | 0.40969 | 0.40969 | 0.0 | 4.78 Comm | 0.2384 | 0.2384 | 0.2384 | 0.0 | 2.78 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.01 Other | | 0.6013 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27729 ave 27729 max 27729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27729 Ave neighs/atom = 239.043 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 : 252135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252135 -233.80744 -233.80744 -1.250281 136.34124 -135.73423 -4.3578503 -233.80744 0 252200 -233.80754 -233.80754 -0.98338252 -0.61010791 -0.84128889 -1.4987507 -233.80754 0 252300 -233.80754 -233.80754 -0.38415795 -1.1009461 0.30907352 -0.3606013 -233.80754 0 252400 -233.80754 -233.80754 -0.60250155 0.31030984 -1.8526357 -0.26517881 -233.80754 0 252500 -233.80754 -233.80754 -0.0095007457 -0.037617992 -0.030064117 0.039179872 -233.80754 0 252600 -233.80754 -233.80754 -7.6698709e-05 0.00010970885 2.3109703e-05 -0.00036291468 -233.80754 0 252700 -233.80754 -233.80754 -5.2135044e-07 -6.0080044e-08 -1.4077047e-06 -9.6266622e-08 -233.80754 0 252749 -233.80754 -233.80754 2.952978e-08 -4.326695e-09 2.5259892e-07 -1.5968288e-07 -233.80754 0 Loop time of 8.35454 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.80744253 -233.8075399 -233.8075399 Force two-norm initial, final = 0.420265 7.30886e-10 Force max component initial, final = 0.297529 5.51362e-10 Final line search alpha, max atom move = 1 5.51362e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4642 | 7.4642 | 7.4642 | 0.0 | 89.34 Neigh | 0.031391 | 0.031391 | 0.031391 | 0.0 | 0.38 Comm | 0.19742 | 0.19742 | 0.19742 | 0.0 | 2.36 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.01 Other | | 0.66 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27715 ave 27715 max 27715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27715 Ave neighs/atom = 238.922 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 : 252749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252749 -233.77625 -233.77625 34.136417 100.92357 -123.90075 125.38644 -233.77625 0 252800 -233.77672 -233.77672 1.6107026 0.94887398 2.7812902 1.1019436 -233.77672 0 252900 -233.77675 -233.77675 0.036185286 -0.43177043 -0.82760286 1.3679291 -233.77675 0 253000 -233.77675 -233.77675 -0.20757087 -0.30337662 -0.033817538 -0.28551844 -233.77675 0 253100 -233.77675 -233.77675 -0.18762051 -0.17362022 -0.20218319 -0.18705813 -233.77675 0 253200 -233.77675 -233.77675 -0.0065140367 0.012531821 0.0027959087 -0.034869839 -233.77675 0 253300 -233.77675 -233.77675 -0.0019056117 -0.0016403285 -0.0014381332 -0.0026383733 -233.77675 0 253400 -233.77675 -233.77675 -2.0457969e-05 -4.2455185e-05 -1.1900145e-05 -7.0185775e-06 -233.77675 0 253500 -233.77675 -233.77675 1.4481285e-06 -4.0033409e-06 -4.7194969e-06 1.3067223e-05 -233.77675 0 253600 -233.77675 -233.77675 -6.2969117e-09 -1.267794e-08 -1.0643085e-08 4.43029e-09 -233.77675 0 253616 -233.77675 -233.77675 -4.4015349e-10 2.6035013e-10 -1.2133745e-10 -1.4594732e-09 -233.77675 0 Loop time of 11.9333 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.776253093 -233.776748204 -233.776748204 Force two-norm initial, final = 0.448303 4.40273e-12 Force max component initial, final = 0.273622 3.18472e-12 Final line search alpha, max atom move = 1 3.18472e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.603 | 10.603 | 10.603 | 0.0 | 88.85 Neigh | 0.29689 | 0.29689 | 0.29689 | 0.0 | 2.49 Comm | 0.37302 | 0.37302 | 0.37302 | 0.0 | 3.13 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.018097 | 0.018097 | 0.018097 | 0.0 | 0.15 Other | | 0.6423 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27721 ave 27721 max 27721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27721 Ave neighs/atom = 238.974 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 : 253616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253616 -233.71381 -233.71381 60.356952 50.814185 -108.92441 239.18108 -233.71381 0 253700 -233.71548 -233.71548 -2.1274045 -0.85065144 -3.9532409 -1.5783211 -233.71548 0 253800 -233.7155 -233.7155 0.02637028 -0.07195179 0.54929131 -0.39822868 -233.7155 0 253900 -233.7155 -233.7155 -0.10972998 1.385344 -1.3421711 -0.37236279 -233.7155 0 254000 -233.7155 -233.7155 0.048184274 0.037066224 0.028658349 0.07882825 -233.7155 0 254100 -233.7155 -233.7155 -0.0047013088 0.0076313601 -0.011386339 -0.010348947 -233.7155 0 254200 -233.7155 -233.7155 0.00016785148 0.00052605619 1.7932859e-05 -4.0434595e-05 -233.7155 0 254300 -233.7155 -233.7155 1.0644569e-06 6.1893472e-06 8.9921044e-06 -1.1988081e-05 -233.7155 0 254400 -233.7155 -233.7155 -8.4850736e-10 3.7546964e-09 -7.1907939e-09 8.9057551e-10 -233.7155 0 254412 -233.7155 -233.7155 8.5658648e-10 -1.3627274e-09 6.3422811e-09 -2.4097943e-09 -233.7155 0 Loop time of 11.1004 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 = -233.713814324 -233.715501208 -233.715501208 Force two-norm initial, final = 0.598805 2.29749e-11 Force max component initial, final = 0.521991 1.38457e-11 Final line search alpha, max atom move = 1 1.38457e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.628 | 9.628 | 9.628 | 0.0 | 86.74 Neigh | 0.43838 | 0.43838 | 0.43838 | 0.0 | 3.95 Comm | 0.32622 | 0.32622 | 0.32622 | 0.0 | 2.94 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.022007 | 0.022007 | 0.022007 | 0.0 | 0.20 Other | | 0.6855 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27695 ave 27695 max 27695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27695 Ave neighs/atom = 238.75 Neighbor list builds = 69 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 : 254412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254412 -233.62409 -233.62409 91.548571 2.5340627 -88.383365 360.49501 -233.62409 0 254500 -233.62755 -233.62755 10.569367 26.837666 -19.163427 24.033862 -233.62755 0 254600 -233.6276 -233.6276 0.16251764 0.19568435 0.30068362 -0.0088150442 -233.6276 0 254700 -233.62761 -233.62761 0.072648251 0.55123191 -0.97533217 0.64204502 -233.62761 0 254800 -233.62761 -233.62761 -0.074962161 -0.08949498 -0.055033664 -0.080357839 -233.62761 0 254900 -233.62761 -233.62761 -0.0012357589 -0.0032889423 0.001678945 -0.0020972795 -233.62761 0 255000 -233.62761 -233.62761 -8.0718614e-06 -6.2879017e-05 -6.918668e-06 4.5582101e-05 -233.62761 0 255100 -233.62761 -233.62761 -2.5913072e-08 9.4201705e-08 7.1545392e-08 -2.4348631e-07 -233.62761 0 255200 -233.62761 -233.62761 -1.2125219e-09 -8.3713522e-10 -5.0684056e-10 -2.2935898e-09 -233.62761 0 255254 -233.62761 -233.62761 1.3174191e-09 8.6467195e-11 2.5207714e-09 1.3450187e-09 -233.62761 0 Loop time of 11.8099 on 1 procs for 842 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.624088732 -233.627605729 -233.627605729 Force two-norm initial, final = 0.832507 6.60387e-12 Force max component initial, final = 0.786864 5.50394e-12 Final line search alpha, max atom move = 1 5.50394e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.12 | 10.12 | 10.12 | 0.0 | 85.69 Neigh | 0.43054 | 0.43054 | 0.43054 | 0.0 | 3.65 Comm | 0.28445 | 0.28445 | 0.28445 | 0.0 | 2.41 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.042556 | 0.042556 | 0.042556 | 0.0 | 0.36 Other | | 0.9323 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27684 ave 27684 max 27684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27684 Ave neighs/atom = 238.655 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255254 -233.51459 -233.51459 113.88523 -42.970074 -68.344146 452.96993 -233.51459 0 255300 -233.51974 -233.51974 1.6706637 -1.3260642 -3.4026075 9.7406629 -233.51974 0 255400 -233.51993 -233.51993 0.97386657 1.41322 1.4624607 0.045919065 -233.51993 0 255500 -233.51993 -233.51993 0.025162674 0.10574943 0.047271367 -0.077532775 -233.51993 0 255600 -233.51993 -233.51993 -0.023255409 0.099960829 -0.011154129 -0.15857293 -233.51993 0 255700 -233.51993 -233.51993 0.033592792 0.010463787 0.059195545 0.031119045 -233.51993 0 255800 -233.51993 -233.51993 0.00046643632 0.00027668361 0.00050080311 0.00062182223 -233.51993 0 255900 -233.51993 -233.51993 0.00014158917 0.00016536398 4.0369494e-05 0.00021903405 -233.51993 0 256000 -233.51993 -233.51993 8.2899686e-09 -1.416639e-08 -1.1627571e-08 5.0663867e-08 -233.51993 0 256100 -233.51993 -233.51993 -6.1112025e-09 -5.4187519e-09 -5.7686838e-09 -7.1461718e-09 -233.51993 0 256103 -233.51993 -233.51993 -2.2154663e-09 -4.112649e-09 -6.5587273e-10 -1.8778771e-09 -233.51993 0 Loop time of 11.9226 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.514593987 -233.519928872 -233.519928872 Force two-norm initial, final = 1.03229 1.06372e-11 Force max component initial, final = 0.988938 8.98279e-12 Final line search alpha, max atom move = 1 8.98279e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.217 | 10.217 | 10.217 | 0.0 | 85.70 Neigh | 0.53291 | 0.53291 | 0.53291 | 0.0 | 4.47 Comm | 0.32616 | 0.32616 | 0.32616 | 0.0 | 2.74 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.0017319 | 0.0017319 | 0.0017319 | 0.0 | 0.01 Other | | 0.844 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256103 -233.3941 -233.3941 127.08933 -81.677368 -49.272652 512.21802 -233.3941 0 256200 -233.40065 -233.40065 1.1482048 2.9538924 -2.2296044 2.7203264 -233.40065 0 256300 -233.4007 -233.4007 -9.8535384 -13.314917 -10.536026 -5.709672 -233.4007 0 256400 -233.4007 -233.4007 -0.11096531 0.0092542203 -0.16022442 -0.18192572 -233.4007 0 256500 -233.4007 -233.4007 0.021404463 -0.14065141 0.038688876 0.16617592 -233.4007 0 256600 -233.4007 -233.4007 -0.00054200219 -0.0013136181 -0.00075968332 0.00044729484 -233.4007 0 256700 -233.4007 -233.4007 -1.296472e-05 -1.5142697e-05 7.2483705e-06 -3.0999834e-05 -233.4007 0 256800 -233.4007 -233.4007 -4.8325698e-06 -7.4274986e-06 5.0368908e-06 -1.2107101e-05 -233.4007 0 256900 -233.4007 -233.4007 5.0852152e-08 6.0658477e-08 4.2180687e-08 4.9717293e-08 -233.4007 0 256989 -233.4007 -233.4007 1.9745661e-09 1.7598516e-08 1.2589402e-09 -1.2933758e-08 -233.4007 0 Loop time of 12.6558 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.39409644 -233.400703132 -233.400703132 Force two-norm initial, final = 1.16863 4.79078e-11 Force max component initial, final = 1.11862 3.84533e-11 Final line search alpha, max atom move = 1 3.84533e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.513 | 10.513 | 10.513 | 0.0 | 83.07 Neigh | 0.70345 | 0.70345 | 0.70345 | 0.0 | 5.56 Comm | 0.49842 | 0.49842 | 0.49842 | 0.0 | 3.94 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0018396 | 0.0018396 | 0.0018396 | 0.0 | 0.01 Other | | 0.9391 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 Neighbor list builds = 136 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 : 256989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256989 -233.2709 -233.2709 129.03379 -111.51616 -38.403898 537.02142 -233.2709 0 257000 -233.27648 -233.27648 12.910303 0.91380646 40.06872 -2.2516185 -233.27648 0 257100 -233.27798 -233.27798 -0.81065785 -1.2673701 -1.403733 0.23912955 -233.27798 0 257200 -233.27798 -233.27798 0.025403003 -0.040414834 0.15529013 -0.038666284 -233.27798 0 257300 -233.27798 -233.27798 0.00031875465 0.041901138 -0.071197871 0.030252997 -233.27798 0 257400 -233.27798 -233.27798 0.39639072 0.43106849 0.3732317 0.38487197 -233.27798 0 257500 -233.27798 -233.27798 0.0022133251 0.0070844014 0.0030202663 -0.0034646923 -233.27798 0 257600 -233.27798 -233.27798 0.0008272435 -0.00059971156 0.0020138498 0.0010675923 -233.27798 0 257700 -233.27798 -233.27798 1.6667559e-06 1.6798646e-06 1.6565812e-06 1.663822e-06 -233.27798 0 257800 -233.27798 -233.27798 -9.9011196e-10 1.2889003e-08 -5.3705161e-09 -1.0488823e-08 -233.27798 0 257806 -233.27798 -233.27798 1.9726196e-10 -1.424598e-09 4.620766e-09 -2.6043821e-09 -233.27798 0 Loop time of 11.4101 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 = -233.270898095 -233.277983505 -233.277983505 Force two-norm initial, final = 1.23259 1.53432e-11 Force max component initial, final = 1.17318 1.00978e-11 Final line search alpha, max atom move = 1 1.00978e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7203 | 9.7203 | 9.7203 | 0.0 | 85.19 Neigh | 0.4387 | 0.4387 | 0.4387 | 0.0 | 3.84 Comm | 0.25012 | 0.25012 | 0.25012 | 0.0 | 2.19 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0016785 | 0.0016785 | 0.0016785 | 0.0 | 0.01 Other | | 0.999 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 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 : 257806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257806 -233.15164 -233.15164 124.36253 -129.16832 -27.610577 529.86649 -233.15164 0 257900 -233.15837 -233.15837 0.33162493 -4.2467251 1.9390878 3.302512 -233.15837 0 258000 -233.15843 -233.15843 -0.29944708 -0.89477076 1.1101178 -1.1136882 -233.15843 0 258100 -233.15844 -233.15844 0.19107566 1.0204141 -0.1544925 -0.29269465 -233.15844 0 258200 -233.15844 -233.15844 0.0018218889 0.042069086 -0.018170009 -0.018433411 -233.15844 0 258298 -233.15844 -233.15844 0.00017900246 -0.0033582673 0.0021616533 0.0017336214 -233.15844 0 Loop time of 6.95856 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.151644887 -233.158435716 -233.158435716 Force two-norm initial, final = 1.22383 9.56742e-06 Force max component initial, final = 1.15797 7.34344e-06 Final line search alpha, max atom move = 1 7.34344e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9442 | 5.9442 | 5.9442 | 0.0 | 85.42 Neigh | 0.40215 | 0.40215 | 0.40215 | 0.0 | 5.78 Comm | 0.25567 | 0.25567 | 0.25567 | 0.0 | 3.67 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.01 Other | | 0.3553 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 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 : 258298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258298 -233.04126 -233.04126 121.38608 -125.58299 -15.900726 505.64197 -233.04126 0 258300 -233.0417 -233.0417 37.89181 71.992766 66.200451 -24.517787 -233.0417 0 258400 -233.04716 -233.04716 -8.8151368 -21.859908 -10.672148 6.0866453 -233.04716 0 258500 -233.04725 -233.04725 -0.15470729 -0.58442579 0.79520422 -0.67490029 -233.04725 0 258600 -233.04725 -233.04725 -0.21923951 -0.55067644 0.11650045 -0.22354254 -233.04725 0 258700 -233.04725 -233.04725 0.12253043 0.19380031 0.03350981 0.14028116 -233.04725 0 258800 -233.04725 -233.04725 0.16313498 0.25730354 0.19308556 0.039015833 -233.04725 0 258900 -233.04725 -233.04725 0.067093971 0.078136635 0.066244887 0.056900392 -233.04725 0 259000 -233.04725 -233.04725 0.070583688 0.065753411 0.063750411 0.082247242 -233.04725 0 259100 -233.04725 -233.04725 0.0048556039 0.023653114 -0.019435261 0.010348959 -233.04725 0 259200 -233.04725 -233.04725 0.00060176299 0.00060982005 0.0013732335 -0.00017776462 -233.04725 0 259300 -233.04725 -233.04725 9.8207755e-05 4.9759019e-05 0.00010471131 0.00014015293 -233.04725 0 259400 -233.04725 -233.04725 2.3533481e-08 -3.4447045e-08 -1.3420304e-09 1.0638952e-07 -233.04725 0 259446 -233.04725 -233.04725 -2.8040895e-09 -7.0072339e-09 -1.1043138e-08 9.638103e-09 -233.04725 0 Loop time of 16.3635 on 1 procs for 1148 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.041256669 -233.047249869 -233.047249869 Force two-norm initial, final = 1.16757 6.32809e-11 Force max component initial, final = 1.10544 2.41496e-11 Final line search alpha, max atom move = 1 2.41496e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.958 | 13.958 | 13.958 | 0.0 | 85.30 Neigh | 0.93109 | 0.93109 | 0.93109 | 0.0 | 5.69 Comm | 0.23701 | 0.23701 | 0.23701 | 0.0 | 1.45 Output | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.00 Modify | 0.04304 | 0.04304 | 0.04304 | 0.0 | 0.26 Other | | 1.194 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 160 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 : 259446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259446 -232.94316 -232.94316 113.13607 -116.99265 -6.3397825 462.74065 -232.94316 0 259500 -232.94783 -232.94783 -10.787073 -7.9036752 -13.918245 -10.539299 -232.94783 0 259600 -232.94803 -232.94803 4.1821004 0.75013432 5.4584669 6.3377 -232.94803 0 259700 -232.94804 -232.94804 -0.81757856 0.074181913 -1.9972141 -0.52970353 -232.94804 0 259800 -232.94804 -232.94804 -0.95337717 -0.96611698 0.56272386 -2.4567384 -232.94804 0 259900 -232.94804 -232.94804 0.12396398 -0.006424985 0.11628025 0.26203667 -232.94804 0 260000 -232.94804 -232.94804 0.00020549307 0.0006642852 0.0002475374 -0.00029534339 -232.94804 0 260100 -232.94804 -232.94804 -0.0001738879 -3.6867546e-05 -0.00014189861 -0.00034289756 -232.94804 0 260108 -232.94804 -232.94804 -0.00015603432 -9.206976e-05 -0.00034634005 -2.9693145e-05 -232.94804 0 Loop time of 9.70849 on 1 procs for 662 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 = -232.943160042 -232.948038689 -232.948038689 Force two-norm initial, final = 1.06863 9.38364e-07 Force max component initial, final = 1.01202 7.57649e-07 Final line search alpha, max atom move = 1 7.57649e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.056 | 8.056 | 8.056 | 0.0 | 82.98 Neigh | 0.78573 | 0.78573 | 0.78573 | 0.0 | 8.09 Comm | 0.30748 | 0.30748 | 0.30748 | 0.0 | 3.17 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.01 Other | | 0.5577 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27631 ave 27631 max 27631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27631 Ave neighs/atom = 238.198 Neighbor list builds = 144 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 : 260108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260108 -232.85939 -232.85939 96.0516 -104.98296 -3.5754906 396.71325 -232.85939 0 260200 -232.86296 -232.86296 -1.4337557 -0.0030414533 -3.8498251 -0.44840047 -232.86296 0 260300 -232.86299 -232.86299 -0.17719288 0.13215693 -0.47865701 -0.18507856 -232.86299 0 260400 -232.86299 -232.86299 -0.20696344 -0.23860362 -0.2079134 -0.17437328 -232.86299 0 260500 -232.86299 -232.86299 0.12352278 0.24729353 -0.15914853 0.28242334 -232.86299 0 260600 -232.86299 -232.86299 -0.044254369 -0.020779893 -0.14311053 0.031127311 -232.86299 0 260700 -232.86299 -232.86299 0.019792602 0.068910611 -0.010041365 0.00050855892 -232.86299 0 260800 -232.86299 -232.86299 0.0030841978 0.052507131 -0.015641696 -0.027612841 -232.86299 0 260900 -232.86299 -232.86299 -0.00023100691 0.0014774376 -0.001324202 -0.00084625636 -232.86299 0 261000 -232.86299 -232.86299 -8.3714113e-06 3.5168361e-05 6.9347789e-05 -0.00012963038 -232.86299 0 261007 -232.86299 -232.86299 9.2647829e-06 -6.1032043e-05 5.6144965e-05 3.2681426e-05 -232.86299 0 Loop time of 12.5817 on 1 procs for 899 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.859390977 -232.862994578 -232.862994578 Force two-norm initial, final = 0.918819 2.67723e-07 Force max component initial, final = 0.86791 1.3358e-07 Final line search alpha, max atom move = 1 1.3358e-07 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.689 | 10.689 | 10.689 | 0.0 | 84.96 Neigh | 0.48206 | 0.48206 | 0.48206 | 0.0 | 3.83 Comm | 0.40658 | 0.40658 | 0.40658 | 0.0 | 3.23 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.022187 | 0.022187 | 0.022187 | 0.0 | 0.18 Other | | 0.9817 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 Neighbor list builds = 99 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261007 -232.79126 -232.79126 76.906888 -94.60431 -1.1172865 326.44226 -232.79126 0 261100 -232.79366 -232.79366 -3.2160638 1.8356624 -0.47939492 -11.004459 -232.79366 0 261200 -232.79368 -232.79368 0.11482901 -0.68772776 0.28103632 0.75117847 -232.79368 0 261300 -232.79368 -232.79368 -0.34176238 -0.20709554 -0.58943965 -0.22875195 -232.79368 0 261400 -232.79368 -232.79368 -0.030738062 -0.058758736 -0.022997553 -0.010457896 -232.79368 0 261500 -232.79368 -232.79368 0.065361582 0.065030352 0.073219523 0.057834871 -232.79368 0 261600 -232.79368 -232.79368 0.00072616681 0.008513032 0.0080290463 -0.014363578 -232.79368 0 261700 -232.79368 -232.79368 -0.0060111396 -0.004252526 -0.0041362594 -0.0096446334 -232.79368 0 261800 -232.79368 -232.79368 1.3354157e-05 1.4136787e-05 1.2594719e-05 1.3330966e-05 -232.79368 0 261898 -232.79368 -232.79368 5.4159781e-09 2.9075288e-09 5.1647566e-09 8.1756489e-09 -232.79368 0 Loop time of 12.3867 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.791262141 -232.793681255 -232.793681255 Force two-norm initial, final = 0.76051 3.04676e-11 Force max component initial, final = 0.714391 1.78909e-11 Final line search alpha, max atom move = 1 1.78909e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.896 | 10.896 | 10.896 | 0.0 | 87.97 Neigh | 0.44552 | 0.44552 | 0.44552 | 0.0 | 3.60 Comm | 0.21343 | 0.21343 | 0.21343 | 0.0 | 1.72 Output | 0.020726 | 0.020726 | 0.020726 | 0.0 | 0.17 Modify | 0.0018189 | 0.0018189 | 0.0018189 | 0.0 | 0.01 Other | | 0.8089 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27668 ave 27668 max 27668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27668 Ave neighs/atom = 238.517 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261898 -232.73971 -232.73971 61.502629 -71.323564 0.91750639 254.91395 -232.73971 0 261900 -232.73982 -232.73982 16.624065 32.578307 29.514555 -12.220668 -232.73982 0 262000 -232.74114 -232.74114 -0.01522769 -1.941279 0.28711432 1.6084816 -232.74114 0 262100 -232.74115 -232.74115 0.15174058 0.31899782 0.48282763 -0.34660371 -232.74115 0 262200 -232.74115 -232.74115 0.14600285 0.18155175 0.069678675 0.18677813 -232.74115 0 262300 -232.74115 -232.74115 0.016026096 -0.010126979 -0.13615007 0.19435534 -232.74115 0 262400 -232.74115 -232.74115 -0.016197209 -0.01728584 -0.016445175 -0.014860613 -232.74115 0 262500 -232.74115 -232.74115 3.1943655e-05 2.3197262e-05 3.5431182e-05 3.7202521e-05 -232.74115 0 262600 -232.74115 -232.74115 6.0440681e-06 1.2928188e-05 1.9863042e-07 5.0053855e-06 -232.74115 0 262700 -232.74115 -232.74115 -7.7690801e-09 -5.4016413e-08 -8.5033787e-08 1.1574296e-07 -232.74115 0 262800 -232.74115 -232.74115 9.1043611e-09 9.1941624e-09 1.2333603e-08 5.7853179e-09 -232.74115 0 262832 -232.74115 -232.74115 3.1893351e-09 7.999702e-10 4.9924712e-09 3.775564e-09 -232.74115 0 Loop time of 12.9161 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 = -232.739713457 -232.74115016 -232.74115016 Force two-norm initial, final = 0.591848 1.39877e-11 Force max component initial, final = 0.557999 1.09301e-11 Final line search alpha, max atom move = 1 1.09301e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.282 | 11.282 | 11.282 | 0.0 | 87.35 Neigh | 0.41669 | 0.41669 | 0.41669 | 0.0 | 3.23 Comm | 0.28886 | 0.28886 | 0.28886 | 0.0 | 2.24 Output | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.00 Modify | 0.001919 | 0.001919 | 0.001919 | 0.0 | 0.01 Other | | 0.9266 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27650 ave 27650 max 27650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27650 Ave neighs/atom = 238.362 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 : 262832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262832 -232.70507 -232.70507 41.368172 -49.132295 0.99333094 172.24348 -232.70507 0 262900 -232.70572 -232.70572 -1.5842584 -3.396981 -6.989247 5.6334529 -232.70572 0 263000 -232.70573 -232.70573 0.36025678 0.53518129 -0.4922362 1.0378252 -232.70573 0 263100 -232.70573 -232.70573 0.22184416 0.17517448 0.14608062 0.34427739 -232.70573 0 263200 -232.70573 -232.70573 0.098717137 -0.18020347 0.17422018 0.3021347 -232.70573 0 263300 -232.70573 -232.70573 -0.025747668 -0.040842138 -0.022889587 -0.01351128 -232.70573 0 263400 -232.70573 -232.70573 -0.037024499 -0.087479821 0.047424873 -0.071018549 -232.70573 0 263500 -232.70573 -232.70573 -0.016291297 -0.019391881 -0.046245392 0.016763381 -232.70573 0 263600 -232.70573 -232.70573 2.6824163e-05 0.00017186219 0.00011118967 -0.00020257937 -232.70573 0 263700 -232.70573 -232.70573 1.0794593e-05 4.4996848e-06 6.6708961e-06 2.1213199e-05 -232.70573 0 263795 -232.70573 -232.70573 -2.1581087e-07 -4.7883094e-07 -1.0169308e-07 -6.6908595e-08 -232.70573 0 Loop time of 13.1963 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 = -232.705073734 -232.705734214 -232.705734214 Force two-norm initial, final = 0.400516 1.08805e-09 Force max component initial, final = 0.377113 1.04856e-09 Final line search alpha, max atom move = 1 1.04856e-09 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.671 | 11.671 | 11.671 | 0.0 | 88.44 Neigh | 0.31234 | 0.31234 | 0.31234 | 0.0 | 2.37 Comm | 0.33795 | 0.33795 | 0.33795 | 0.0 | 2.56 Output | 0.020716 | 0.020716 | 0.020716 | 0.0 | 0.16 Modify | 0.0019324 | 0.0019324 | 0.0019324 | 0.0 | 0.01 Other | | 0.8526 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27644 ave 27644 max 27644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27644 Ave neighs/atom = 238.31 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 : 263795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263795 -232.68747 -232.68747 18.469387 -26.357126 -2.231583 83.996869 -232.68747 0 263800 -232.68759 -232.68759 -2.3464959 22.544448 -18.272228 -11.311708 -232.68759 0 263900 -232.68764 -232.68764 0.0588053 -0.5201937 -1.8420258 2.5386354 -232.68764 0 264000 -232.68764 -232.68764 0.66493005 0.83393979 1.7836814 -0.62283104 -232.68764 0 264100 -232.68764 -232.68764 -0.54998594 0.3599986 -0.26806606 -1.7418904 -232.68764 0 264200 -232.68765 -232.68765 -0.022473114 -0.026845458 0.040376585 -0.080950468 -232.68765 0 264300 -232.68765 -232.68765 0.032975014 0.050684178 0.043593797 0.0046470674 -232.68765 0 264400 -232.68765 -232.68765 0.00027406604 -0.026146736 0.035461667 -0.008492733 -232.68765 0 264500 -232.68765 -232.68765 4.8658135e-06 4.9529734e-06 0.00011542275 -0.00010577828 -232.68765 0 264600 -232.68765 -232.68765 3.2168999e-06 6.9060722e-08 7.3722591e-06 2.2093799e-06 -232.68765 0 264700 -232.68765 -232.68765 8.9452113e-09 4.3833004e-08 2.1915424e-09 -1.9188912e-08 -232.68765 0 264790 -232.68765 -232.68765 8.917778e-09 2.4223842e-08 -5.3365585e-09 7.866051e-09 -232.68765 0 Loop time of 13.4332 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.687471368 -232.687645457 -232.687645457 Force two-norm initial, final = 0.197342 5.72745e-11 Force max component initial, final = 0.183929 5.30482e-11 Final line search alpha, max atom move = 1 5.30482e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.114 | 12.114 | 12.114 | 0.0 | 90.18 Neigh | 0.16386 | 0.16386 | 0.16386 | 0.0 | 1.22 Comm | 0.27628 | 0.27628 | 0.27628 | 0.0 | 2.06 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.018309 | 0.018309 | 0.018309 | 0.0 | 0.14 Other | | 0.8608 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27640 ave 27640 max 27640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27640 Ave neighs/atom = 238.276 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 : 264790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264790 -232.68705 -232.68705 2.3938305 2.4261529 0.15918597 4.5961527 -232.68705 0 264800 -232.68706 -232.68706 0.60618256 0.3405003 3.7640498 -2.2860024 -232.68706 0 264900 -232.68706 -232.68706 -0.0059119748 0.56708321 -0.54090468 -0.043914448 -232.68706 0 265000 -232.68706 -232.68706 0.25117552 0.36536705 0.25572556 0.13243394 -232.68706 0 265100 -232.68706 -232.68706 -0.067289248 -0.098515417 0.028496241 -0.13184857 -232.68706 0 265200 -232.68706 -232.68706 0.004540469 -0.019430233 -0.0014036694 0.034455309 -232.68706 0 265300 -232.68706 -232.68706 0.0012149871 0.00051387266 0.00099749671 0.0021335919 -232.68706 0 265400 -232.68706 -232.68706 -2.5276935e-05 -5.6216684e-05 -0.00026193946 0.00024232534 -232.68706 0 265500 -232.68706 -232.68706 5.5523993e-07 1.1758407e-06 1.3088162e-06 -8.1893712e-07 -232.68706 0 265600 -232.68706 -232.68706 1.597243e-08 1.0635841e-08 2.8372551e-08 8.908898e-09 -232.68706 0 265646 -232.68706 -232.68706 2.6163513e-09 -1.3725055e-09 4.5638706e-09 4.6576887e-09 -232.68706 0 Loop time of 11.4744 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.687049794 -232.687061735 -232.687061735 Force two-norm initial, final = 0.0159381 1.53185e-11 Force max component initial, final = 0.0100649 1.01997e-11 Final line search alpha, max atom move = 1 1.01997e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.258 | 10.258 | 10.258 | 0.0 | 89.40 Neigh | 0.053754 | 0.053754 | 0.053754 | 0.0 | 0.47 Comm | 0.26336 | 0.26336 | 0.26336 | 0.0 | 2.30 Output | 0.020834 | 0.020834 | 0.020834 | 0.0 | 0.18 Modify | 0.0017271 | 0.0017271 | 0.0017271 | 0.0 | 0.02 Other | | 0.877 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 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 : 265646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265646 -232.70384 -232.70384 -16.001663 27.270729 0.45180911 -75.727528 -232.70384 0 265700 -232.70398 -232.70398 -5.7391968 -14.538582 -2.2472722 -0.43173656 -232.70398 0 265800 -232.70399 -232.70399 0.087830655 1.0336262 -0.57891159 -0.19122265 -232.70399 0 265900 -232.70399 -232.70399 -0.28303687 -1.1445881 0.7440092 -0.44853175 -232.70399 0 266000 -232.70399 -232.70399 -0.63222797 -0.88474774 -0.77817471 -0.23376144 -232.70399 0 266100 -232.70399 -232.70399 -0.10545769 -0.26398075 -0.028748103 -0.023644203 -232.70399 0 266200 -232.70399 -232.70399 -0.0004127094 -0.044278739 0.042904207 0.000136404 -232.70399 0 266300 -232.70399 -232.70399 1.4481242e-05 4.4956406e-05 0.00060809349 -0.00060960617 -232.70399 0 266400 -232.70399 -232.70399 5.0472107e-07 -3.3446781e-07 -1.8578916e-06 3.7065226e-06 -232.70399 0 266500 -232.70399 -232.70399 -1.4421392e-09 -5.8046357e-08 3.1733736e-08 2.1986204e-08 -232.70399 0 266600 -232.70399 -232.70399 2.8739656e-09 1.0327679e-08 3.7239581e-09 -5.4297398e-09 -232.70399 0 266686 -232.70399 -232.70399 1.0011526e-09 -7.1994992e-10 2.0803274e-09 1.6430804e-09 -232.70399 0 Loop time of 13.9748 on 1 procs for 1040 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.703840032 -232.703989926 -232.703989926 Force two-norm initial, final = 0.180436 6.17794e-12 Force max component initial, final = 0.165833 4.55546e-12 Final line search alpha, max atom move = 1 4.55546e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.468 | 12.468 | 12.468 | 0.0 | 89.22 Neigh | 0.12533 | 0.12533 | 0.12533 | 0.0 | 0.90 Comm | 0.48213 | 0.48213 | 0.48213 | 0.0 | 3.45 Output | 0.020741 | 0.020741 | 0.020741 | 0.0 | 0.15 Modify | 0.0020714 | 0.0020714 | 0.0020714 | 0.0 | 0.01 Other | | 0.8761 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27649 ave 27649 max 27649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27649 Ave neighs/atom = 238.353 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 : 266686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266686 -232.73763 -232.73763 -36.302232 46.757203 0.023748762 -155.68765 -232.73763 0 266700 -232.73811 -232.73811 -3.3774339 -7.2247039 1.825337 -4.7329347 -232.73811 0 266800 -232.73821 -232.73821 2.4112707 2.3421884 3.8626332 1.0289904 -232.73821 0 266900 -232.73822 -232.73822 -0.58515065 -0.66151126 -1.7780821 0.68414137 -232.73822 0 267000 -232.73822 -232.73822 0.51419666 1.1305531 0.089913773 0.32212308 -232.73822 0 267100 -232.73823 -232.73823 -0.049221632 -0.028626374 -0.039879375 -0.079159147 -232.73823 0 267200 -232.73823 -232.73823 0.0025336561 0.0043648664 0.022567141 -0.019331039 -232.73823 0 267262 -232.73823 -232.73823 -4.0100816e-05 -0.00016083776 -9.6570095e-05 0.0001371054 -232.73823 0 Loop time of 8.10206 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.737633492 -232.738225164 -232.738225164 Force two-norm initial, final = 0.363906 1.54329e-06 Force max component initial, final = 0.340916 3.75217e-07 Final line search alpha, max atom move = 1 3.75217e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0183 | 7.0183 | 7.0183 | 0.0 | 86.62 Neigh | 0.40418 | 0.40418 | 0.40418 | 0.0 | 4.99 Comm | 0.19991 | 0.19991 | 0.19991 | 0.0 | 2.47 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.021582 | 0.021582 | 0.021582 | 0.0 | 0.27 Other | | 0.4579 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27647 ave 27647 max 27647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27647 Ave neighs/atom = 238.336 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 : 267262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267262 -232.78831 -232.78831 -56.870809 64.478472 -0.5388295 -234.55207 -232.78831 0 267300 -232.78951 -232.78951 7.4983345 -19.110984 24.252408 17.35358 -232.78951 0 267400 -232.78961 -232.78961 -3.5109249 -3.3455571 0.067611106 -7.2548289 -232.78961 0 267500 -232.78962 -232.78962 -0.13613729 0.10301798 -0.48795583 -0.023474021 -232.78962 0 267600 -232.78962 -232.78962 -0.15035811 0.065040649 -0.82257095 0.30645596 -232.78962 0 267700 -232.78962 -232.78962 -0.1377181 -0.019112738 -0.163088 -0.23095355 -232.78962 0 267800 -232.78962 -232.78962 0.01338536 0.031233199 0.087390895 -0.078468012 -232.78962 0 267900 -232.78962 -232.78962 -0.013373254 -0.008916527 -0.0021225676 -0.029080666 -232.78962 0 268000 -232.78962 -232.78962 -0.036248612 -0.015531331 -0.057254371 -0.035960135 -232.78962 0 268100 -232.78962 -232.78962 -2.3917012e-06 -1.6385501e-05 -3.4866865e-06 1.2697084e-05 -232.78962 0 268200 -232.78962 -232.78962 -1.0797326e-06 -2.0331376e-06 -2.330096e-07 -9.7305055e-07 -232.78962 0 268300 -232.78962 -232.78962 3.5669141e-09 3.1239515e-09 4.5698986e-09 3.0068922e-09 -232.78962 0 268382 -232.78962 -232.78962 7.3628461e-09 6.9085207e-09 9.6024007e-10 1.4219778e-08 -232.78962 0 Loop time of 15.4155 on 1 procs for 1120 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.788305301 -232.78961731 -232.78961731 Force two-norm initial, final = 0.544247 3.59861e-11 Force max component initial, final = 0.513543 3.11346e-11 Final line search alpha, max atom move = 1 3.11346e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.608 | 13.608 | 13.608 | 0.0 | 88.28 Neigh | 0.47652 | 0.47652 | 0.47652 | 0.0 | 3.09 Comm | 0.4876 | 0.4876 | 0.4876 | 0.0 | 3.16 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.022651 | 0.022651 | 0.022651 | 0.0 | 0.15 Other | | 0.8199 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 93 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268382 -232.85547 -232.85547 -73.037351 85.709455 1.7403863 -306.56189 -232.85547 0 268400 -232.85742 -232.85742 -14.788969 -8.347574 -11.414622 -24.604711 -232.85742 0 268500 -232.85773 -232.85773 -14.150193 -17.223147 -9.5531684 -15.674265 -232.85773 0 268600 -232.85775 -232.85775 0.024001067 -0.0016508663 0.02507515 0.048578916 -232.85775 0 268700 -232.85775 -232.85775 0.016954633 0.020646998 0.010824313 0.019392587 -232.85775 0 268800 -232.85775 -232.85775 -0.00035638088 0.0038517323 0.0017513742 -0.0066722492 -232.85775 0 268820 -232.85775 -232.85775 -0.00098397131 -0.00080630073 -0.0013179864 -0.00082762678 -232.85775 0 Loop time of 6.6077 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.85546713 -232.857745549 -232.857745549 Force two-norm initial, final = 0.712011 3.84128e-06 Force max component initial, final = 0.671077 2.88455e-06 Final line search alpha, max atom move = 1 2.88455e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3109 | 5.3109 | 5.3109 | 0.0 | 80.37 Neigh | 0.75608 | 0.75608 | 0.75608 | 0.0 | 11.44 Comm | 0.13123 | 0.13123 | 0.13123 | 0.0 | 1.99 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.01 Other | | 0.4084 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27700 ave 27700 max 27700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27700 Ave neighs/atom = 238.793 Neighbor list builds = 130 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268820 -232.9385 -232.9385 -89.699706 95.223445 3.159617 -367.48218 -232.9385 0 268900 -232.9418 -232.9418 3.9324421 11.84634 -16.976853 16.92784 -232.9418 0 269000 -232.94186 -232.94186 -0.33069774 0.65126935 0.74783414 -2.3911967 -232.94186 0 269100 -232.94186 -232.94186 -0.18620021 -0.0091216256 -0.17274982 -0.37672918 -232.94186 0 269200 -232.94186 -232.94186 0.13875765 0.16643236 0.064840554 0.18500003 -232.94186 0 269300 -232.94186 -232.94186 0.0015668911 0.0021404188 0.0027694475 -0.00020919287 -232.94186 0 269335 -232.94186 -232.94186 -0.0084832417 -0.010122368 0.014831516 -0.030158873 -232.94186 0 Loop time of 7.56613 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.938501703 -232.941860146 -232.941860146 Force two-norm initial, final = 0.849711 7.69118e-05 Force max component initial, final = 0.804225 6.60058e-05 Final line search alpha, max atom move = 1 6.60058e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1715 | 6.1715 | 6.1715 | 0.0 | 81.57 Neigh | 0.56058 | 0.56058 | 0.56058 | 0.0 | 7.41 Comm | 0.26957 | 0.26957 | 0.26957 | 0.0 | 3.56 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.01 Other | | 0.5632 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27623 ave 27623 max 27623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27623 Ave neighs/atom = 238.129 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269335 -233.03583 -233.03583 -104.08775 105.07032 6.4195741 -423.75313 -233.03583 0 269400 -233.04024 -233.04024 -3.446863 -0.31659478 -3.0181811 -7.0058132 -233.04024 0 269500 -233.04035 -233.04035 -0.16086942 -0.26172113 -0.10851612 -0.112371 -233.04035 0 269600 -233.04036 -233.04036 -0.039161119 0.22487701 -0.49302811 0.15066774 -233.04036 0 269700 -233.04036 -233.04036 0.011763186 -0.1693683 -0.012813632 0.21747149 -233.04036 0 269800 -233.04036 -233.04036 -0.0076412888 -0.052912015 -0.0058645005 0.035852649 -233.04036 0 269900 -233.04036 -233.04036 0.0070142984 -0.0041093334 -0.0025984955 0.027750724 -233.04036 0 270000 -233.04036 -233.04036 0.0002216678 8.0014886e-05 -7.4982929e-05 0.00065997145 -233.04036 0 270100 -233.04036 -233.04036 -1.485642e-05 -5.9245048e-05 2.9862167e-05 -1.518638e-05 -233.04036 0 270199 -233.04036 -233.04036 2.5850592e-09 3.0609499e-09 1.1607482e-09 3.5334796e-09 -233.04036 0 Loop time of 12.0478 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.035831697 -233.040356733 -233.040356733 Force two-norm initial, final = 0.97733 2.14044e-11 Force max component initial, final = 0.927092 7.73123e-12 Final line search alpha, max atom move = 1 7.73123e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.389 | 10.389 | 10.389 | 0.0 | 86.23 Neigh | 0.5737 | 0.5737 | 0.5737 | 0.0 | 4.76 Comm | 0.32291 | 0.32291 | 0.32291 | 0.0 | 2.68 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0017915 | 0.0017915 | 0.0017915 | 0.0 | 0.01 Other | | 0.7601 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27651 ave 27651 max 27651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27651 Ave neighs/atom = 238.371 Neighbor list builds = 97 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270199 -233.14532 -233.14532 -107.95207 115.74991 14.370798 -453.97691 -233.14532 0 270200 -233.14563 -233.14563 62.489143 92.631741 57.590704 37.244985 -233.14563 0 270300 -233.15076 -233.15076 1.8496888 9.6803411 9.0698942 -13.201169 -233.15076 0 270400 -233.15079 -233.15079 -0.42775209 -0.77930354 -0.54587769 0.04192497 -233.15079 0 270500 -233.15079 -233.15079 0.51941465 0.92499209 0.34417341 0.28907845 -233.15079 0 270600 -233.15079 -233.15079 -0.005602991 -0.062231601 0.0088864157 0.036536212 -233.15079 0 270700 -233.15079 -233.15079 -0.04767765 -0.047483382 -0.079411384 -0.016138185 -233.15079 0 270800 -233.15079 -233.15079 0.0023819444 0.00089453884 -0.00068650627 0.0069378005 -233.15079 0 270900 -233.15079 -233.15079 0.0008202298 0.012226189 0.00013460143 -0.0099001014 -233.15079 0 271000 -233.15079 -233.15079 -1.2024557e-06 -4.7079942e-06 6.9118736e-07 4.0943978e-07 -233.15079 0 271100 -233.15079 -233.15079 1.3778567e-09 -1.1104713e-08 -5.6584086e-09 2.0896692e-08 -233.15079 0 271200 -233.15079 -233.15079 1.1021359e-09 -3.555659e-10 3.9837373e-10 3.2635999e-09 -233.15079 0 271201 -233.15079 -233.15079 3.0993411e-09 3.9461982e-09 6.7485473e-09 -1.3967221e-09 -233.15079 0 Loop time of 13.9143 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.14531744 -233.150789531 -233.150789531 Force two-norm initial, final = 1.05018 1.79811e-11 Force max component initial, final = 0.992876 1.47554e-11 Final line search alpha, max atom move = 1 1.47554e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.095 | 12.095 | 12.095 | 0.0 | 86.92 Neigh | 0.57835 | 0.57835 | 0.57835 | 0.0 | 4.16 Comm | 0.38383 | 0.38383 | 0.38383 | 0.0 | 2.76 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.0019972 | 0.0019972 | 0.0019972 | 0.0 | 0.01 Other | | 0.855 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27663 ave 27663 max 27663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27663 Ave neighs/atom = 238.474 Neighbor list builds = 103 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 : 271201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271201 -233.26333 -233.26333 -118.19143 110.33667 21.562784 -486.47374 -233.26333 0 271300 -233.2696 -233.2696 1.3034799 22.074248 -12.856308 -5.3075005 -233.2696 0 271400 -233.26965 -233.26965 -1.441647 -1.0801049 -1.8404405 -1.4043955 -233.26965 0 271500 -233.26965 -233.26965 0.070177481 -0.11253463 -0.29928906 0.62235613 -233.26965 0 271600 -233.26965 -233.26965 -0.26436497 -0.19529804 -0.45956338 -0.1382335 -233.26965 0 271700 -233.26965 -233.26965 -0.12970056 -0.16975923 0.019826942 -0.23916939 -233.26965 0 271800 -233.26965 -233.26965 -0.034667856 -0.015407545 -0.051672864 -0.036923158 -233.26965 0 271900 -233.26965 -233.26965 -0.11789712 -0.064709774 -0.13196408 -0.15701751 -233.26965 0 272000 -233.26965 -233.26965 -0.00038661471 -0.0023026029 0.0022225335 -0.0010797747 -233.26965 0 272100 -233.26965 -233.26965 -0.00022854983 -0.0024656176 0.0014597598 0.00032020828 -233.26965 0 272200 -233.26965 -233.26965 -2.6920974e-05 -2.0729718e-06 -3.9653413e-05 -3.9036536e-05 -233.26965 0 272254 -233.26965 -233.26965 -3.2425815e-05 -6.4538607e-05 2.0938587e-05 -5.3677426e-05 -233.26965 0 Loop time of 15.2391 on 1 procs for 1053 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 = -233.263329525 -233.269652242 -233.269652242 Force two-norm initial, final = 1.11841 2.31867e-07 Force max component initial, final = 1.06358 1.41019e-07 Final line search alpha, max atom move = 1 1.41019e-07 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.985 | 12.985 | 12.985 | 0.0 | 85.21 Neigh | 0.61362 | 0.61362 | 0.61362 | 0.0 | 4.03 Comm | 0.60473 | 0.60473 | 0.60473 | 0.0 | 3.97 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.0022533 | 0.0022533 | 0.0022533 | 0.0 | 0.01 Other | | 1.033 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 109 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272254 -233.38544 -233.38544 -118.55918 99.758471 31.40209 -486.83809 -233.38544 0 272300 -233.39168 -233.39168 12.634416 -1.1252995 30.585879 8.4426691 -233.39168 0 272400 -233.39204 -233.39204 4.1940319 3.1994288 4.8857977 4.4968692 -233.39204 0 272500 -233.39205 -233.39205 0.020372719 -0.12346239 0.21189021 -0.027309668 -233.39205 0 272600 -233.39205 -233.39205 0.085184969 0.10578792 0.057103993 0.092662997 -233.39205 0 272700 -233.39205 -233.39205 -0.0012133411 0.012563856 0.027965646 -0.044169526 -233.39205 0 272800 -233.39205 -233.39205 -5.7499666e-05 0.00011632753 0.00073096231 -0.0010197888 -233.39205 0 272900 -233.39205 -233.39205 -4.3488523e-05 -6.1029734e-05 -2.2585058e-05 -4.6850777e-05 -233.39205 0 273000 -233.39205 -233.39205 1.3690047e-08 1.3760106e-08 1.1546349e-08 1.5763687e-08 -233.39205 0 273026 -233.39205 -233.39205 -2.9092553e-08 -3.8535894e-08 -1.8368503e-08 -3.0373262e-08 -233.39205 0 Loop time of 11.5275 on 1 procs for 772 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 = -233.385442633 -233.392051356 -233.392051356 Force two-norm initial, final = 1.1162 1.39389e-10 Force max component initial, final = 1.06397 8.41706e-11 Final line search alpha, max atom move = 1 8.41706e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9412 | 9.9412 | 9.9412 | 0.0 | 86.24 Neigh | 0.50863 | 0.50863 | 0.50863 | 0.0 | 4.41 Comm | 0.35305 | 0.35305 | 0.35305 | 0.0 | 3.06 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.022262 | 0.022262 | 0.022262 | 0.0 | 0.19 Other | | 0.702 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 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 : 273026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273026 -233.50526 -233.50526 -115.43926 75.387361 43.664323 -465.36945 -233.50526 0 273100 -233.51132 -233.51132 6.18348 -40.756799 9.7842375 49.523002 -233.51132 0 273200 -233.51144 -233.51144 -0.57461241 0.20690208 -0.65672803 -1.2740113 -233.51144 0 273300 -233.51144 -233.51144 -0.052249786 0.17994997 -0.11120529 -0.22549403 -233.51144 0 273400 -233.51144 -233.51144 0.11995881 0.23274852 0.10074222 0.026385684 -233.51144 0 273500 -233.51144 -233.51144 0.090456119 0.013814292 0.29218955 -0.034635486 -233.51144 0 273600 -233.51144 -233.51144 0.10065893 0.065178473 0.1506524 0.086145928 -233.51144 0 273700 -233.51144 -233.51144 0.038845362 0.078614502 0.04029633 -0.0023747459 -233.51144 0 273800 -233.51144 -233.51144 -0.0017062744 -0.0056662988 -0.016096154 0.016643629 -233.51144 0 273900 -233.51144 -233.51144 6.6861946e-06 -0.00076407951 -0.00047117265 0.0012553107 -233.51144 0 274000 -233.51144 -233.51144 1.4341589e-06 -6.0899102e-05 2.7968523e-05 3.7233055e-05 -233.51144 0 274096 -233.51144 -233.51144 1.7411623e-09 -8.1088408e-08 -8.5800792e-08 1.7211269e-07 -233.51144 0 Loop time of 16.055 on 1 procs for 1070 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 = -233.505255731 -233.511441515 -233.511441515 Force two-norm initial, final = 1.06201 7.24967e-10 Force max component initial, final = 1.01668 3.76074e-10 Final line search alpha, max atom move = 1 3.76074e-10 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.831 | 13.831 | 13.831 | 0.0 | 86.15 Neigh | 0.94098 | 0.94098 | 0.94098 | 0.0 | 5.86 Comm | 0.45976 | 0.45976 | 0.45976 | 0.0 | 2.86 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.002238 | 0.002238 | 0.002238 | 0.0 | 0.01 Other | | 0.8206 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 Neighbor list builds = 162 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274096 -233.61479 -233.61479 -105.85255 42.68681 61.502106 -421.74656 -233.61479 0 274100 -233.61801 -233.61801 167.66112 180.60155 193.37173 129.01008 -233.61801 0 274200 -233.61969 -233.61969 5.9960029 9.9403463 9.0115172 -0.96385498 -233.61969 0 274300 -233.61987 -233.61987 -1.2099116 1.8633889 -10.969179 5.4760554 -233.61987 0 274400 -233.61989 -233.61989 -0.0079019112 -0.14690212 -0.062914777 0.18611116 -233.61989 0 274500 -233.61989 -233.61989 -0.057462657 -0.094254452 -0.057347557 -0.020785961 -233.61989 0 274600 -233.61989 -233.61989 -0.0057096712 -0.0021128433 -0.021676594 0.0066604231 -233.61989 0 274700 -233.61989 -233.61989 0.00077597061 -0.0056562967 -0.0045360345 0.012520243 -233.61989 0 274800 -233.61989 -233.61989 -7.3987954e-05 -0.010692706 -0.0030950853 0.013565827 -233.61989 0 274900 -233.61989 -233.61989 -5.8064431e-06 -9.4183679e-06 -2.3425718e-06 -5.6583895e-06 -233.61989 0 275000 -233.61989 -233.61989 8.9524936e-08 6.0517717e-08 1.3212381e-07 7.5933283e-08 -233.61989 0 275027 -233.61989 -233.61989 -7.8611793e-09 -5.3079626e-08 3.0658472e-08 -1.1623835e-09 -233.61989 0 Loop time of 15.0295 on 1 procs for 931 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 = -233.614794771 -233.619888568 -233.619888568 Force two-norm initial, final = 0.960648 1.35087e-10 Force max component initial, final = 0.92106 1.1587e-10 Final line search alpha, max atom move = 1 1.1587e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.432 | 11.432 | 11.432 | 0.0 | 76.06 Neigh | 2.0199 | 2.0199 | 2.0199 | 0.0 | 13.44 Comm | 0.4356 | 0.4356 | 0.4356 | 0.0 | 2.90 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.00 Modify | 0.0019336 | 0.0019336 | 0.0019336 | 0.0 | 0.01 Other | | 1.14 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27614 ave 27614 max 27614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27614 Ave neighs/atom = 238.052 Neighbor list builds = 316 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275027 -233.70563 -233.70563 -87.048713 1.4758904 81.039428 -343.66146 -233.70563 0 275100 -233.70903 -233.70903 2.1159726 2.0678374 2.1151317 2.1649486 -233.70903 0 275200 -233.70908 -233.70908 0.21611505 0.26961785 0.086676448 0.29205084 -233.70908 0 275300 -233.70908 -233.70908 0.32169472 0.39174899 0.38212036 0.19121482 -233.70908 0 275400 -233.70908 -233.70908 0.0016587699 -0.027437115 0.027822471 0.0045909542 -233.70908 0 275500 -233.70908 -233.70908 0.001748537 0.0018533408 0.0012581823 0.0021340878 -233.70908 0 275600 -233.70908 -233.70908 4.3790353e-06 -1.5125854e-05 9.9803272e-06 1.8282632e-05 -233.70908 0 275700 -233.70908 -233.70908 -4.7580877e-07 -4.5723042e-07 -5.2208062e-07 -4.4811526e-07 -233.70908 0 275742 -233.70908 -233.70908 1.0040791e-08 1.9681231e-08 9.1091694e-11 1.0350051e-08 -233.70908 0 Loop time of 10.6737 on 1 procs for 715 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 = -233.705632876 -233.709081628 -233.709081628 Force two-norm initial, final = 0.79171 7.21269e-11 Force max component initial, final = 0.750307 4.29564e-11 Final line search alpha, max atom move = 1 4.29564e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2755 | 9.2755 | 9.2755 | 0.0 | 86.90 Neigh | 0.49087 | 0.49087 | 0.49087 | 0.0 | 4.60 Comm | 0.18226 | 0.18226 | 0.18226 | 0.0 | 1.71 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0014768 | 0.0014768 | 0.0014768 | 0.0 | 0.01 Other | | 0.7233 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27623 ave 27623 max 27623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27623 Ave neighs/atom = 238.129 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275742 -233.77023 -233.77023 -61.7542 -45.451528 101.39638 -241.20745 -233.77023 0 275800 -233.7719 -233.7719 12.411251 -3.2118074 47.184111 -6.73855 -233.7719 0 275900 -233.77198 -233.77198 1.6516779 2.1238303 2.9429384 -0.11173493 -233.77198 0 276000 -233.77198 -233.77198 -0.0084568098 -0.63522254 0.35505453 0.25479758 -233.77198 0 276100 -233.77198 -233.77198 0.037896022 0.094026574 0.034297352 -0.014635859 -233.77198 0 276200 -233.77198 -233.77198 0.20451938 -0.088108999 0.41616453 0.28550261 -233.77198 0 276300 -233.77198 -233.77198 0.023476022 -0.00085061918 0.0077609246 0.06351776 -233.77198 0 276400 -233.77198 -233.77198 0.077368582 -0.045100346 0.047751216 0.22945488 -233.77198 0 276500 -233.77198 -233.77198 0.013757927 -0.014299814 0.0074108551 0.04816274 -233.77198 0 276600 -233.77198 -233.77198 0.015992543 0.011518466 0.021711023 0.01474814 -233.77198 0 276700 -233.77198 -233.77198 0.00265947 0.00459225 0.00050723852 0.0028789213 -233.77198 0 276800 -233.77198 -233.77198 -0.00019065747 -0.0014427066 -0.00072775278 0.001598487 -233.77198 0 276900 -233.77198 -233.77198 1.9599087e-07 1.759289e-07 1.9739587e-07 2.1464782e-07 -233.77198 0 277000 -233.77198 -233.77198 2.4347355e-08 2.1579244e-08 6.9581611e-09 4.4504661e-08 -233.77198 0 277100 -233.77198 -233.77198 1.5634822e-08 3.2122216e-08 1.0400039e-08 4.3822116e-09 -233.77198 0 277141 -233.77198 -233.77198 -1.6919427e-09 -1.5900118e-09 -1.9177635e-09 -1.5680527e-09 -233.77198 0 Loop time of 20.3187 on 1 procs for 1399 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 = -233.770233834 -233.771981912 -233.771981912 Force two-norm initial, final = 0.593748 9.83817e-12 Force max component initial, final = 0.526499 4.18471e-12 Final line search alpha, max atom move = 1 4.18471e-12 Iterations, force evaluations = 1399 2798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.917 | 17.917 | 17.917 | 0.0 | 88.18 Neigh | 0.45146 | 0.45146 | 0.45146 | 0.0 | 2.22 Comm | 0.58347 | 0.58347 | 0.58347 | 0.0 | 2.87 Output | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.00 Modify | 0.01972 | 0.01972 | 0.01972 | 0.0 | 0.10 Other | | 1.346 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27623 ave 27623 max 27623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27623 Ave neighs/atom = 238.129 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277141 -233.80414 -233.80414 -30.917175 -90.882322 121.1873 -123.0565 -233.80414 0 277200 -233.80464 -233.80464 -2.0258011 -6.5194251 -2.208329 2.6503507 -233.80464 0 277300 -233.80466 -233.80466 0.64016212 0.69398342 1.108324 0.11817892 -233.80466 0 277400 -233.80466 -233.80466 0.3180239 0.49775716 0.059174453 0.39714007 -233.80466 0 277500 -233.80466 -233.80466 0.18003605 0.67154549 -0.4144209 0.28298356 -233.80466 0 277600 -233.80466 -233.80466 0.064537961 0.095092325 0.092006955 0.0065146029 -233.80466 0 277700 -233.80466 -233.80466 0.06049034 0.062460994 0.034100857 0.084909168 -233.80466 0 277800 -233.80466 -233.80466 0.022744636 0.036239273 0.031171539 0.0008230976 -233.80466 0 277900 -233.80466 -233.80466 0.0029891187 0.011418212 -0.016630758 0.014179902 -233.80466 0 278000 -233.80466 -233.80466 0.0050953336 -0.0052427585 0.0062501191 0.01427864 -233.80466 0 278100 -233.80466 -233.80466 0.0019417427 -0.0025284181 0.012074425 -0.0037207788 -233.80466 0 278200 -233.80466 -233.80466 -6.2295512e-06 -0.00011323621 -7.8771601e-05 0.00017331916 -233.80466 0 278265 -233.80466 -233.80466 -3.6706514e-07 -5.6277326e-07 -6.1965368e-07 8.1231527e-08 -233.80466 0 Loop time of 16.2569 on 1 procs for 1124 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 = -233.804141794 -233.804662701 -233.804662701 Force two-norm initial, final = 0.431395 1.84495e-09 Force max component initial, final = 0.26856 1.35196e-09 Final line search alpha, max atom move = 1 1.35196e-09 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.425 | 14.425 | 14.425 | 0.0 | 88.73 Neigh | 0.33947 | 0.33947 | 0.33947 | 0.0 | 2.09 Comm | 0.3567 | 0.3567 | 0.3567 | 0.0 | 2.19 Output | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.01 Modify | 0.022815 | 0.022815 | 0.022815 | 0.0 | 0.14 Other | | 1.112 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27615 ave 27615 max 27615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27615 Ave neighs/atom = 238.06 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278265 -233.80718 -233.80718 -1.4533698 -135.6607 137.81813 -6.5175407 -233.80718 0 278300 -233.80728 -233.80728 -1.0155651 -5.9845479 -0.70389574 3.6417482 -233.80728 0 278400 -233.80728 -233.80728 1.0978978 1.1296317 -0.26567498 2.4297369 -233.80728 0 278500 -233.80728 -233.80728 -1.009268 -1.6801892 0.13175265 -1.4793674 -233.80728 0 278600 -233.80728 -233.80728 -0.28877137 -0.082286413 -0.72952218 -0.054505515 -233.80728 0 278700 -233.80728 -233.80728 -0.00080136167 0.0079702388 -0.0040240447 -0.0063502791 -233.80728 0 278800 -233.80728 -233.80728 -0.0007613315 -0.00036847707 -0.0010009663 -0.00091455112 -233.80728 0 278900 -233.80728 -233.80728 -3.1972376e-05 -1.6226726e-05 -5.5040192e-05 -2.4650209e-05 -233.80728 0 279000 -233.80728 -233.80728 3.1744539e-07 1.0631312e-06 1.3945678e-06 -1.5053629e-06 -233.80728 0 279100 -233.80728 -233.80728 6.24218e-09 3.6130023e-09 5.9264541e-09 9.1870836e-09 -233.80728 0 279125 -233.80728 -233.80728 2.2995527e-08 1.0739443e-08 1.6971411e-08 4.1275728e-08 -233.80728 0 Loop time of 12.3748 on 1 procs for 860 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 = -233.807177283 -233.807281874 -233.807281874 Force two-norm initial, final = 0.42262 1.01064e-10 Force max component initial, final = 0.300753 9.00739e-11 Final line search alpha, max atom move = 1 9.00739e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.032 | 11.032 | 11.032 | 0.0 | 89.15 Neigh | 0.23266 | 0.23266 | 0.23266 | 0.0 | 1.88 Comm | 0.28822 | 0.28822 | 0.28822 | 0.0 | 2.33 Output | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.00 Modify | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.01 Other | | 0.8194 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 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 : 279125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279125 -233.78351 -233.78351 25.634296 -164.47691 145.48859 95.891205 -233.78351 0 279200 -233.78388 -233.78388 -2.0676755 -0.71444622 -2.5655788 -2.9230014 -233.78388 0 279300 -233.78389 -233.78389 -0.095470833 -0.2843461 -0.075332827 0.073266427 -233.78389 0 279400 -233.78389 -233.78389 -0.32693888 -0.9547519 -0.12296851 0.09690378 -233.78389 0 279500 -233.78389 -233.78389 -0.0010737605 0.044732837 0.013316265 -0.061270384 -233.78389 0 279600 -233.78389 -233.78389 0.018023852 0.083809596 -0.018196454 -0.011541587 -233.78389 0 279700 -233.78389 -233.78389 0.015295811 0.0055795974 0.06300351 -0.022695676 -233.78389 0 279800 -233.78389 -233.78389 0.0065984592 0.021536627 0.011571996 -0.013313245 -233.78389 0 279900 -233.78389 -233.78389 0.00055742383 0.012269023 0.0038465937 -0.014443345 -233.78389 0 280000 -233.78389 -233.78389 4.2662786e-07 -7.6709699e-06 -4.2533008e-05 5.1483862e-05 -233.78389 0 280037 -233.78389 -233.78389 -4.7950972e-07 -4.924972e-05 8.9276148e-05 -4.1464957e-05 -233.78389 0 Loop time of 13.0794 on 1 procs for 912 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 = -233.783512355 -233.783889527 -233.783889527 Force two-norm initial, final = 0.525519 2.41076e-07 Force max component initial, final = 0.358927 1.94784e-07 Final line search alpha, max atom move = 1 1.94784e-07 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.57 | 11.57 | 11.57 | 0.0 | 88.46 Neigh | 0.20732 | 0.20732 | 0.20732 | 0.0 | 1.59 Comm | 0.37201 | 0.37201 | 0.37201 | 0.0 | 2.84 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.0032802 | 0.0032802 | 0.0032802 | 0.0 | 0.03 Other | | 0.9265 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27606 ave 27606 max 27606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27606 Ave neighs/atom = 237.983 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 : 280037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280037 -233.73733 -233.73733 44.222702 1.4078248 -48.095405 179.35568 -233.73733 0 280100 -233.7382 -233.7382 1.780642 8.4341139 -13.173769 10.081582 -233.7382 0 280200 -233.73824 -233.73824 -1.635482 -2.9244211 -2.8504831 0.86845835 -233.73824 0 280300 -233.73824 -233.73824 0.35391415 0.25189447 0.50219031 0.30765769 -233.73824 0 280400 -233.73824 -233.73824 -0.30179767 -0.27404779 -0.25220329 -0.37914192 -233.73824 0 280500 -233.73824 -233.73824 -0.0010701191 -0.0028832772 -0.0028662835 0.0025392034 -233.73824 0 280600 -233.73824 -233.73824 -6.1306747e-05 7.9029362e-05 8.239747e-05 -0.00034534707 -233.73824 0 280700 -233.73824 -233.73824 2.9583889e-08 8.6787909e-07 -1.0021623e-06 2.2303488e-07 -233.73824 0 280800 -233.73824 -233.73824 7.1705968e-09 -7.4491783e-09 -2.6015586e-09 3.1562527e-08 -233.73824 0 280900 -233.73824 -233.73824 -7.4019076e-09 -6.9845928e-09 -1.4496161e-09 -1.3771514e-08 -233.73824 0 280980 -233.73824 -233.73824 -1.0482859e-09 -4.8453418e-08 1.5423754e-08 2.9884807e-08 -233.73824 0 Loop time of 14.2219 on 1 procs for 943 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 = -233.737327476 -233.738241908 -233.738241908 Force two-norm initial, final = 0.416533 1.3317e-10 Force max component initial, final = 0.391422 1.05756e-10 Final line search alpha, max atom move = 1 1.05756e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.957 | 11.957 | 11.957 | 0.0 | 84.08 Neigh | 0.84364 | 0.84364 | 0.84364 | 0.0 | 5.93 Comm | 0.41282 | 0.41282 | 0.41282 | 0.0 | 2.90 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.022439 | 0.022439 | 0.022439 | 0.0 | 0.16 Other | | 0.9855 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27614 ave 27614 max 27614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27614 Ave neighs/atom = 238.052 Neighbor list builds = 152 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280980 -233.68647 -233.68647 52.221401 -175.61056 127.05131 205.22346 -233.68647 0 281000 -233.68757 -233.68757 23.224011 70.127014 -2.8966472 2.4416666 -233.68757 0 281100 -233.68772 -233.68772 0.89435017 1.6016269 1.3160036 -0.23457994 -233.68772 0 281200 -233.68773 -233.68773 0.016277239 -0.014429243 0.077574814 -0.014313854 -233.68773 0 281300 -233.68773 -233.68773 -0.015685913 -0.14729383 0.086106915 0.014129179 -233.68773 0 281400 -233.68773 -233.68773 0.00058988124 0.0027978298 0.02454359 -0.025571776 -233.68773 0 281479 -233.68773 -233.68773 9.2590237e-05 7.9219545e-06 0.00014851239 0.00012133636 -233.68773 0 Loop time of 7.3922 on 1 procs for 499 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 = -233.686474844 -233.68772908 -233.68772908 Force two-norm initial, final = 0.660571 5.15756e-07 Force max component initial, final = 0.447924 3.24118e-07 Final line search alpha, max atom move = 1 3.24118e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4218 | 6.4218 | 6.4218 | 0.0 | 86.87 Neigh | 0.29109 | 0.29109 | 0.29109 | 0.0 | 3.94 Comm | 0.19573 | 0.19573 | 0.19573 | 0.0 | 2.65 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.02 Other | | 0.4823 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27606 ave 27606 max 27606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27606 Ave neighs/atom = 237.983 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 : 281479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281479 -233.62625 -233.62625 60.793015 -180.12415 119.36202 243.14117 -233.62625 0 281500 -233.62774 -233.62774 5.7231675 4.5078666 8.8776514 3.7839845 -233.62774 0 281600 -233.62794 -233.62794 0.29889739 0.27716921 0.27776727 0.3417557 -233.62794 0 281700 -233.62794 -233.62794 0.023347254 0.014142101 0.15866174 -0.10276208 -233.62794 0 281800 -233.62794 -233.62794 -0.00081382623 -0.0015399003 0.0053425784 -0.0062441568 -233.62794 0 281900 -233.62794 -233.62794 0.00037123668 -0.0037177175 -0.0029595174 0.0077909449 -233.62794 0 281949 -233.62794 -233.62794 7.0225497e-05 -0.00012971343 0.0002025767 0.00013781322 -233.62794 0 Loop time of 6.97524 on 1 procs for 470 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.626250373 -233.62794449 -233.62794449 Force two-norm initial, final = 0.721662 6.13971e-07 Force max component initial, final = 0.530753 4.42187e-07 Final line search alpha, max atom move = 1 4.42187e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9183 | 5.9183 | 5.9183 | 0.0 | 84.85 Neigh | 0.43079 | 0.43079 | 0.43079 | 0.0 | 6.18 Comm | 0.20919 | 0.20919 | 0.20919 | 0.0 | 3.00 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.01 Other | | 0.4158 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27782 ave 27782 max 27782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27782 Ave neighs/atom = 239.5 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281949 -233.56448 -233.56448 61.693739 -172.59388 105.25193 252.42317 -233.56448 0 282000 -233.56616 -233.56616 -1.5939849 9.7339718 3.8452082 -18.361135 -233.56616 0 282100 -233.56625 -233.56625 -3.5300345 -8.6145111 -0.84937676 -1.1262157 -233.56625 0 282200 -233.56625 -233.56625 0.1970304 0.18744096 0.0057127375 0.39793751 -233.56625 0 282300 -233.56625 -233.56625 0.16521361 0.14051091 0.18332754 0.17180237 -233.56625 0 282400 -233.56625 -233.56625 0.026437174 -0.0098526255 0.14222964 -0.053065495 -233.56625 0 282500 -233.56625 -233.56625 -0.0037933914 -0.0020542109 -0.0053459413 -0.0039800219 -233.56625 0 282600 -233.56625 -233.56625 2.147581e-06 -0.00015073836 3.8195504e-06 0.00015336155 -233.56625 0 282691 -233.56625 -233.56625 -3.9647058e-08 7.5420621e-07 -6.019947e-07 -2.7115269e-07 -233.56625 0 Loop time of 10.9505 on 1 procs for 742 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 = -233.56447523 -233.56625088 -233.56625088 Force two-norm initial, final = 0.718449 4.83364e-09 Force max component initial, final = 0.551101 1.64733e-09 Final line search alpha, max atom move = 1 1.64733e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.352 | 9.352 | 9.352 | 0.0 | 85.40 Neigh | 0.50058 | 0.50058 | 0.50058 | 0.0 | 4.57 Comm | 0.24908 | 0.24908 | 0.24908 | 0.0 | 2.27 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.0015376 | 0.0015376 | 0.0015376 | 0.0 | 0.01 Other | | 0.847 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27780 ave 27780 max 27780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27780 Ave neighs/atom = 239.483 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 : 282691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282691 -233.50716 -233.50716 59.514341 -149.6951 89.633115 238.60501 -233.50716 0 282700 -233.50836 -233.50836 -12.009278 47.488909 -21.464254 -62.052489 -233.50836 0 282800 -233.50868 -233.50868 1.5424892 9.7539449 -0.67239043 -4.4540868 -233.50868 0 282900 -233.50869 -233.50869 0.61071401 -1.7212693 2.3200493 1.233362 -233.50869 0 283000 -233.50869 -233.50869 -0.38092985 -0.22688972 0.61017498 -1.5260748 -233.50869 0 283100 -233.50869 -233.50869 0.4102094 0.34283702 1.0622956 -0.17450446 -233.50869 0 283200 -233.50869 -233.50869 -0.017256266 -0.065176393 -0.064253585 0.07766118 -233.50869 0 283300 -233.50869 -233.50869 -0.1431198 -0.092124639 -0.12986743 -0.20736733 -233.50869 0 283400 -233.50869 -233.50869 0.00072955756 -0.034244506 0.044110218 -0.007677039 -233.50869 0 283500 -233.50869 -233.50869 -0.00016408479 -0.0012733829 -0.00010236114 0.00088348967 -233.50869 0 283600 -233.50869 -233.50869 1.8775205e-07 5.5180253e-07 -6.8545285e-07 6.9690647e-07 -233.50869 0 283700 -233.50869 -233.50869 2.6066441e-08 4.016913e-08 2.0834418e-08 1.7195774e-08 -233.50869 0 283759 -233.50869 -233.50869 2.6557306e-09 2.4241518e-09 1.166403e-09 4.3766372e-09 -233.50869 0 Loop time of 15.7243 on 1 procs for 1068 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 = -233.50716229 -233.508694737 -233.508694737 Force two-norm initial, final = 0.657308 1.73359e-11 Force max component initial, final = 0.521018 9.55595e-12 Final line search alpha, max atom move = 1 9.55595e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.492 | 13.492 | 13.492 | 0.0 | 85.80 Neigh | 0.74621 | 0.74621 | 0.74621 | 0.0 | 4.75 Comm | 0.37121 | 0.37121 | 0.37121 | 0.0 | 2.36 Output | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.00 Modify | 0.02265 | 0.02265 | 0.02265 | 0.0 | 0.14 Other | | 1.092 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27791 ave 27791 max 27791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27791 Ave neighs/atom = 239.578 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283759 -233.45854 -233.45854 51.777167 -120.00348 71.320813 204.01416 -233.45854 0 283800 -233.45959 -233.45959 2.8433755 -2.5148221 -6.9807067 18.025655 -233.45959 0 283900 -233.45964 -233.45964 -4.2011318 -6.7786168 -3.1397435 -2.6850349 -233.45964 0 284000 -233.45964 -233.45964 0.3070454 0.64858557 -0.098509534 0.37106015 -233.45964 0 284100 -233.45964 -233.45964 0.24129263 0.1987653 -0.090635352 0.61574795 -233.45964 0 284200 -233.45964 -233.45964 -0.021387658 -0.063582374 -0.029997559 0.02941696 -233.45964 0 284300 -233.45964 -233.45964 0.040293084 -0.0032495158 0.03948591 0.084642858 -233.45964 0 284400 -233.45964 -233.45964 0.00039997404 0.00050669133 0.00042008001 0.00027315078 -233.45964 0 284500 -233.45964 -233.45964 -1.9353184e-06 0.0001743735 -0.00014614409 -3.4035367e-05 -233.45964 0 284600 -233.45964 -233.45964 -5.7057906e-08 -1.4307057e-07 1.0459775e-07 -1.3270089e-07 -233.45964 0 284638 -233.45964 -233.45964 2.7818331e-09 4.9956719e-09 -4.5246245e-10 3.8022897e-09 -233.45964 0 Loop time of 12.695 on 1 procs for 879 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 = -233.458538415 -233.459643774 -233.459643774 Force two-norm initial, final = 0.550118 1.53565e-11 Force max component initial, final = 0.445556 1.09136e-11 Final line search alpha, max atom move = 1 1.09136e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.08 | 11.08 | 11.08 | 0.0 | 87.28 Neigh | 0.38881 | 0.38881 | 0.38881 | 0.0 | 3.06 Comm | 0.27275 | 0.27275 | 0.27275 | 0.0 | 2.15 Output | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.01 Modify | 0.0023344 | 0.0023344 | 0.0023344 | 0.0 | 0.02 Other | | 0.9506 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27820 ave 27820 max 27820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27820 Ave neighs/atom = 239.828 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284638 -233.42169 -233.42169 34.401446 -91.033821 50.095317 144.14284 -233.42169 0 284700 -233.42228 -233.42228 1.5592549 3.3465974 1.072887 0.2582802 -233.42228 0 284800 -233.4223 -233.4223 -0.2887123 0.11439928 -0.80801884 -0.17251734 -233.4223 0 284900 -233.42231 -233.42231 0.049086853 0.095819666 0.040403588 0.011037304 -233.42231 0 285000 -233.42231 -233.42231 0.03146332 -0.012603547 -0.044427672 0.15142118 -233.42231 0 285100 -233.42231 -233.42231 -0.0055434309 0.004448835 -0.0069226412 -0.014156486 -233.42231 0 285189 -233.42231 -233.42231 -7.8310847e-06 -8.605827e-06 -7.5321419e-06 -7.3552851e-06 -233.42231 0 Loop time of 7.70233 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.421689726 -233.422305443 -233.422305443 Force two-norm initial, final = 0.396156 4.06739e-08 Force max component initial, final = 0.314844 1.88015e-08 Final line search alpha, max atom move = 1 1.88015e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5018 | 6.5018 | 6.5018 | 0.0 | 84.41 Neigh | 0.32649 | 0.32649 | 0.32649 | 0.0 | 4.24 Comm | 0.19372 | 0.19372 | 0.19372 | 0.0 | 2.52 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.01 Other | | 0.679 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27828 ave 27828 max 27828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27828 Ave neighs/atom = 239.897 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285189 -233.39882 -233.39882 20.299125 -56.851025 28.90274 88.84566 -233.39882 0 285200 -233.39901 -233.39901 8.346552 15.192502 3.1172726 6.7298812 -233.39901 0 285300 -233.39906 -233.39906 0.03737777 0.17330212 -0.0072277063 -0.053941105 -233.39906 0 285400 -233.39906 -233.39906 0.033334495 -0.058576797 -0.00092461526 0.1595049 -233.39906 0 285500 -233.39906 -233.39906 0.036114329 0.09498557 0.015946597 -0.0025891792 -233.39906 0 285600 -233.39906 -233.39906 -0.028734641 -0.027415277 -0.023132527 -0.035656119 -233.39906 0 285700 -233.39906 -233.39906 -0.0003904601 -0.00062869371 -0.00013924116 -0.00040344542 -233.39906 0 285800 -233.39906 -233.39906 -2.7913366e-06 -2.712676e-06 -3.2292503e-06 -2.4320833e-06 -233.39906 0 285900 -233.39906 -233.39906 -7.3535189e-07 -7.5443352e-07 -8.628927e-07 -5.8872945e-07 -233.39906 0 285913 -233.39906 -233.39906 9.7704458e-07 7.2433031e-07 1.3318889e-06 8.749145e-07 -233.39906 0 Loop time of 9.90052 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 = -233.398820187 -233.399059529 -233.399059529 Force two-norm initial, final = 0.244062 3.83281e-09 Force max component initial, final = 0.194081 2.90953e-09 Final line search alpha, max atom move = 1 2.90953e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6791 | 8.6791 | 8.6791 | 0.0 | 87.66 Neigh | 0.16229 | 0.16229 | 0.16229 | 0.0 | 1.64 Comm | 0.31897 | 0.31897 | 0.31897 | 0.0 | 3.22 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.021909 | 0.021909 | 0.021909 | 0.0 | 0.22 Other | | 0.718 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27849 ave 27849 max 27849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27849 Ave neighs/atom = 240.078 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 : 285913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285913 -233.39103 -233.39103 5.8767496 -18.008598 9.7373786 25.901468 -233.39103 0 286000 -233.39106 -233.39106 0.27254953 -0.10347024 0.50646349 0.41465533 -233.39106 0 286100 -233.39106 -233.39106 0.076845478 0.069448622 0.11726529 0.043822523 -233.39106 0 286200 -233.39106 -233.39106 0.17066696 0.27363655 0.12787242 0.1104919 -233.39106 0 286300 -233.39106 -233.39106 0.010357979 0.071503803 -0.042087782 0.0016579141 -233.39106 0 286400 -233.39106 -233.39106 0.00089966771 0.0025305281 0.0021064747 -0.0019379997 -233.39106 0 286500 -233.39106 -233.39106 0.00051864488 -0.0024459822 0.0011442953 0.0028576215 -233.39106 0 286600 -233.39106 -233.39106 4.8774198e-05 -2.4979692e-05 -8.1836601e-05 0.00025313889 -233.39106 0 286700 -233.39106 -233.39106 -1.5263073e-08 4.1950201e-08 5.6671276e-08 -1.444107e-07 -233.39106 0 286724 -233.39106 -233.39106 -3.9831061e-09 -2.0349825e-09 7.8649982e-10 -1.0700835e-08 -233.39106 0 Loop time of 10.9355 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 = -233.391026409 -233.391060157 -233.391060157 Force two-norm initial, final = 0.0745759 3.45593e-11 Force max component initial, final = 0.0565843 2.33768e-11 Final line search alpha, max atom move = 1 2.33768e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8618 | 9.8618 | 9.8618 | 0.0 | 90.18 Neigh | 0.072186 | 0.072186 | 0.072186 | 0.0 | 0.66 Comm | 0.30184 | 0.30184 | 0.30184 | 0.0 | 2.76 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0016921 | 0.0016921 | 0.0016921 | 0.0 | 0.02 Other | | 0.6977 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27855 ave 27855 max 27855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27855 Ave neighs/atom = 240.129 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 : 286724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286724 -233.39864 -233.39864 -7.0614227 21.049195 -9.2929342 -32.940529 -233.39864 0 286800 -233.39867 -233.39867 -0.021557829 -0.892265 -0.26093053 1.088522 -233.39867 0 286900 -233.39867 -233.39867 0.24088201 0.2779566 0.59184129 -0.14715188 -233.39867 0 287000 -233.39867 -233.39867 -0.081938915 0.29275645 -0.42900093 -0.10957227 -233.39867 0 287100 -233.39867 -233.39867 0.017458867 -0.22244139 0.081759298 0.19305869 -233.39867 0 287200 -233.39867 -233.39867 -0.0033018268 -0.005506856 -0.0029556867 -0.0014429377 -233.39867 0 287300 -233.39867 -233.39867 -0.0073401839 0.0024935673 -0.012977051 -0.011537068 -233.39867 0 287400 -233.39867 -233.39867 -8.1402913e-05 -0.00044037792 3.8350546e-05 0.00015781863 -233.39867 0 287500 -233.39867 -233.39867 7.7223691e-08 8.9052785e-08 6.887327e-08 7.374502e-08 -233.39867 0 287506 -233.39867 -233.39867 1.5813759e-09 -2.5912107e-08 2.1251112e-08 9.4051235e-09 -233.39867 0 Loop time of 10.5527 on 1 procs for 782 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.398641862 -233.398672675 -233.398672675 Force two-norm initial, final = 0.0895257 8.85137e-11 Force max component initial, final = 0.0719634 5.66061e-11 Final line search alpha, max atom move = 1 5.66061e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4023 | 9.4023 | 9.4023 | 0.0 | 89.10 Neigh | 0.039868 | 0.039868 | 0.039868 | 0.0 | 0.38 Comm | 0.28382 | 0.28382 | 0.28382 | 0.0 | 2.69 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0015597 | 0.0015597 | 0.0015597 | 0.0 | 0.01 Other | | 0.8249 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 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 : 287506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287506 -233.42126 -233.42126 -19.324806 58.173988 -27.634745 -88.51366 -233.42126 0 287600 -233.42149 -233.42149 -0.42166559 -0.15354064 -0.5554529 -0.55600324 -233.42149 0 287700 -233.42149 -233.42149 0.36140145 0.59501766 0.25529185 0.23389485 -233.42149 0 287800 -233.42149 -233.42149 0.13135525 0.076854316 0.029692551 0.28751888 -233.42149 0 287900 -233.42149 -233.42149 0.041664809 0.15154383 0.052878783 -0.079428182 -233.42149 0 288000 -233.42149 -233.42149 0.027340014 -0.030889549 -0.022101396 0.13501099 -233.42149 0 288100 -233.42149 -233.42149 0.0062416143 0.012036787 0.00047803684 0.0062100188 -233.42149 0 288200 -233.42149 -233.42149 0.00046231132 0.0011312338 0.00045907827 -0.00020337811 -233.42149 0 288300 -233.42149 -233.42149 4.286841e-07 -8.4505004e-08 8.543172e-07 5.1624011e-07 -233.42149 0 288400 -233.42149 -233.42149 -4.3733865e-08 -7.2567459e-08 -6.0388531e-08 1.7543943e-09 -233.42149 0 288496 -233.42149 -233.42149 2.3745204e-12 -1.7236771e-09 -2.4510154e-09 4.181816e-09 -233.42149 0 Loop time of 13.4866 on 1 procs for 990 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.42126379 -233.42149231 -233.42149231 Force two-norm initial, final = 0.243804 1.13875e-11 Force max component initial, final = 0.193367 9.13595e-12 Final line search alpha, max atom move = 1 9.13595e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.079 | 12.079 | 12.079 | 0.0 | 89.56 Neigh | 0.25954 | 0.25954 | 0.25954 | 0.0 | 1.92 Comm | 0.17905 | 0.17905 | 0.17905 | 0.0 | 1.33 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0020356 | 0.0020356 | 0.0020356 | 0.0 | 0.02 Other | | 0.9666 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27881 ave 27881 max 27881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27881 Ave neighs/atom = 240.353 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 : 288496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288496 -233.45776 -233.45776 -38.685302 81.741865 -49.706297 -148.09147 -233.45776 0 288500 -233.45808 -233.45808 40.364262 165.48135 -19.238791 -25.14977 -233.45808 0 288600 -233.45836 -233.45836 1.2558245 9.6563802 0.43118375 -6.3200905 -233.45836 0 288700 -233.45836 -233.45836 -0.051510756 -0.34157839 0.35172864 -0.16468252 -233.45836 0 288800 -233.45836 -233.45836 0.32663477 0.22841648 0.59250998 0.15897786 -233.45836 0 288900 -233.45836 -233.45836 0.0088766819 -0.028782827 4.7989207e-06 0.055408074 -233.45836 0 289000 -233.45836 -233.45836 2.8038471e-06 -0.0029068941 0.0014948207 0.0014204849 -233.45836 0 289100 -233.45836 -233.45836 2.5032771e-05 -6.854328e-05 8.8484426e-05 5.5157167e-05 -233.45836 0 289191 -233.45836 -233.45836 4.069216e-08 -1.2197956e-07 1.1276255e-07 1.3129349e-07 -233.45836 0 Loop time of 9.8159 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 = -233.45776024 -233.45836401 -233.45836401 Force two-norm initial, final = 0.392643 1.30247e-09 Force max component initial, final = 0.323503 2.86821e-10 Final line search alpha, max atom move = 1 2.86821e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4086 | 8.4086 | 8.4086 | 0.0 | 85.66 Neigh | 0.44111 | 0.44111 | 0.44111 | 0.0 | 4.49 Comm | 0.34101 | 0.34101 | 0.34101 | 0.0 | 3.47 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0014386 | 0.0014386 | 0.0014386 | 0.0 | 0.01 Other | | 0.6235 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27875 ave 27875 max 27875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27875 Ave neighs/atom = 240.302 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289191 -233.50599 -233.50599 -49.286039 113.79805 -67.677346 -193.97883 -233.50599 0 289200 -233.50672 -233.50672 8.2936272 83.185402 -8.3540381 -49.950483 -233.50672 0 289300 -233.50702 -233.50702 -0.10145623 -4.4281636 5.8363578 -1.7125628 -233.50702 0 289400 -233.50704 -233.50704 0.3773647 0.63496349 0.093638045 0.40349258 -233.50704 0 289500 -233.50704 -233.50704 0.4297899 0.65044924 0.062959301 0.57596116 -233.50704 0 289600 -233.50704 -233.50704 -0.013595656 -0.021968247 -0.03118743 0.01236871 -233.50704 0 289700 -233.50704 -233.50704 0.016128081 0.0096758911 0.016952246 0.021756106 -233.50704 0 289800 -233.50704 -233.50704 -0.0026929409 -0.0078907601 0.0034493278 -0.0036373905 -233.50704 0 289842 -233.50704 -233.50704 -0.00036428325 -0.00021530187 -0.0011405644 0.00026301657 -233.50704 0 Loop time of 9.45322 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.505985162 -233.507036834 -233.507036834 Force two-norm initial, final = 0.522704 3.11579e-06 Force max component initial, final = 0.423697 2.49116e-06 Final line search alpha, max atom move = 1 2.49116e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2422 | 8.2422 | 8.2422 | 0.0 | 87.19 Neigh | 0.61808 | 0.61808 | 0.61808 | 0.0 | 6.54 Comm | 0.22355 | 0.22355 | 0.22355 | 0.0 | 2.36 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0013037 | 0.0013037 | 0.0013037 | 0.0 | 0.01 Other | | 0.3678 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27893 ave 27893 max 27893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27893 Ave neighs/atom = 240.457 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289842 -233.56292 -233.56292 -57.364377 141.30238 -85.009393 -228.38612 -233.56292 0 289900 -233.56436 -233.56436 13.420632 -1.1893777 17.384705 24.066568 -233.56436 0 290000 -233.56441 -233.56441 0.23696347 0.48154738 0.13555998 0.093783034 -233.56441 0 290100 -233.56441 -233.56441 -0.043963535 -0.051884207 -0.034380813 -0.045625586 -233.56441 0 290200 -233.56441 -233.56441 0.0070449076 0.041250883 -0.02284441 0.0027282493 -233.56441 0 290300 -233.56441 -233.56441 0.01352838 0.032840145 0.012663957 -0.0049189606 -233.56441 0 290400 -233.56441 -233.56441 0.00035042924 -0.0028465801 0.0010590836 0.0028387842 -233.56441 0 290420 -233.56441 -233.56441 0.0003055186 0.00026180135 0.00037949018 0.00027526428 -233.56441 0 Loop time of 8.18435 on 1 procs for 578 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.562921962 -233.564410965 -233.564410965 Force two-norm initial, final = 0.626427 1.451e-06 Force max component initial, final = 0.498782 8.28755e-07 Final line search alpha, max atom move = 1 8.28755e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1924 | 7.1924 | 7.1924 | 0.0 | 87.88 Neigh | 0.39755 | 0.39755 | 0.39755 | 0.0 | 4.86 Comm | 0.17496 | 0.17496 | 0.17496 | 0.0 | 2.14 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0216 | 0.0216 | 0.0216 | 0.0 | 0.26 Other | | 0.3976 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 290420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290420 -233.62452 -233.62452 -57.818914 162.29653 -99.393283 -236.35999 -233.62452 0 290500 -233.62617 -233.62617 -8.5293839 -13.621952 1.4351609 -13.401361 -233.62617 0 290600 -233.62619 -233.62619 1.1554289 1.8853814 0.93198221 0.64892299 -233.62619 0 290700 -233.6262 -233.6262 -3.4311468 -4.1287234 -4.7077453 -1.4569718 -233.6262 0 290800 -233.6262 -233.6262 -0.0089149081 -0.0034647086 -0.0108362 -0.012443816 -233.6262 0 290900 -233.6262 -233.6262 -5.7360088e-05 -0.0016085409 0.0011768761 0.00025958448 -233.6262 0 291000 -233.6262 -233.6262 4.7793484e-06 4.6174883e-05 -1.1417239e-05 -2.0419599e-05 -233.6262 0 291100 -233.6262 -233.6262 -2.6041468e-09 -5.4998639e-08 -4.5709477e-08 9.2895676e-08 -233.6262 0 291200 -233.6262 -233.6262 3.6693802e-09 1.7999419e-08 -7.7687277e-09 7.7744958e-10 -233.6262 0 291209 -233.6262 -233.6262 -3.0456944e-09 -1.7937349e-09 9.4673637e-10 -8.2900848e-09 -233.6262 0 Loop time of 10.9865 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.624518973 -233.626197691 -233.626197691 Force two-norm initial, final = 0.67447 2.63595e-11 Force max component initial, final = 0.516112 1.8104e-11 Final line search alpha, max atom move = 1 1.8104e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5922 | 9.5922 | 9.5922 | 0.0 | 87.31 Neigh | 0.4513 | 0.4513 | 0.4513 | 0.0 | 4.11 Comm | 0.28018 | 0.28018 | 0.28018 | 0.0 | 2.55 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0015724 | 0.0015724 | 0.0015724 | 0.0 | 0.01 Other | | 0.6609 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27902 ave 27902 max 27902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27902 Ave neighs/atom = 240.534 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 : 291209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291209 -233.68472 -233.68472 -62.540685 166.85868 -114.18051 -240.30022 -233.68472 0 291300 -233.68636 -233.68636 5.2112213 14.319502 1.1615443 0.15261768 -233.68636 0 291400 -233.6864 -233.6864 0.41190926 0.35540258 0.30901455 0.57131064 -233.6864 0 291500 -233.6864 -233.6864 0.15259682 0.10867924 0.10914494 0.23996627 -233.6864 0 291600 -233.6864 -233.6864 -0.00067659334 -0.0039164674 -0.0011861436 0.003072831 -233.6864 0 291700 -233.6864 -233.6864 -0.00055743125 -0.0016537723 -0.0012621891 0.0012436676 -233.6864 0 291771 -233.6864 -233.6864 2.3389185e-05 0.00013286934 -0.0001378794 7.5177616e-05 -233.6864 0 Loop time of 8.03847 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.684722135 -233.686398114 -233.686398114 Force two-norm initial, final = 0.696652 9.22803e-07 Force max component initial, final = 0.524633 3.01032e-07 Final line search alpha, max atom move = 1 3.01032e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8399 | 6.8399 | 6.8399 | 0.0 | 85.09 Neigh | 0.45138 | 0.45138 | 0.45138 | 0.0 | 5.62 Comm | 0.17981 | 0.17981 | 0.17981 | 0.0 | 2.24 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.01 Other | | 0.5661 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27727 ave 27727 max 27727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27727 Ave neighs/atom = 239.026 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 : 291771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291771 -233.73646 -233.73646 -48.295499 170.5246 -121.31343 -194.09766 -233.73646 0 291800 -233.7376 -233.7376 21.394291 25.385966 20.399311 18.397595 -233.7376 0 291900 -233.73768 -233.73768 -1.5532028 -1.0138176 -0.59933586 -3.0464549 -233.73768 0 292000 -233.73768 -233.73768 -0.28437659 -0.43442182 -0.4832767 0.06456875 -233.73768 0 292100 -233.73768 -233.73768 0.51376493 0.70194349 0.84614241 -0.006791127 -233.73768 0 292200 -233.73768 -233.73768 0.054958498 0.018995729 0.11254942 0.033330343 -233.73768 0 292300 -233.73768 -233.73768 0.006712382 0.0014084175 0.019398692 -0.00066996347 -233.73768 0 292400 -233.73768 -233.73768 0.0002782207 -0.00033416184 0.00056616968 0.00060265427 -233.73768 0 292500 -233.73768 -233.73768 0.00013101792 0.00016303809 0.00016425463 6.5761055e-05 -233.73768 0 292521 -233.73768 -233.73768 -2.3102119e-07 -2.9963963e-05 2.9000291e-05 2.7060832e-07 -233.73768 0 Loop time of 10.5342 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 = -233.736463617 -233.737682719 -233.737682719 Force two-norm initial, final = 0.63188 9.21776e-08 Force max component initial, final = 0.423692 6.5379e-08 Final line search alpha, max atom move = 1 6.5379e-08 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7713 | 8.7713 | 8.7713 | 0.0 | 83.27 Neigh | 0.49821 | 0.49821 | 0.49821 | 0.0 | 4.73 Comm | 0.32466 | 0.32466 | 0.32466 | 0.0 | 3.08 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0014856 | 0.0014856 | 0.0014856 | 0.0 | 0.01 Other | | 0.9382 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27739 ave 27739 max 27739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27739 Ave neighs/atom = 239.129 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292521 -233.77141 -233.77141 -30.627633 159.39434 -122.46507 -128.81217 -233.77141 0 292600 -233.77201 -233.77201 -1.0516971 1.952872 -2.391088 -2.7168755 -233.77201 0 292700 -233.77202 -233.77202 -0.29953846 -0.72686564 1.3163806 -1.4881304 -233.77202 0 292800 -233.77202 -233.77202 0.60906286 1.0622531 0.69243738 0.072498067 -233.77202 0 292900 -233.77202 -233.77202 -0.059276372 0.081042769 0.087066851 -0.34593874 -233.77202 0 293000 -233.77202 -233.77202 -0.068664017 -0.062953992 -0.080551033 -0.062487025 -233.77202 0 293100 -233.77202 -233.77202 -0.078236916 -0.083302812 -0.062242416 -0.08916552 -233.77202 0 293200 -233.77202 -233.77202 -0.0014062927 -0.0019358382 -0.0082457184 0.0059626786 -233.77202 0 293300 -233.77202 -233.77202 -0.00085026573 -0.00079096512 -0.00085426479 -0.00090556728 -233.77202 0 293358 -233.77202 -233.77202 -1.5837698e-05 3.7381487e-06 -3.906383e-05 -1.2187414e-05 -233.77202 0 Loop time of 11.7986 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 = -233.771409541 -233.772020702 -233.772020702 Force two-norm initial, final = 0.526023 9.17739e-08 Force max component initial, final = 0.347895 8.52735e-08 Final line search alpha, max atom move = 1 8.52735e-08 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.39 | 10.39 | 10.39 | 0.0 | 88.06 Neigh | 0.36589 | 0.36589 | 0.36589 | 0.0 | 3.10 Comm | 0.35408 | 0.35408 | 0.35408 | 0.0 | 3.00 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0016711 | 0.0016711 | 0.0016711 | 0.0 | 0.01 Other | | 0.6862 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27729 ave 27729 max 27729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27729 Ave neighs/atom = 239.043 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 : 293358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293358 -233.78191 -233.78191 -9.2540052 131.96883 -118.89154 -40.839304 -233.78191 0 293400 -233.78204 -233.78204 0.90929349 0.56811463 0.466583 1.6931828 -233.78204 0 293500 -233.78205 -233.78205 -0.47354162 -0.70340288 -0.50967243 -0.20754954 -233.78205 0 293600 -233.78205 -233.78205 -0.049384381 -0.087932476 0.051220594 -0.11144126 -233.78205 0 293700 -233.78205 -233.78205 -0.21758105 -0.25199494 -0.014539931 -0.38620826 -233.78205 0 293800 -233.78205 -233.78205 -0.10076554 -0.17352142 -0.018938805 -0.10983639 -233.78205 0 293900 -233.78205 -233.78205 -0.0027402869 0.012230898 -0.0016306809 -0.018821078 -233.78205 0 294000 -233.78205 -233.78205 -0.0004119692 -0.0014415522 -0.00045026938 0.00065591396 -233.78205 0 294100 -233.78205 -233.78205 -0.0002070912 -0.00025225324 -0.00027763277 -9.1387605e-05 -233.78205 0 294200 -233.78205 -233.78205 -7.6297313e-09 3.8177193e-08 -4.9719998e-08 -1.1346389e-08 -233.78205 0 294299 -233.78205 -233.78205 1.6993634e-08 -1.1349614e-08 3.1223939e-08 3.1106578e-08 -233.78205 0 Loop time of 12.7775 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.781910309 -233.782049015 -233.782049015 Force two-norm initial, final = 0.398684 9.98521e-11 Force max component initial, final = 0.288013 6.81573e-11 Final line search alpha, max atom move = 1 6.81573e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.171 | 11.171 | 11.171 | 0.0 | 87.42 Neigh | 0.16431 | 0.16431 | 0.16431 | 0.0 | 1.29 Comm | 0.28949 | 0.28949 | 0.28949 | 0.0 | 2.27 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0018752 | 0.0018752 | 0.0018752 | 0.0 | 0.01 Other | | 1.151 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27723 ave 27723 max 27723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27723 Ave neighs/atom = 238.991 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294299 -233.76241 -233.76241 20.100014 95.682812 -110.06161 74.678836 -233.76241 0 294300 -233.76246 -233.76246 -20.968212 -3.8624889 -27.609888 -31.432258 -233.76246 0 294400 -233.76263 -233.76263 1.3851686 1.114234 1.9607644 1.0805074 -233.76263 0 294500 -233.76263 -233.76263 -1.0948862 -0.95881337 -1.470743 -0.8551024 -233.76263 0 294600 -233.76263 -233.76263 -0.79713345 -1.2354559 0.061447647 -1.2173921 -233.76263 0 294700 -233.76263 -233.76263 -0.4431169 -0.37621901 -0.59451467 -0.35861704 -233.76263 0 294800 -233.76263 -233.76263 -0.043301779 -0.1097445 -0.039867638 0.0197068 -233.76263 0 294852 -233.76263 -233.76263 0.00043439366 -0.00092795837 0.00055902305 0.0016721163 -233.76263 0 Loop time of 7.66602 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.762410439 -233.762632305 -233.762632305 Force two-norm initial, final = 0.360228 5.35369e-06 Force max component initial, final = 0.240197 3.64907e-06 Final line search alpha, max atom move = 1 3.64907e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8488 | 6.8488 | 6.8488 | 0.0 | 89.34 Neigh | 0.17725 | 0.17725 | 0.17725 | 0.0 | 2.31 Comm | 0.16778 | 0.16778 | 0.16778 | 0.0 | 2.19 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.01 Other | | 0.4708 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27721 ave 27721 max 27721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27721 Ave neighs/atom = 238.974 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 : 294852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294852 -233.71138 -233.71138 51.409453 48.717564 -93.870587 199.38138 -233.71138 0 294900 -233.71249 -233.71249 4.3355483 8.2787871 4.8851291 -0.15727129 -233.71249 0 295000 -233.71254 -233.71254 0.0044874076 0.51199003 -0.35655361 -0.14197419 -233.71254 0 295100 -233.71254 -233.71254 0.044275524 -0.35363342 0.12166059 0.3647994 -233.71254 0 295200 -233.71254 -233.71254 -0.022221237 0.023495125 -0.062904124 -0.027254714 -233.71254 0 295300 -233.71254 -233.71254 -0.000109667 0.0046833982 -0.0020072305 -0.0030051687 -233.71254 0 295400 -233.71254 -233.71254 -0.0069400738 0.0029582357 -0.014724849 -0.0090536076 -233.71254 0 295426 -233.71254 -233.71254 0.00031220319 -0.00011844956 0.00018461224 0.00087044689 -233.71254 0 Loop time of 8.09838 on 1 procs for 574 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 = -233.711384191 -233.712536518 -233.712536518 Force two-norm initial, final = 0.50422 2.37502e-06 Force max component initial, final = 0.435148 1.89956e-06 Final line search alpha, max atom move = 1 1.89956e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9829 | 6.9829 | 6.9829 | 0.0 | 86.23 Neigh | 0.37881 | 0.37881 | 0.37881 | 0.0 | 4.68 Comm | 0.24069 | 0.24069 | 0.24069 | 0.0 | 2.97 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.01 Other | | 0.4946 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27695 ave 27695 max 27695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27695 Ave neighs/atom = 238.75 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 : 295426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295426 -233.6319 -233.6319 78.23248 -0.89359892 -76.85057 312.44161 -233.6319 0 295500 -233.63457 -233.63457 -0.89252056 -0.51187035 -1.6391611 -0.52653028 -233.63457 0 295600 -233.63463 -233.63463 0.38061541 1.0334295 -0.1974904 0.30590716 -233.63463 0 295700 -233.63463 -233.63463 -0.24187143 -0.075723479 -0.29512223 -0.35476858 -233.63463 0 295800 -233.63463 -233.63463 -0.058438888 -0.1780526 -0.1472326 0.14996853 -233.63463 0 295900 -233.63463 -233.63463 0.016193745 0.060424182 -0.022587676 0.010744729 -233.63463 0 296000 -233.63463 -233.63463 -0.0041683636 -0.049718896 0.035818643 0.0013951619 -233.63463 0 296100 -233.63463 -233.63463 -0.0005240196 0.0057939977 -0.011744851 0.0043787946 -233.63463 0 296200 -233.63463 -233.63463 0.00034053701 -0.0034353327 0.0062739374 -0.0018169937 -233.63463 0 296300 -233.63463 -233.63463 -0.00016550543 0.001017535 -0.0020198272 0.00050577586 -233.63463 0 296322 -233.63463 -233.63463 -0.00084242889 -0.0008067239 -0.001537457 -0.00018310572 -233.63463 0 Loop time of 12.5522 on 1 procs for 896 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.631898476 -233.634629175 -233.634629175 Force two-norm initial, final = 0.7223 5.07408e-06 Force max component initial, final = 0.681987 3.35685e-06 Final line search alpha, max atom move = 1 3.35685e-06 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 86.43 Neigh | 0.36924 | 0.36924 | 0.36924 | 0.0 | 2.94 Comm | 0.27131 | 0.27131 | 0.27131 | 0.0 | 2.16 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.02228 | 0.02228 | 0.02228 | 0.0 | 0.18 Other | | 1.04 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27672 ave 27672 max 27672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27672 Ave neighs/atom = 238.552 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 : 296322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296322 -233.53082 -233.53082 101.93267 -46.093483 -58.09562 409.98711 -233.53082 0 296400 -233.53524 -233.53524 -13.171119 -17.244449 -1.9494083 -20.3195 -233.53524 0 296500 -233.53531 -233.53531 0.063370679 2.1334761 -0.041265233 -1.9020988 -233.53531 0 296600 -233.53531 -233.53531 -0.10971939 -0.82795968 0.77401232 -0.2752108 -233.53531 0 296700 -233.53531 -233.53531 -0.59276342 -0.081222656 0.094416499 -1.7914841 -233.53531 0 296800 -233.53531 -233.53531 -0.029155173 -0.064989736 -0.040654152 0.01817837 -233.53531 0 296891 -233.53531 -233.53531 0.00023674979 0.0014168364 0.00074704597 -0.001453633 -233.53531 0 Loop time of 8.29545 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.530820631 -233.535307901 -233.535307901 Force two-norm initial, final = 0.935397 4.83547e-06 Force max component initial, final = 0.895086 3.17304e-06 Final line search alpha, max atom move = 1 3.17304e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1347 | 7.1347 | 7.1347 | 0.0 | 86.01 Neigh | 0.58197 | 0.58197 | 0.58197 | 0.0 | 7.02 Comm | 0.17336 | 0.17336 | 0.17336 | 0.0 | 2.09 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.01 Other | | 0.4041 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 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 : 296891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296891 -233.41683 -233.41683 117.6009 -85.272701 -41.543034 479.61843 -233.41683 0 296900 -233.42124 -233.42124 -170.55057 -228.16121 3.8941676 -287.38467 -233.42124 0 297000 -233.42265 -233.42265 -11.881538 -3.2700831 -24.878759 -7.4957711 -233.42265 0 297100 -233.42269 -233.42269 -0.24806868 -2.4194136 0.72628503 0.9489225 -233.42269 0 297200 -233.42269 -233.42269 -0.088977706 -0.070916322 -0.1396702 -0.056346596 -233.42269 0 297300 -233.42269 -233.42269 0.0053445985 0.098080193 -0.13384402 0.051797625 -233.42269 0 297365 -233.42269 -233.42269 5.839751e-05 0.00010977172 2.4978638e-05 4.0442173e-05 -233.42269 0 Loop time of 7.11703 on 1 procs for 474 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.416828294 -233.422692756 -233.422692756 Force two-norm initial, final = 1.09668 1.25259e-05 Force max component initial, final = 1.04738 2.62354e-06 Final line search alpha, max atom move = 1 2.62354e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8323 | 5.8323 | 5.8323 | 0.0 | 81.95 Neigh | 0.67076 | 0.67076 | 0.67076 | 0.0 | 9.42 Comm | 0.14947 | 0.14947 | 0.14947 | 0.0 | 2.10 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.00 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.01 Other | | 0.4634 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297365 -233.29842 -233.29842 122.94168 -114.54081 -29.285324 512.65117 -233.29842 0 297400 -233.30447 -233.30447 -3.1168347 20.81063 -41.154462 10.993329 -233.30447 0 297500 -233.30491 -233.30491 1.4071014 3.2842163 0.44038815 0.49669971 -233.30491 0 297600 -233.30492 -233.30492 -1.4218083 -1.3472734 -3.4290728 0.51092125 -233.30492 0 297700 -233.30492 -233.30492 -0.09430251 -0.0038661083 0.3420763 -0.62111772 -233.30492 0 297800 -233.30493 -233.30493 0.1278344 0.17949111 0.047083825 0.15692827 -233.30493 0 297900 -233.30493 -233.30493 -0.055890242 -0.093017082 0.02060054 -0.095254184 -233.30493 0 298000 -233.30493 -233.30493 -0.071048823 -0.083086862 -0.074228722 -0.055830886 -233.30493 0 298100 -233.30493 -233.30493 -0.0033001742 -0.021643477 0.020731757 -0.0089888018 -233.30493 0 298200 -233.30493 -233.30493 0.0040966219 0.002023117 0.0087658591 0.0015008896 -233.30493 0 298300 -233.30493 -233.30493 0.0017966647 0.0031953437 -0.0041193826 0.0063140331 -233.30493 0 298400 -233.30493 -233.30493 -1.6613524e-05 -7.7155784e-05 2.4539485e-06 2.4861262e-05 -233.30493 0 298409 -233.30493 -233.30493 -0.00014483015 -2.0913943e-05 -0.00038062899 -3.2947503e-05 -233.30493 0 Loop time of 14.701 on 1 procs for 1044 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.298417694 -233.304925203 -233.304925203 Force two-norm initial, final = 1.17937 8.43142e-07 Force max component initial, final = 1.11986 8.31712e-07 Final line search alpha, max atom move = 1 8.31712e-07 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.541 | 12.541 | 12.541 | 0.0 | 85.31 Neigh | 0.50001 | 0.50001 | 0.50001 | 0.0 | 3.40 Comm | 0.5468 | 0.5468 | 0.5468 | 0.0 | 3.72 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.0021346 | 0.0021346 | 0.0021346 | 0.0 | 0.01 Other | | 1.111 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298409 -233.18251 -233.18251 122.4356 -130.35509 -17.274765 514.93665 -233.18251 0 298500 -233.18888 -233.18888 3.9677491 -0.63130604 -16.048406 28.582959 -233.18888 0 298600 -233.18893 -233.18893 0.54360508 -0.66139497 -1.3895828 3.681793 -233.18893 0 298700 -233.18893 -233.18893 0.014489993 0.053525129 0.31891329 -0.32896844 -233.18893 0 298800 -233.18893 -233.18893 0.003741823 -0.01943361 0.0026793475 0.027979731 -233.18893 0 298900 -233.18893 -233.18893 0.0032149478 0.0033402941 0.0039778715 0.0023266777 -233.18893 0 299000 -233.18893 -233.18893 6.3009613e-05 4.2310069e-05 6.6803981e-05 7.991479e-05 -233.18893 0 299100 -233.18893 -233.18893 8.6123093e-07 -1.0574945e-06 7.0084517e-06 -3.3672644e-06 -233.18893 0 299200 -233.18893 -233.18893 -9.9285019e-08 1.1574079e-07 -2.4023892e-07 -1.7335693e-07 -233.18893 0 299252 -233.18893 -233.18893 -1.4308247e-09 -2.4406824e-09 -8.2199803e-10 -1.0297937e-09 -233.18893 0 Loop time of 11.9095 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 = -233.182513307 -233.188934174 -233.188934174 Force two-norm initial, final = 1.19069 1.05935e-11 Force max component initial, final = 1.12525 5.33648e-12 Final line search alpha, max atom move = 1 5.33648e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.139 | 10.139 | 10.139 | 0.0 | 85.14 Neigh | 0.50438 | 0.50438 | 0.50438 | 0.0 | 4.24 Comm | 0.42832 | 0.42832 | 0.42832 | 0.0 | 3.60 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.0017593 | 0.0017593 | 0.0017593 | 0.0 | 0.01 Other | | 0.8352 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 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 : 299252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299252 -233.07447 -233.07447 118.12231 -129.50969 -7.8318992 491.70853 -233.07447 0 299300 -233.07993 -233.07993 -4.6232068 -2.2094882 -13.668713 2.0085804 -233.07993 0 299400 -233.08022 -233.08022 0.12836771 2.3777772 -0.44935663 -1.5433174 -233.08022 0 299500 -233.08022 -233.08022 -0.27268204 -0.37377054 -0.3519554 -0.092320167 -233.08022 0 299600 -233.08022 -233.08022 -0.42414814 -0.28906327 -0.3337438 -0.64963734 -233.08022 0 299700 -233.08022 -233.08022 -0.16319514 -0.22612898 0.028873263 -0.29232969 -233.08022 0 299800 -233.08022 -233.08022 -0.00020055078 -0.002080586 -0.00047446843 0.0019534021 -233.08022 0 299900 -233.08022 -233.08022 0.013875486 0.018328632 0.0062543226 0.017043503 -233.08022 0 299906 -233.08022 -233.08022 0.00099523834 0.0026384223 -0.0032300708 0.0035773635 -233.08022 0 Loop time of 9.36098 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.074465418 -233.080219566 -233.080219566 Force two-norm initial, final = 1.13899 1.27038e-05 Force max component initial, final = 1.07487 7.81923e-06 Final line search alpha, max atom move = 1 7.81923e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8976 | 7.8976 | 7.8976 | 0.0 | 84.37 Neigh | 0.52076 | 0.52076 | 0.52076 | 0.0 | 5.56 Comm | 0.27966 | 0.27966 | 0.27966 | 0.0 | 2.99 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.021712 | 0.021712 | 0.021712 | 0.0 | 0.23 Other | | 0.641 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299906 -232.97799 -232.97799 106.4882 -124.1043 -2.7911936 446.3601 -232.97799 0 300000 -232.98261 -232.98261 -11.988269 -10.652957 -10.092398 -15.219453 -232.98261 0 300100 -232.98264 -232.98264 -0.11520259 0.52546409 0.14438906 -1.0154609 -232.98264 0 300200 -232.98264 -232.98264 0.071665036 0.68246708 -0.42217163 -0.045300348 -232.98264 0 300300 -232.98264 -232.98264 -0.0010230452 0.0063782173 -0.0068700379 -0.002577315 -232.98264 0 300400 -232.98264 -232.98264 -1.870171e-05 -9.458956e-05 6.8696642e-05 -3.0212213e-05 -232.98264 0 300500 -232.98264 -232.98264 -1.34067e-06 -7.739491e-08 -4.7044178e-06 7.5980285e-07 -232.98264 0 300526 -232.98264 -232.98264 -2.4060205e-07 -2.9108913e-07 -2.2276751e-07 -2.079495e-07 -232.98264 0 Loop time of 9.09292 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.977993073 -232.98263741 -232.98263741 Force two-norm initial, final = 1.03741 1.24201e-09 Force max component initial, final = 0.976093 6.36862e-10 Final line search alpha, max atom move = 1 6.36862e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5838 | 7.5838 | 7.5838 | 0.0 | 83.40 Neigh | 0.75836 | 0.75836 | 0.75836 | 0.0 | 8.34 Comm | 0.16978 | 0.16978 | 0.16978 | 0.0 | 1.87 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.01 Other | | 0.5795 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27639 ave 27639 max 27639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27639 Ave neighs/atom = 238.267 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300526 -232.89519 -232.89519 94.441916 -106.96898 1.0565383 389.23819 -232.89519 0 300600 -232.8986 -232.8986 9.9164121 2.0480724 16.200066 11.501098 -232.8986 0 300700 -232.89866 -232.89866 -0.85264896 -3.1555744 0.3492764 0.2483511 -232.89866 0 300800 -232.89867 -232.89867 2.2871705 0.6912819 1.8993712 4.2708584 -232.89867 0 300900 -232.89867 -232.89867 0.58710303 0.57183022 0.44019619 0.74928269 -232.89867 0 301000 -232.89867 -232.89867 0.11406624 0.56522339 0.17149519 -0.39451986 -232.89867 0 301100 -232.89867 -232.89867 -0.0090742444 -0.013956702 0.0057419219 -0.019007953 -232.89867 0 301200 -232.89867 -232.89867 0.0045870664 0.00039419443 0.0070210108 0.0063459939 -232.89867 0 301300 -232.89867 -232.89867 0.00083095824 0.0023294253 -0.00026551359 0.00042896305 -232.89867 0 301400 -232.89867 -232.89867 5.342892e-06 7.7599564e-06 7.5411857e-06 7.275338e-07 -232.89867 0 301500 -232.89867 -232.89867 4.0054576e-08 5.2750757e-08 4.2040543e-08 2.5372427e-08 -232.89867 0 301600 -232.89867 -232.89867 -6.4624966e-11 4.172511e-10 -2.1712285e-10 -3.9400314e-10 -232.89867 0 301614 -232.89867 -232.89867 2.1478694e-10 3.4892823e-10 -3.78699e-11 3.3330248e-10 -232.89867 0 Loop time of 15.2731 on 1 procs for 1088 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.895185672 -232.898668356 -232.898668356 Force two-norm initial, final = 0.90371 2.26456e-12 Force max component initial, final = 0.851455 7.63603e-13 Final line search alpha, max atom move = 1 7.63603e-13 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.23 | 13.23 | 13.23 | 0.0 | 86.62 Neigh | 0.67786 | 0.67786 | 0.67786 | 0.0 | 4.44 Comm | 0.42747 | 0.42747 | 0.42747 | 0.0 | 2.80 Output | 0.020854 | 0.020854 | 0.020854 | 0.0 | 0.14 Modify | 0.022606 | 0.022606 | 0.022606 | 0.0 | 0.15 Other | | 0.8943 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27737 ave 27737 max 27737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27737 Ave neighs/atom = 239.112 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 : 301614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301614 -232.82775 -232.82775 76.600062 -93.4553 2.3876473 320.86784 -232.82775 0 301700 -232.83009 -232.83009 -0.4017119 2.525227 -1.398186 -2.3321767 -232.83009 0 301800 -232.8301 -232.8301 -0.088070044 -0.27955575 -0.15227951 0.16762513 -232.8301 0 301900 -232.8301 -232.8301 0.27348276 0.27368066 0.3000096 0.24675802 -232.8301 0 302000 -232.8301 -232.8301 0.0055455373 0.0016107371 0.0033004836 0.011725391 -232.8301 0 302100 -232.8301 -232.8301 2.027347e-05 3.286676e-05 1.0318615e-05 1.7635035e-05 -232.8301 0 302200 -232.8301 -232.8301 -2.9266901e-08 -4.9047828e-08 -5.3711317e-09 -3.3381744e-08 -232.8301 0 302300 -232.8301 -232.8301 4.1644516e-09 7.6708048e-09 7.1278139e-09 -2.305264e-09 -232.8301 0 302327 -232.8301 -232.8301 2.7059613e-09 -3.3478707e-10 9.0956384e-09 -6.4296745e-10 -232.8301 0 Loop time of 9.8896 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.827750071 -232.830095615 -232.830095615 Force two-norm initial, final = 0.747886 2.02194e-11 Force max component initial, final = 0.702101 1.99061e-11 Final line search alpha, max atom move = 1 1.99061e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6313 | 8.6313 | 8.6313 | 0.0 | 87.28 Neigh | 0.26894 | 0.26894 | 0.26894 | 0.0 | 2.72 Comm | 0.33694 | 0.33694 | 0.33694 | 0.0 | 3.41 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0014648 | 0.0014648 | 0.0014648 | 0.0 | 0.01 Other | | 0.6507 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27724 ave 27724 max 27724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27724 Ave neighs/atom = 239 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302327 -232.77659 -232.77659 59.972629 -70.311695 3.0205791 247.209 -232.77659 0 302400 -232.77795 -232.77795 -6.8364515 -23.628943 -0.44788019 3.5674685 -232.77795 0 302500 -232.77798 -232.77798 0.50281282 -0.85150499 1.3513908 1.0085527 -232.77798 0 302600 -232.77798 -232.77798 0.14538976 0.80274959 0.079471584 -0.4460519 -232.77798 0 302700 -232.77798 -232.77798 0.72307451 0.56491641 0.72545398 0.87885316 -232.77798 0 302800 -232.77798 -232.77798 0.10227617 -0.0098770839 0.11973365 0.19697193 -232.77798 0 302900 -232.77798 -232.77798 0.022028635 0.015337962 0.012326348 0.038421595 -232.77798 0 303000 -232.77798 -232.77798 0.0011067957 0.001809581 0.0013049675 0.00020583872 -232.77798 0 303100 -232.77798 -232.77798 0.00010534109 -0.00013285359 0.0001790547 0.00026982215 -232.77798 0 303199 -232.77798 -232.77798 1.113156e-08 1.5600862e-08 2.2179065e-08 -4.3852479e-09 -232.77798 0 Loop time of 12.1609 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 = -232.776587648 -232.77798001 -232.77798001 Force two-norm initial, final = 0.575015 7.64602e-11 Force max component initial, final = 0.541057 4.85499e-11 Final line search alpha, max atom move = 1 4.85499e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.941 | 10.941 | 10.941 | 0.0 | 89.97 Neigh | 0.43038 | 0.43038 | 0.43038 | 0.0 | 3.54 Comm | 0.21266 | 0.21266 | 0.21266 | 0.0 | 1.75 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0017886 | 0.0017886 | 0.0017886 | 0.0 | 0.01 Other | | 0.5745 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27664 ave 27664 max 27664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27664 Ave neighs/atom = 238.483 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 : 303199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303199 -232.7423 -232.7423 39.941917 -50.476599 6.2493965 164.05295 -232.7423 0 303200 -232.74234 -232.74234 -25.87565 -34.959349 -18.968683 -23.698919 -232.74234 0 303300 -232.74292 -232.74292 0.074739979 1.7440678 -1.3609326 -0.15891522 -232.74292 0 303400 -232.74293 -232.74293 0.14287015 -0.27243176 0.22800981 0.47303241 -232.74293 0 303500 -232.74293 -232.74293 0.36558557 -0.46169074 0.82390239 0.73454505 -232.74293 0 303600 -232.74293 -232.74293 -0.94310965 -1.1076852 -0.61977788 -1.1018658 -232.74293 0 303700 -232.74293 -232.74293 0.064070881 -0.10359794 0.12838522 0.16742537 -232.74293 0 303800 -232.74293 -232.74293 -0.32768793 -0.42324579 -0.48432486 -0.075493132 -232.74293 0 303900 -232.74293 -232.74293 -0.069245097 -0.17929225 -0.028789766 0.00034672518 -232.74293 0 304000 -232.74293 -232.74293 0.0044947385 -0.005110546 0.020544351 -0.0019495899 -232.74293 0 304100 -232.74293 -232.74293 0.0011368144 0.0011544415 0.0017781932 0.0004778084 -232.74293 0 304200 -232.74293 -232.74293 0.00090675675 0.00039915709 0.002189369 0.00013174418 -232.74293 0 304230 -232.74293 -232.74293 9.1477691e-05 8.6194975e-05 0.00014305519 4.5182905e-05 -232.74293 0 Loop time of 14.0873 on 1 procs for 1031 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.742295562 -232.74292873 -232.74292873 Force two-norm initial, final = 0.384436 5.26463e-07 Force max component initial, final = 0.359128 3.13192e-07 Final line search alpha, max atom move = 1 3.13192e-07 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.573 | 12.573 | 12.573 | 0.0 | 89.25 Neigh | 0.2752 | 0.2752 | 0.2752 | 0.0 | 1.95 Comm | 0.25501 | 0.25501 | 0.25501 | 0.0 | 1.81 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0020497 | 0.0020497 | 0.0020497 | 0.0 | 0.01 Other | | 0.9819 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27644 ave 27644 max 27644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27644 Ave neighs/atom = 238.31 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 : 304230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304230 -232.72499 -232.72499 23.195263 -23.499882 2.5261951 90.559477 -232.72499 0 304300 -232.72518 -232.72518 1.080695 0.86926284 1.8554735 0.5173487 -232.72518 0 304400 -232.72518 -232.72518 -0.49652926 -0.34886751 -1.0391006 -0.1016197 -232.72518 0 304500 -232.72518 -232.72518 -0.079894725 0.32472334 0.13674038 -0.7011479 -232.72518 0 304600 -232.72518 -232.72518 0.0083842707 0.036468454 -0.033832025 0.022516383 -232.72518 0 304700 -232.72518 -232.72518 0.12326756 0.077194832 0.18348674 0.10912112 -232.72518 0 304800 -232.72518 -232.72518 0.045712992 0.13971407 0.085370489 -0.087945583 -232.72518 0 304900 -232.72518 -232.72518 -0.073415762 -0.099366633 -0.062180376 -0.058700276 -232.72518 0 305000 -232.72518 -232.72518 0.00077451513 0.0022839699 0.0015713036 -0.001531728 -232.72518 0 305100 -232.72518 -232.72518 0.0058321652 -0.0039495687 0.0046917082 0.016754356 -232.72518 0 305200 -232.72518 -232.72518 -0.0077088935 -0.0068835985 -0.012606826 -0.0036362559 -232.72518 0 305300 -232.72518 -232.72518 0.0036152421 0.0025674173 0.0035288014 0.0047495077 -232.72518 0 305400 -232.72518 -232.72518 -1.0255718e-07 3.8668344e-06 -3.6233291e-06 -5.511769e-07 -232.72518 0 305500 -232.72518 -232.72518 1.1417975e-08 8.0765859e-09 2.0833145e-08 5.3441928e-09 -232.72518 0 305580 -232.72518 -232.72518 -1.657932e-09 -1.4541738e-09 -1.9152203e-09 -1.6044018e-09 -232.72518 0 Loop time of 18.2595 on 1 procs for 1350 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.724993854 -232.725178879 -232.725178879 Force two-norm initial, final = 0.209133 6.7496e-12 Force max component initial, final = 0.19827 4.19342e-12 Final line search alpha, max atom move = 1 4.19342e-12 Iterations, force evaluations = 1350 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.473 | 16.473 | 16.473 | 0.0 | 90.21 Neigh | 0.21932 | 0.21932 | 0.21932 | 0.0 | 1.20 Comm | 0.39849 | 0.39849 | 0.39849 | 0.0 | 2.18 Output | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.00 Modify | 0.023095 | 0.023095 | 0.023095 | 0.0 | 0.13 Other | | 1.145 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27656 ave 27656 max 27656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27656 Ave neighs/atom = 238.414 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 : 305580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305580 -232.72489 -232.72489 1.2017429 1.9321441 -1.2199364 2.8930212 -232.72489 0 305600 -232.7249 -232.7249 1.5843869 0.088729153 -1.7523865 6.4168181 -232.7249 0 305700 -232.7249 -232.7249 0.65341471 1.853913 1.0425073 -0.93617621 -232.7249 0 305800 -232.7249 -232.7249 0.00055254678 0.0057937151 0.0062157651 -0.01035184 -232.7249 0 305900 -232.7249 -232.7249 0.0086756791 0.0064480525 0.0084072844 0.011171701 -232.7249 0 305979 -232.7249 -232.7249 -9.8434848e-06 -0.00022375169 8.7134225e-05 0.00010708701 -232.7249 0 Loop time of 5.3572 on 1 procs for 399 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.72488885 -232.724899728 -232.724899728 Force two-norm initial, final = 0.0133572 1.67814e-06 Force max component initial, final = 0.00633445 4.89919e-07 Final line search alpha, max atom move = 1 4.89919e-07 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8409 | 4.8409 | 4.8409 | 0.0 | 90.36 Neigh | 0.043936 | 0.043936 | 0.043936 | 0.0 | 0.82 Comm | 0.19703 | 0.19703 | 0.19703 | 0.0 | 3.68 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.02 Other | | 0.2744 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 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 : 305979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305979 -232.74192 -232.74192 -17.039095 26.489033 -0.92014502 -76.686172 -232.74192 0 306000 -232.74205 -232.74205 -0.75575706 -3.5187136 -0.7380095 1.9894519 -232.74205 0 306100 -232.74207 -232.74207 -0.6694899 1.1185506 -2.0228271 -1.1041933 -232.74207 0 306200 -232.74207 -232.74207 0.46818901 0.13935553 0.99306329 0.27214821 -232.74207 0 306300 -232.74207 -232.74207 0.079176278 0.16489882 0.12774814 -0.055118119 -232.74207 0 306400 -232.74207 -232.74207 -0.039800124 -0.24233547 -0.13980709 0.26274219 -232.74207 0 306500 -232.74207 -232.74207 -0.012650325 -0.017144784 0.00071602012 -0.021522211 -232.74207 0 306600 -232.74207 -232.74207 0.015522676 0.010828879 0.014965376 0.020773773 -232.74207 0 306619 -232.74207 -232.74207 0.00083992341 -0.0045536785 0.0016032005 0.0054702483 -232.74207 0 Loop time of 8.80967 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 = -232.741917026 -232.742071206 -232.742071206 Force two-norm initial, final = 0.181922 2.25299e-05 Force max component initial, final = 0.16791 1.19777e-05 Final line search alpha, max atom move = 1 1.19777e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.805 | 7.805 | 7.805 | 0.0 | 88.60 Neigh | 0.26856 | 0.26856 | 0.26856 | 0.0 | 3.05 Comm | 0.27888 | 0.27888 | 0.27888 | 0.0 | 3.17 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.01 Other | | 0.4557 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 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 : 306619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306619 -232.77589 -232.77589 -39.773229 46.649318 -5.8357305 -160.13327 -232.77589 0 306700 -232.77649 -232.77649 -5.5938803 -8.2270285 -9.4800256 0.92541323 -232.77649 0 306800 -232.7765 -232.7765 -0.55808923 -0.86489872 -0.12725813 -0.68211083 -232.7765 0 306900 -232.7765 -232.7765 -0.14459987 -0.09979607 -0.31632706 -0.017676489 -232.7765 0 307000 -232.7765 -232.7765 0.003524692 -0.0071340227 -0.012429854 0.030137953 -232.7765 0 307100 -232.7765 -232.7765 -0.0025741576 -0.016485479 0.0097203998 -0.00095739318 -232.7765 0 307200 -232.7765 -232.7765 -0.00055661308 -0.00035792937 -0.00070113342 -0.00061077645 -232.7765 0 307248 -232.7765 -232.7765 5.9557924e-06 4.4257354e-05 -9.9700685e-05 7.3310709e-05 -232.7765 0 Loop time of 8.6307 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.775887486 -232.776498948 -232.776498948 Force two-norm initial, final = 0.373314 3.06053e-07 Force max component initial, final = 0.350603 2.18267e-07 Final line search alpha, max atom move = 1 2.18267e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.625 | 7.625 | 7.625 | 0.0 | 88.35 Neigh | 0.25657 | 0.25657 | 0.25657 | 0.0 | 2.97 Comm | 0.27816 | 0.27816 | 0.27816 | 0.0 | 3.22 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.001245 | 0.001245 | 0.001245 | 0.0 | 0.01 Other | | 0.4694 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 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 : 307248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307248 -232.82669 -232.82669 -55.934329 66.734264 -2.9688981 -231.56835 -232.82669 0 307300 -232.82792 -232.82792 11.570718 9.3611715 17.320133 8.0308498 -232.82792 0 307400 -232.82798 -232.82798 -1.1691132 2.3167075 -1.6968174 -4.1272297 -232.82798 0 307500 -232.82799 -232.82799 -0.43822004 -0.26061423 -1.2100707 0.15602484 -232.82799 0 307600 -232.82799 -232.82799 0.4208458 0.95285061 0.48615613 -0.17646933 -232.82799 0 307700 -232.82799 -232.82799 0.0076441606 -0.0027851187 0.0030739307 0.02264367 -232.82799 0 307800 -232.82799 -232.82799 0.0016082716 -0.00255007 0.011066156 -0.003691271 -232.82799 0 307900 -232.82799 -232.82799 0.00028224033 0.0013308095 -0.00017423454 -0.00030985395 -232.82799 0 308000 -232.82799 -232.82799 2.8245937e-06 1.9592915e-06 3.5666721e-06 2.9478175e-06 -232.82799 0 308100 -232.82799 -232.82799 -2.2538863e-08 -2.5861841e-08 -1.0312353e-07 6.1368785e-08 -232.82799 0 308189 -232.82799 -232.82799 -4.3883348e-09 -2.997994e-09 -8.6455423e-09 -1.5214682e-09 -232.82799 0 Loop time of 13.3431 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.826691234 -232.827989212 -232.827989212 Force two-norm initial, final = 0.53934 2.16859e-11 Force max component initial, final = 0.506938 1.89237e-11 Final line search alpha, max atom move = 1 1.89237e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.448 | 11.448 | 11.448 | 0.0 | 85.80 Neigh | 0.72789 | 0.72789 | 0.72789 | 0.0 | 5.46 Comm | 0.22018 | 0.22018 | 0.22018 | 0.0 | 1.65 Output | 0.020792 | 0.020792 | 0.020792 | 0.0 | 0.16 Modify | 0.022287 | 0.022287 | 0.022287 | 0.0 | 0.17 Other | | 0.9041 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27713 ave 27713 max 27713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27713 Ave neighs/atom = 238.905 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308189 -232.89374 -232.89374 -74.384687 85.696448 -2.7194284 -306.13108 -232.89374 0 308200 -232.89555 -232.89555 -6.3198505 11.578491 14.743048 -45.281091 -232.89555 0 308300 -232.89597 -232.89597 -3.3721466 -12.110746 -10.608454 12.60276 -232.89597 0 308400 -232.89598 -232.89598 -0.12475333 -0.85034117 0.023418957 0.45266222 -232.89598 0 308500 -232.89598 -232.89598 -0.45852568 -0.91783605 -0.21930752 -0.23843347 -232.89598 0 308600 -232.89598 -232.89598 -0.0040991362 0.31127033 -0.084243389 -0.23932435 -232.89598 0 308700 -232.89598 -232.89598 0.051748003 0.075343482 0.030873717 0.049026811 -232.89598 0 308800 -232.89598 -232.89598 8.2568445e-05 2.1126538e-05 1.1729716e-06 0.00022540583 -232.89598 0 308900 -232.89598 -232.89598 2.1418806e-05 2.1357974e-05 2.1364889e-05 2.1533554e-05 -232.89598 0 309000 -232.89598 -232.89598 1.5581163e-08 1.5929125e-08 2.0555049e-08 1.0259314e-08 -232.89598 0 309100 -232.89598 -232.89598 -6.3212909e-10 -2.0583265e-09 1.1354847e-09 -9.7354547e-10 -232.89598 0 309184 -232.89598 -232.89598 3.1478517e-09 2.1081708e-09 1.0833e-09 6.2520845e-09 -232.89598 0 Loop time of 13.7141 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.893740881 -232.895984835 -232.895984835 Force two-norm initial, final = 0.710938 1.64575e-11 Force max component initial, final = 0.670041 1.36849e-11 Final line search alpha, max atom move = 1 1.36849e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.038 | 12.038 | 12.038 | 0.0 | 87.78 Neigh | 0.34284 | 0.34284 | 0.34284 | 0.0 | 2.50 Comm | 0.59036 | 0.59036 | 0.59036 | 0.0 | 4.30 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0020399 | 0.0020399 | 0.0020399 | 0.0 | 0.01 Other | | 0.74 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27745 ave 27745 max 27745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27745 Ave neighs/atom = 239.181 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 : 309184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309184 -232.9762 -232.9762 -90.452482 97.062218 -3.6535658 -364.7661 -232.9762 0 309200 -232.97896 -232.97896 17.57871 89.369922 -52.48113 15.847337 -232.97896 0 309300 -232.97944 -232.97944 2.2211531 6.1935391 -9.1696777 9.6395979 -232.97944 0 309400 -232.9795 -232.9795 1.4479492 -0.50700966 0.16036216 4.690495 -232.9795 0 309500 -232.9795 -232.9795 1.15619 0.44366017 1.244927 1.779983 -232.9795 0 309600 -232.9795 -232.9795 -0.060065381 -0.22734684 -0.14004318 0.18719388 -232.9795 0 309700 -232.9795 -232.9795 -0.00083254042 -0.021559092 0.0227439 -0.0036824287 -232.9795 0 309800 -232.9795 -232.9795 0.0049006229 0.0031979713 0.0043588081 0.0071450892 -232.9795 0 309900 -232.9795 -232.9795 0.00041254795 0.000388925 0.00044007362 0.00040864522 -232.9795 0 310000 -232.9795 -232.9795 2.8460294e-08 2.3111972e-08 2.4676857e-08 3.7592053e-08 -232.9795 0 310082 -232.9795 -232.9795 3.513544e-10 -2.0108392e-09 1.4412895e-09 1.6236129e-09 -232.9795 0 Loop time of 12.9055 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.976198624 -232.979501709 -232.979501709 Force two-norm initial, final = 0.844716 8.13442e-12 Force max component initial, final = 0.798177 4.39821e-12 Final line search alpha, max atom move = 1 4.39821e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.747 | 10.747 | 10.747 | 0.0 | 83.27 Neigh | 0.83561 | 0.83561 | 0.83561 | 0.0 | 6.47 Comm | 0.35029 | 0.35029 | 0.35029 | 0.0 | 2.71 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.0018783 | 0.0018783 | 0.0018783 | 0.0 | 0.01 Other | | 0.9708 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 Neighbor list builds = 160 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 : 310082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310082 -233.07243 -233.07243 -102.54601 108.73426 0.30338559 -416.67566 -233.07243 0 310100 -233.07619 -233.07619 -16.780473 -1.5079855 -19.011315 -29.822119 -233.07619 0 310200 -233.07682 -233.07682 2.7791775 1.4842205 1.8013265 5.0519856 -233.07682 0 310300 -233.07684 -233.07684 0.25584003 0.3319926 0.20373353 0.23179397 -233.07684 0 310400 -233.07684 -233.07684 -0.2395849 0.18885744 0.2282853 -1.1358975 -233.07684 0 310500 -233.07684 -233.07684 6.6924917e-05 0.0012577446 0.0005319483 -0.0015889181 -233.07684 0 310505 -233.07684 -233.07684 0.0039238208 0.014513962 0.013710939 -0.016453439 -233.07684 0 Loop time of 6.29097 on 1 procs for 423 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.072433339 -233.076838321 -233.076838321 Force two-norm initial, final = 0.963797 5.68116e-05 Force max component initial, final = 0.911495 3.59957e-05 Final line search alpha, max atom move = 1 3.59957e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9587 | 4.9587 | 4.9587 | 0.0 | 78.82 Neigh | 0.58835 | 0.58835 | 0.58835 | 0.0 | 9.35 Comm | 0.32079 | 0.32079 | 0.32079 | 0.0 | 5.10 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.01 Other | | 0.4221 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27651 ave 27651 max 27651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27651 Ave neighs/atom = 238.371 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310505 -233.18001 -233.18001 -105.60159 118.28268 8.5283856 -443.61584 -233.18001 0 310600 -233.18517 -233.18517 6.8509386 -1.7711801 -1.1688583 23.492854 -233.18517 0 310700 -233.1853 -233.1853 0.061157685 0.33711896 0.12821918 -0.28186509 -233.1853 0 310800 -233.1853 -233.1853 0.11213166 -0.49249022 0.84085849 -0.011973283 -233.1853 0 310900 -233.1853 -233.1853 0.074159774 0.45390175 0.33436331 -0.56578574 -233.1853 0 311000 -233.1853 -233.1853 -0.0031831774 -0.021215533 -0.018497457 0.030163458 -233.1853 0 311100 -233.1853 -233.1853 -0.00067545752 -0.0090002458 0.0097244516 -0.0027505784 -233.1853 0 311200 -233.1853 -233.1853 -0.00024437426 -0.0002671331 -0.0001372125 -0.00032877718 -233.1853 0 311300 -233.1853 -233.1853 4.2248533e-08 2.9677213e-08 6.8314034e-08 2.8754352e-08 -233.1853 0 311400 -233.1853 -233.1853 -2.2397242e-09 -4.7681036e-10 -1.4804188e-08 8.5618255e-09 -233.1853 0 311500 -233.1853 -233.1853 -1.304508e-09 -5.7608736e-10 -8.0058245e-10 -2.5368541e-09 -233.1853 0 311507 -233.1853 -233.1853 -1.3345633e-09 -1.0959626e-09 -2.6987872e-09 -2.0894013e-10 -233.1853 0 Loop time of 14.1621 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.180008738 -233.185298676 -233.185298676 Force two-norm initial, final = 1.02877 6.5809e-12 Force max component initial, final = 0.970103 5.90014e-12 Final line search alpha, max atom move = 1 5.90014e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.019 | 12.019 | 12.019 | 0.0 | 84.87 Neigh | 0.73502 | 0.73502 | 0.73502 | 0.0 | 5.19 Comm | 0.41564 | 0.41564 | 0.41564 | 0.0 | 2.93 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Modify | 0.018299 | 0.018299 | 0.018299 | 0.0 | 0.13 Other | | 0.9734 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27659 ave 27659 max 27659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27659 Ave neighs/atom = 238.44 Neighbor list builds = 144 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 : 311507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311507 -233.29506 -233.29506 -112.19684 114.58798 15.457508 -466.63599 -233.29506 0 311600 -233.30097 -233.30097 0.79520361 2.8754 0.52897816 -1.0187673 -233.30097 0 311700 -233.301 -233.301 0.92715513 1.2356348 1.6650416 -0.11921093 -233.301 0 311800 -233.301 -233.301 0.15674305 0.051226569 0.29832888 0.12067369 -233.301 0 311900 -233.301 -233.301 0.073335532 0.22041288 -0.017046366 0.016640086 -233.301 0 312000 -233.301 -233.301 -0.023262097 -0.043514754 -0.11155505 0.085283512 -233.301 0 312100 -233.301 -233.301 -0.0097012732 -0.01159452 -0.010127586 -0.0073817143 -233.301 0 312200 -233.301 -233.301 -0.0038121929 -0.001784176 -0.0045671582 -0.0050852447 -233.301 0 312300 -233.301 -233.301 -9.3127361e-05 -0.0012976067 0.001035489 -1.7264353e-05 -233.301 0 312359 -233.301 -233.301 -5.8709865e-07 5.8447953e-06 -4.5537284e-06 -3.0523628e-06 -233.301 0 Loop time of 11.9016 on 1 procs for 852 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.295056282 -233.300996452 -233.300996452 Force two-norm initial, final = 1.07721 3.60697e-08 Force max component initial, final = 1.02008 1.27696e-08 Final line search alpha, max atom move = 1 1.27696e-08 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.38 | 10.38 | 10.38 | 0.0 | 87.21 Neigh | 0.53208 | 0.53208 | 0.53208 | 0.0 | 4.47 Comm | 0.28537 | 0.28537 | 0.28537 | 0.0 | 2.40 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0017302 | 0.0017302 | 0.0017302 | 0.0 | 0.01 Other | | 0.7022 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27653 ave 27653 max 27653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27653 Ave neighs/atom = 238.388 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 : 312359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312359 -233.41249 -233.41249 -110.98606 102.71257 25.685029 -461.35578 -233.41249 0 312400 -233.41824 -233.41824 8.029448 5.0145036 28.173105 -9.0992644 -233.41824 0 312500 -233.41856 -233.41856 -1.5022821 -3.089825 0.65025878 -2.0672803 -233.41856 0 312600 -233.41857 -233.41857 0.12810914 -1.0507331 0.011290218 1.4237703 -233.41857 0 312700 -233.41857 -233.41857 0.022834791 0.064232924 0.028505817 -0.024234368 -233.41857 0 312800 -233.41857 -233.41857 -0.012294944 -0.02062947 -0.022322364 0.0060669999 -233.41857 0 312900 -233.41857 -233.41857 -0.0031689473 -0.0028073532 -0.0090834706 0.0023839819 -233.41857 0 313000 -233.41857 -233.41857 -0.00023686568 -0.00055680858 9.1878588e-05 -0.00024566704 -233.41857 0 313100 -233.41857 -233.41857 -0.0012877601 0.00067779394 -0.00098764282 -0.0035534313 -233.41857 0 313200 -233.41857 -233.41857 -4.8258807e-08 -7.5223369e-08 1.0827059e-08 -8.0380112e-08 -233.41857 0 313300 -233.41857 -233.41857 -6.3492016e-09 -9.5973342e-09 1.2453224e-09 -1.0695593e-08 -233.41857 0 313339 -233.41857 -233.41857 -1.5495637e-10 -6.7818578e-10 -4.5095938e-10 6.6427607e-10 -233.41857 0 Loop time of 13.8099 on 1 procs for 980 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 = -233.412492017 -233.41857495 -233.41857495 Force two-norm initial, final = 1.06149 2.93984e-12 Force max component initial, final = 1.00818 1.48116e-12 Final line search alpha, max atom move = 1 1.48116e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.112 | 12.112 | 12.112 | 0.0 | 87.70 Neigh | 0.73937 | 0.73937 | 0.73937 | 0.0 | 5.35 Comm | 0.29107 | 0.29107 | 0.29107 | 0.0 | 2.11 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.02247 | 0.02247 | 0.02247 | 0.0 | 0.16 Other | | 0.6446 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313339 -233.52575 -233.52575 -106.19656 77.153294 37.293585 -433.03656 -233.52575 0 313400 -233.53104 -233.53104 2.0060957 1.2301724 0.38084302 4.4072717 -233.53104 0 313500 -233.53121 -233.53121 3.0194099 4.3965019 1.7580696 2.9036583 -233.53121 0 313600 -233.53121 -233.53121 0.29872769 -0.30229513 0.46403212 0.73444609 -233.53121 0 313700 -233.53121 -233.53121 -0.22302135 -0.29755608 -0.50827431 0.13676633 -233.53121 0 313800 -233.53121 -233.53121 -0.019568112 -0.0073026361 -0.031848992 -0.019552708 -233.53121 0 313900 -233.53121 -233.53121 0.031396679 -0.0079521868 0.073974754 0.028167468 -233.53121 0 314000 -233.53121 -233.53121 0.00072250927 0.00096134397 0.0001583931 0.0010477908 -233.53121 0 314100 -233.53121 -233.53121 3.3546531e-07 3.3357287e-07 3.6161807e-07 3.1120501e-07 -233.53121 0 314200 -233.53121 -233.53121 -1.8022333e-08 -1.539428e-08 -1.7637359e-08 -2.1035359e-08 -233.53121 0 314253 -233.53121 -233.53121 1.4515754e-09 3.9817825e-09 7.2569249e-10 -3.5274873e-10 -233.53121 0 Loop time of 12.8765 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.525745251 -233.531214356 -233.531214356 Force two-norm initial, final = 0.990778 9.11814e-12 Force max component initial, final = 0.945957 8.69366e-12 Final line search alpha, max atom move = 1 8.69366e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.111 | 11.111 | 11.111 | 0.0 | 86.29 Neigh | 0.63371 | 0.63371 | 0.63371 | 0.0 | 4.92 Comm | 0.32352 | 0.32352 | 0.32352 | 0.0 | 2.51 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0018938 | 0.0018938 | 0.0018938 | 0.0 | 0.01 Other | | 0.8064 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27625 ave 27625 max 27625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27625 Ave neighs/atom = 238.147 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 : 314253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314253 -233.62654 -233.62654 -94.789477 43.994702 53.862396 -382.22553 -233.62654 0 314300 -233.63033 -233.63033 -31.425829 -33.129775 -56.064886 -5.0828246 -233.63033 0 314400 -233.63073 -233.63073 5.0253102 9.9175233 8.1917831 -3.0333758 -233.63073 0 314500 -233.63082 -233.63082 2.1077269 2.0058626 -0.89254673 5.2098649 -233.63082 0 314600 -233.63083 -233.63083 -0.74427089 -0.32479983 -1.229971 -0.67804179 -233.63083 0 314700 -233.63083 -233.63083 -0.20746491 0.0077703567 -0.85231792 0.22215282 -233.63083 0 314800 -233.63083 -233.63083 -0.0085712358 -0.018330776 -0.023742774 0.016359842 -233.63083 0 314900 -233.63083 -233.63083 0.012019784 -0.069898411 0.0034320493 0.10252571 -233.63083 0 315000 -233.63083 -233.63083 -0.08330755 -0.12802732 -0.070849551 -0.051045783 -233.63083 0 315100 -233.63083 -233.63083 -0.00012413548 -4.3612904e-05 -0.0015965276 0.001267734 -233.63083 0 315200 -233.63083 -233.63083 -0.0017631769 -0.0033188052 -0.0015086885 -0.00046203704 -233.63083 0 315300 -233.63083 -233.63083 -9.0831119e-05 0.0015918214 -0.00057677469 -0.00128754 -233.63083 0 315400 -233.63083 -233.63083 -1.080435e-07 -1.5128317e-07 -8.5577886e-08 -8.7269452e-08 -233.63083 0 315500 -233.63083 -233.63083 -5.5040125e-09 4.621201e-09 -1.1354556e-08 -9.7786829e-09 -233.63083 0 315509 -233.63083 -233.63083 -5.4575077e-09 -6.7831217e-09 4.3477734e-09 -1.3937175e-08 -233.63083 0 Loop time of 18.7149 on 1 procs for 1256 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.626537823 -233.630828155 -233.630828155 Force two-norm initial, final = 0.871925 3.56433e-11 Force max component initial, final = 0.834699 3.0441e-11 Final line search alpha, max atom move = 1 3.0441e-11 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.341 | 15.341 | 15.341 | 0.0 | 81.97 Neigh | 1.7843 | 1.7843 | 1.7843 | 0.0 | 9.53 Comm | 0.43597 | 0.43597 | 0.43597 | 0.0 | 2.33 Output | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.00 Modify | 0.018912 | 0.018912 | 0.018912 | 0.0 | 0.10 Other | | 1.135 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27626 ave 27626 max 27626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27626 Ave neighs/atom = 238.155 Neighbor list builds = 340 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315509 -233.70657 -233.70657 -74.197888 2.4910251 72.35351 -297.4382 -233.70657 0 315600 -233.70919 -233.70919 -8.9883188 -13.337361 -5.978344 -7.6492513 -233.70919 0 315700 -233.70922 -233.70922 0.38404077 0.65362194 1.5570074 -1.0585071 -233.70922 0 315800 -233.70922 -233.70922 0.51475192 0.12765047 0.78454885 0.63205644 -233.70922 0 315900 -233.70922 -233.70922 -0.0083500284 -0.005175913 -0.01151663 -0.0083575429 -233.70922 0 316000 -233.70922 -233.70922 -3.0503337e-05 -8.6886783e-05 -4.597078e-05 4.1347552e-05 -233.70922 0 316008 -233.70922 -233.70922 -0.00023646681 -0.0010107112 -0.00026085539 0.00056216617 -233.70922 0 Loop time of 7.20351 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.70656646 -233.709224131 -233.709224131 Force two-norm initial, final = 0.687005 2.81019e-06 Force max component initial, final = 0.649367 2.20599e-06 Final line search alpha, max atom move = 1 2.20599e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7924 | 5.7924 | 5.7924 | 0.0 | 80.41 Neigh | 0.54071 | 0.54071 | 0.54071 | 0.0 | 7.51 Comm | 0.21385 | 0.21385 | 0.21385 | 0.0 | 2.97 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.01 Other | | 0.6553 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27619 ave 27619 max 27619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27619 Ave neighs/atom = 238.095 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316008 -233.75885 -233.75885 -45.864292 -43.545723 94.276704 -188.32386 -233.75885 0 316100 -233.75994 -233.75994 4.6970302 9.1995907 5.9172051 -1.0257051 -233.75994 0 316200 -233.75996 -233.75996 -0.97136929 -2.8306962 0.51055168 -0.59396337 -233.75996 0 316300 -233.75997 -233.75997 1.2955916 0.57357066 2.2197704 1.0934338 -233.75997 0 316400 -233.75997 -233.75997 -0.35256713 -0.14729811 -0.39508018 -0.5153231 -233.75997 0 316500 -233.75997 -233.75997 0.026442682 0.043703953 0.034402752 0.0012213412 -233.75997 0 316600 -233.75997 -233.75997 -0.00082739311 -0.011451869 0.0089203931 4.9296641e-05 -233.75997 0 316700 -233.75997 -233.75997 6.6211982e-05 -2.0947364e-05 0.00014353023 7.6053078e-05 -233.75997 0 316800 -233.75997 -233.75997 7.7201954e-09 6.7261679e-09 1.078293e-08 5.6514878e-09 -233.75997 0 316868 -233.75997 -233.75997 7.2455494e-09 -1.1821993e-08 3.6136401e-09 2.9945001e-08 -233.75997 0 Loop time of 11.9718 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.758847752 -233.759968693 -233.759968693 Force two-norm initial, final = 0.480844 7.23618e-11 Force max component initial, final = 0.411065 6.53689e-11 Final line search alpha, max atom move = 1 6.53689e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.338 | 10.338 | 10.338 | 0.0 | 86.36 Neigh | 0.49078 | 0.49078 | 0.49078 | 0.0 | 4.10 Comm | 0.20468 | 0.20468 | 0.20468 | 0.0 | 1.71 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0017354 | 0.0017354 | 0.0017354 | 0.0 | 0.01 Other | | 0.9359 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27647 ave 27647 max 27647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27647 Ave neighs/atom = 238.336 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 : 316868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316868 -233.77992 -233.77992 -18.816233 -91.983495 110.84685 -75.312055 -233.77992 0 316900 -233.78015 -233.78015 -0.48218493 4.1472329 -1.6232402 -3.9705475 -233.78015 0 317000 -233.78016 -233.78016 -0.25426023 -0.11517991 -0.60622011 -0.04138066 -233.78016 0 317100 -233.78016 -233.78016 -0.36369346 -1.049401 0.4549051 -0.49658445 -233.78016 0 317200 -233.78016 -233.78016 -0.031899658 -0.028616442 -0.062531917 -0.004550616 -233.78016 0 317300 -233.78016 -233.78016 8.4772344e-05 0.00017602971 0.00019979834 -0.00012151102 -233.78016 0 317400 -233.78016 -233.78016 -1.1109225e-06 -1.0857195e-06 -3.7218299e-06 1.4747817e-06 -233.78016 0 317500 -233.78016 -233.78016 -5.3225293e-09 8.5915574e-09 -1.4550717e-08 -1.0008429e-08 -233.78016 0 317559 -233.78016 -233.78016 8.340489e-08 1.1199779e-07 5.6718207e-08 8.1498669e-08 -233.78016 0 Loop time of 9.45 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.7799248 -233.780163176 -233.780163176 Force two-norm initial, final = 0.357521 3.27314e-10 Force max component initial, final = 0.241922 2.44459e-10 Final line search alpha, max atom move = 1 2.44459e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3993 | 8.3993 | 8.3993 | 0.0 | 88.88 Neigh | 0.20974 | 0.20974 | 0.20974 | 0.0 | 2.22 Comm | 0.22003 | 0.22003 | 0.22003 | 0.0 | 2.33 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 0.02 Other | | 0.6192 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27639 ave 27639 max 27639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27639 Ave neighs/atom = 238.267 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 : 317559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317559 -233.77091 -233.77091 8.4506921 -135.0593 122.35104 38.060336 -233.77091 0 317600 -233.77104 -233.77104 -0.43536633 0.40095811 -0.31581162 -1.3912455 -233.77104 0 317700 -233.77104 -233.77104 -0.32572609 -0.65261438 0.87200847 -1.1965724 -233.77104 0 317800 -233.77104 -233.77104 -0.31725938 0.67280696 -0.72341321 -0.90117188 -233.77104 0 317900 -233.77104 -233.77104 -0.029933081 -0.16951467 -0.10395384 0.18366927 -233.77104 0 318000 -233.77104 -233.77104 0.074862172 0.045474156 0.0756889 0.10342346 -233.77104 0 318100 -233.77104 -233.77104 -0.00037711866 -0.001542398 0.0038492196 -0.0034381776 -233.77104 0 318186 -233.77104 -233.77104 -8.977805e-05 -0.00020076098 1.9603773e-05 -8.8176943e-05 -233.77104 0 Loop time of 8.40435 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.770908133 -233.771043063 -233.771043063 Force two-norm initial, final = 0.40714 5.71732e-07 Force max component initial, final = 0.294751 4.38254e-07 Final line search alpha, max atom move = 1 4.38254e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.521 | 7.521 | 7.521 | 0.0 | 89.49 Neigh | 0.071643 | 0.071643 | 0.071643 | 0.0 | 0.85 Comm | 0.35721 | 0.35721 | 0.35721 | 0.0 | 4.25 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 0.02 Other | | 0.453 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27629 ave 27629 max 27629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27629 Ave neighs/atom = 238.181 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 : 318186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318186 -233.73686 -233.73686 35.121491 -159.01713 127.05841 137.32319 -233.73686 0 318200 -233.73737 -233.73737 -19.063487 -3.0098268 9.8756206 -64.056256 -233.73737 0 318300 -233.73748 -233.73748 0.089231541 -0.041463555 0.68581592 -0.37665774 -233.73748 0 318400 -233.73748 -233.73748 -0.0024797742 -0.12699009 0.057156948 0.06239382 -233.73748 0 318500 -233.73748 -233.73748 0.019704488 0.037266781 0.02161562 0.00023106265 -233.73748 0 318600 -233.73748 -233.73748 0.00039139248 0.0033363058 -0.001179062 -0.00098306637 -233.73748 0 318700 -233.73748 -233.73748 0.0016406775 0.0047156368 -0.00069540428 0.00090179991 -233.73748 0 318800 -233.73748 -233.73748 9.2370968e-06 1.8508482e-05 1.509655e-05 -5.8937419e-06 -233.73748 0 318900 -233.73748 -233.73748 5.1838264e-06 6.2794629e-06 4.6118126e-06 4.6602039e-06 -233.73748 0 319000 -233.73748 -233.73748 -6.1447687e-08 -8.0428244e-08 -1.9790537e-08 -8.4124279e-08 -233.73748 0 319033 -233.73748 -233.73748 -1.5157078e-08 -4.5309065e-08 1.7254133e-09 -1.8875813e-09 -233.73748 0 Loop time of 11.4518 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 = -233.736859378 -233.737481748 -233.737481748 Force two-norm initial, final = 0.540896 1.02295e-10 Force max component initial, final = 0.347044 9.89214e-11 Final line search alpha, max atom move = 1 9.89214e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.013 | 10.013 | 10.013 | 0.0 | 87.44 Neigh | 0.27606 | 0.27606 | 0.27606 | 0.0 | 2.41 Comm | 0.26957 | 0.26957 | 0.26957 | 0.0 | 2.35 Output | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.00 Modify | 0.0017405 | 0.0017405 | 0.0017405 | 0.0 | 0.02 Other | | 0.8909 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27614 ave 27614 max 27614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27614 Ave neighs/atom = 238.052 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 : 319033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319033 -233.68736 -233.68736 50.552825 2.4570545 -47.512362 196.71378 -233.68736 0 319100 -233.6884 -233.6884 -6.7594 1.5321527 -8.8359092 -12.974444 -233.6884 0 319200 -233.68843 -233.68843 -0.14888937 -0.24552696 -0.21424376 0.013102631 -233.68843 0 319300 -233.68843 -233.68843 -0.06316485 -0.091837948 -0.042261433 -0.055395169 -233.68843 0 319400 -233.68843 -233.68843 0.0049220254 0.025422919 -0.041606746 0.030949903 -233.68843 0 319500 -233.68843 -233.68843 -0.0013145112 -0.0041765758 0.0079886927 -0.0077556507 -233.68843 0 319551 -233.68843 -233.68843 0.00031056533 0.00036800119 0.00089820494 -0.00033451013 -233.68843 0 Loop time of 7.28314 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.68735799 -233.688431016 -233.688431016 Force two-norm initial, final = 0.45388 3.84894e-06 Force max component initial, final = 0.429351 1.96085e-06 Final line search alpha, max atom move = 1 1.96085e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0895 | 6.0895 | 6.0895 | 0.0 | 83.61 Neigh | 0.38006 | 0.38006 | 0.38006 | 0.0 | 5.22 Comm | 0.21671 | 0.21671 | 0.21671 | 0.0 | 2.98 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.01 Other | | 0.5956 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27622 ave 27622 max 27622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27622 Ave neighs/atom = 238.121 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 : 319551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319551 -233.62806 -233.62806 60.127563 -170.30551 109.56291 241.12529 -233.62806 0 319600 -233.62966 -233.62966 2.6427878 11.641457 -3.4993489 -0.21374447 -233.62966 0 319700 -233.62971 -233.62971 -5.5757231 -4.5881924 -0.29000734 -11.848969 -233.62971 0 319800 -233.62971 -233.62971 -0.038730429 0.13641817 -0.2080718 -0.044537653 -233.62971 0 319900 -233.62971 -233.62971 0.0027021764 -0.018289277 0.031911577 -0.0055157713 -233.62971 0 320000 -233.62971 -233.62971 4.9113135e-05 0.00057221477 -0.00096473962 0.00053986425 -233.62971 0 320100 -233.62971 -233.62971 4.0668473e-07 2.8843953e-07 -7.4453542e-08 1.0060682e-06 -233.62971 0 320200 -233.62971 -233.62971 -9.1252579e-09 -1.5896352e-08 -4.9036735e-09 -6.5757478e-09 -233.62971 0 320240 -233.62971 -233.62971 4.1623876e-09 2.354658e-09 4.7124093e-09 5.4200955e-09 -233.62971 0 Loop time of 9.58729 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 = -233.628057673 -233.62971164 -233.62971164 Force two-norm initial, final = 0.699057 1.97957e-11 Force max component initial, final = 0.526351 1.18302e-11 Final line search alpha, max atom move = 1 1.18302e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1303 | 8.1303 | 8.1303 | 0.0 | 84.80 Neigh | 0.46425 | 0.46425 | 0.46425 | 0.0 | 4.84 Comm | 0.32019 | 0.32019 | 0.32019 | 0.0 | 3.34 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0013475 | 0.0013475 | 0.0013475 | 0.0 | 0.01 Other | | 0.671 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27606 ave 27606 max 27606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27606 Ave neighs/atom = 237.983 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320240 -233.56183 -233.56183 67.470496 -173.39589 104.45911 271.34827 -233.56183 0 320300 -233.56382 -233.56382 -0.50738073 1.6199609 -0.49301068 -2.6490924 -233.56382 0 320400 -233.56386 -233.56386 -1.0199417 0.40403186 -3.0644229 -0.39943413 -233.56386 0 320500 -233.56386 -233.56386 -0.065716094 -1.1417131 0.17578002 0.76878476 -233.56386 0 320600 -233.56386 -233.56386 -0.0081986058 0.0683874 0.20608667 -0.29906989 -233.56386 0 320700 -233.56386 -233.56386 0.00043382649 -0.00076767555 0.0014606274 0.00060852763 -233.56386 0 320800 -233.56386 -233.56386 0.00044338502 0.00059488511 0.00047198884 0.00026328109 -233.56386 0 320900 -233.56386 -233.56386 9.9738089e-06 4.8895518e-06 1.631537e-05 8.7165046e-06 -233.56386 0 320959 -233.56386 -233.56386 1.3915646e-07 1.0270841e-07 1.6585213e-07 1.4890883e-07 -233.56386 0 Loop time of 9.92093 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 = -233.561830248 -233.563861515 -233.563861515 Force two-norm initial, final = 0.752796 6.38552e-10 Force max component initial, final = 0.592415 3.62093e-10 Final line search alpha, max atom move = 1 3.62093e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5005 | 8.5005 | 8.5005 | 0.0 | 85.68 Neigh | 0.38238 | 0.38238 | 0.38238 | 0.0 | 3.85 Comm | 0.25584 | 0.25584 | 0.25584 | 0.0 | 2.58 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0013964 | 0.0013964 | 0.0013964 | 0.0 | 0.01 Other | | 0.7806 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27766 ave 27766 max 27766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27766 Ave neighs/atom = 239.362 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 : 320959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320959 -233.49595 -233.49595 67.308067 -165.12117 93.408958 273.63641 -233.49595 0 321000 -233.49787 -233.49787 -5.0471765 -6.1475791 -6.2546102 -2.7393403 -233.49787 0 321100 -233.49796 -233.49796 1.1265692 8.275388 -3.4988701 -1.3968102 -233.49796 0 321200 -233.49796 -233.49796 -0.60484453 -0.24133256 -0.76166328 -0.81153775 -233.49796 0 321300 -233.49796 -233.49796 0.19901288 0.06700325 0.43413063 0.095904764 -233.49796 0 321365 -233.49796 -233.49796 0.00083849605 0.0038477982 0.0021390198 -0.0034713299 -233.49796 0 Loop time of 5.88264 on 1 procs for 406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.49594767 -233.497962725 -233.497962725 Force two-norm initial, final = 0.741026 3.11442e-05 Force max component initial, final = 0.597515 8.40573e-06 Final line search alpha, max atom move = 1 8.40573e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8535 | 4.8535 | 4.8535 | 0.0 | 82.51 Neigh | 0.49084 | 0.49084 | 0.49084 | 0.0 | 8.34 Comm | 0.18737 | 0.18737 | 0.18737 | 0.0 | 3.19 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.01 Other | | 0.35 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27768 ave 27768 max 27768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27768 Ave neighs/atom = 239.379 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 : 321365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321365 -233.43595 -233.43595 64.480015 -143.22861 81.436754 255.2319 -233.43595 0 321400 -233.43753 -233.43753 -3.8576941 -14.612728 1.1945103 1.8451356 -233.43753 0 321500 -233.43765 -233.43765 0.038896215 -2.5581844 0.59096208 2.083911 -233.43765 0 321600 -233.43765 -233.43765 -0.18621588 -0.37784263 -0.1724569 -0.0083481204 -233.43765 0 321700 -233.43765 -233.43765 -0.11697366 -0.31811059 -0.37879423 0.34598383 -233.43765 0 321800 -233.43765 -233.43765 0.0068441464 0.0056079673 0.0046237545 0.010300717 -233.43765 0 321875 -233.43765 -233.43765 -0.00056620878 -0.0010067379 -0.0003857524 -0.000306136 -233.43765 0 Loop time of 7.27227 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.435948496 -233.437650185 -233.437650185 Force two-norm initial, final = 0.676364 3.92076e-06 Force max component initial, final = 0.557426 2.19956e-06 Final line search alpha, max atom move = 1 2.19956e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2738 | 6.2738 | 6.2738 | 0.0 | 86.27 Neigh | 0.38922 | 0.38922 | 0.38922 | 0.0 | 5.35 Comm | 0.21707 | 0.21707 | 0.21707 | 0.0 | 2.98 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.01 Other | | 0.391 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27771 ave 27771 max 27771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27771 Ave neighs/atom = 239.405 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 : 321875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321875 -233.38576 -233.38576 53.757264 -114.68329 64.207544 211.74754 -233.38576 0 321900 -233.38686 -233.38686 -6.2278323 -16.450917 -11.099942 8.8673622 -233.38686 0 322000 -233.38695 -233.38695 0.4332504 0.57139674 0.31052283 0.41783163 -233.38695 0 322100 -233.38696 -233.38696 -0.33317383 -0.3734548 -0.40472863 -0.22133806 -233.38696 0 322200 -233.38696 -233.38696 0.16770282 0.069229035 0.18309492 0.2507845 -233.38696 0 322300 -233.38696 -233.38696 0.0026300238 0.002417618 0.0037967909 0.0016756626 -233.38696 0 322400 -233.38696 -233.38696 0.0022764789 0.002672296 0.00025123815 0.0039059025 -233.38696 0 322500 -233.38696 -233.38696 5.0436705e-05 -0.00032015411 6.6210796e-05 0.00040525343 -233.38696 0 322551 -233.38696 -233.38696 -1.397978e-05 -1.8141407e-05 -1.1957798e-05 -1.1840134e-05 -233.38696 0 Loop time of 9.39594 on 1 procs for 676 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 = -233.385763539 -233.386958085 -233.386958085 Force two-norm initial, final = 0.555389 5.57448e-08 Force max component initial, final = 0.462536 3.964e-08 Final line search alpha, max atom move = 1 3.964e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2565 | 8.2565 | 8.2565 | 0.0 | 87.87 Neigh | 0.25536 | 0.25536 | 0.25536 | 0.0 | 2.72 Comm | 0.20034 | 0.20034 | 0.20034 | 0.0 | 2.13 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0013819 | 0.0013819 | 0.0013819 | 0.0 | 0.01 Other | | 0.682 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27804 ave 27804 max 27804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27804 Ave neighs/atom = 239.69 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 : 322551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322551 -233.3481 -233.3481 38.936444 -82.201504 43.501883 155.50895 -233.3481 0 322600 -233.34873 -233.34873 -2.7860773 2.6369882 -7.4405582 -3.5546618 -233.34873 0 322700 -233.34875 -233.34875 0.042129337 -0.031950807 0.12765604 0.030682773 -233.34875 0 322800 -233.34876 -233.34876 -0.059068293 -0.085469133 -0.10923156 0.017495814 -233.34876 0 322900 -233.34876 -233.34876 -0.0025238786 0.012001143 -0.0058510839 -0.013721695 -233.34876 0 323000 -233.34876 -233.34876 0.00037347016 -0.0022190302 0.00087752701 0.0024619137 -233.34876 0 323100 -233.34876 -233.34876 4.2811297e-06 -2.4304462e-06 1.2676653e-05 2.5971819e-06 -233.34876 0 323200 -233.34876 -233.34876 1.3732837e-08 5.1683608e-08 -2.1245452e-08 1.0760356e-08 -233.34876 0 323237 -233.34876 -233.34876 -2.228499e-08 -3.4903046e-08 -1.4830361e-08 -1.7121563e-08 -233.34876 0 Loop time of 9.52541 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 = -233.348096954 -233.348755309 -233.348755309 Force two-norm initial, final = 0.404342 9.21344e-11 Force max component initial, final = 0.339742 7.62695e-11 Final line search alpha, max atom move = 1 7.62695e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4474 | 8.4474 | 8.4474 | 0.0 | 88.68 Neigh | 0.2163 | 0.2163 | 0.2163 | 0.0 | 2.27 Comm | 0.15998 | 0.15998 | 0.15998 | 0.0 | 1.68 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0014393 | 0.0014393 | 0.0014393 | 0.0 | 0.02 Other | | 0.7 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27820 ave 27820 max 27820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27820 Ave neighs/atom = 239.828 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 : 323237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323237 -233.32494 -233.32494 21.594869 -55.054126 26.269063 93.569669 -233.32494 0 323300 -233.32518 -233.32518 -0.15646225 -0.76000268 -0.55163614 0.84225207 -233.32518 0 323400 -233.32519 -233.32519 -0.083558928 0.54663524 -0.4985903 -0.29872172 -233.32519 0 323500 -233.32519 -233.32519 -0.081068348 -0.11920054 -0.052205448 -0.071799052 -233.32519 0 323600 -233.32519 -233.32519 -0.0080702121 -0.0012717403 -0.015024477 -0.0079144185 -233.32519 0 323700 -233.32519 -233.32519 -1.1938405e-06 -1.4259139e-06 -8.9078514e-07 -1.2648225e-06 -233.32519 0 323800 -233.32519 -233.32519 -8.4782576e-09 -1.2615494e-08 -2.2525931e-09 -1.0566686e-08 -233.32519 0 323900 -233.32519 -233.32519 2.7068921e-09 4.2824683e-09 1.2082308e-08 -8.2440997e-09 -233.32519 0 323917 -233.32519 -233.32519 3.7258275e-10 2.4694121e-09 4.9598376e-10 -1.8476476e-09 -233.32519 0 Loop time of 9.26638 on 1 procs for 680 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.324935429 -233.325189208 -233.325189208 Force two-norm initial, final = 0.249339 8.1152e-12 Force max component initial, final = 0.204445 5.39626e-12 Final line search alpha, max atom move = 1 5.39626e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2208 | 8.2208 | 8.2208 | 0.0 | 88.72 Neigh | 0.14083 | 0.14083 | 0.14083 | 0.0 | 1.52 Comm | 0.25105 | 0.25105 | 0.25105 | 0.0 | 2.71 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0013881 | 0.0013881 | 0.0013881 | 0.0 | 0.01 Other | | 0.652 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27861 ave 27861 max 27861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27861 Ave neighs/atom = 240.181 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 : 323917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323917 -233.31723 -233.31723 5.8287658 -17.344638 6.7326779 28.098258 -233.31723 0 324000 -233.31726 -233.31726 0.51801379 0.71497371 -0.063206589 0.90227424 -233.31726 0 324100 -233.31726 -233.31726 0.029346919 -0.12025554 0.0063540256 0.20194227 -233.31726 0 324200 -233.31726 -233.31726 0.0010890742 -0.0007526292 0.00083892138 0.0031809305 -233.31726 0 324245 -233.31726 -233.31726 -0.0006372314 -0.0012153686 -7.5533243e-06 -0.00068877226 -233.31726 0 Loop time of 4.46207 on 1 procs for 328 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.317228057 -233.31726116 -233.31726116 Force two-norm initial, final = 0.0760929 3.95104e-06 Force max component initial, final = 0.0613971 2.65579e-06 Final line search alpha, max atom move = 1 2.65579e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8291 | 3.8291 | 3.8291 | 0.0 | 85.82 Neigh | 0.072078 | 0.072078 | 0.072078 | 0.0 | 1.62 Comm | 0.10018 | 0.10018 | 0.10018 | 0.0 | 2.25 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.02 Other | | 0.4598 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27859 ave 27859 max 27859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27859 Ave neighs/atom = 240.164 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 : 324245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324245 -233.32523 -233.32523 -7.4813034 19.319066 -6.6934935 -35.069483 -233.32523 0 324300 -233.32526 -233.32526 0.93800252 -0.016099005 1.328501 1.5016056 -233.32526 0 324400 -233.32526 -233.32526 -0.64954022 -0.63055141 -1.3662028 0.048133507 -233.32526 0 324500 -233.32526 -233.32526 -0.20226369 0.069166192 -0.64617413 -0.029783126 -233.32526 0 324600 -233.32526 -233.32526 -0.23940988 -0.32159135 -0.20194449 -0.19469379 -233.32526 0 324700 -233.32526 -233.32526 -0.053565982 -0.066948981 -0.028841263 -0.064907702 -233.32526 0 324800 -233.32526 -233.32526 -0.00052150696 -0.00042907187 -0.0038784479 0.0027429988 -233.32526 0 324900 -233.32526 -233.32526 -0.00016798619 -0.00016617944 -0.00015438527 -0.00018339387 -233.32526 0 325000 -233.32526 -233.32526 9.5148824e-07 4.9471895e-05 -3.5387489e-05 -1.1229942e-05 -233.32526 0 325100 -233.32526 -233.32526 -1.9176454e-08 5.8284649e-08 -1.1906008e-07 3.2460734e-09 -233.32526 0 325163 -233.32526 -233.32526 -8.9397322e-10 -1.9933273e-09 5.6460862e-10 -1.253201e-09 -233.32526 0 Loop time of 12.386 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.3252267 -233.325260932 -233.325260932 Force two-norm initial, final = 0.0906355 5.92629e-12 Force max component initial, final = 0.0766312 4.35547e-12 Final line search alpha, max atom move = 1 4.35547e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.009 | 11.009 | 11.009 | 0.0 | 88.88 Neigh | 0.074003 | 0.074003 | 0.074003 | 0.0 | 0.60 Comm | 0.53212 | 0.53212 | 0.53212 | 0.0 | 4.30 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.0019248 | 0.0019248 | 0.0019248 | 0.0 | 0.02 Other | | 0.7688 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27881 ave 27881 max 27881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27881 Ave neighs/atom = 240.353 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 : 325163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325163 -233.34859 -233.34859 -21.896302 55.295255 -26.192853 -94.791308 -233.34859 0 325200 -233.34883 -233.34883 -5.8157401 -7.5799153 -7.6558428 -2.2114623 -233.34883 0 325300 -233.34884 -233.34884 -1.1950745 -1.5966244 -1.5841382 -0.40446082 -233.34884 0 325400 -233.34884 -233.34884 -0.37931675 0.22817818 -0.39943048 -0.96669795 -233.34884 0 325500 -233.34884 -233.34884 -0.19208476 -0.55697711 -0.12974736 0.11047018 -233.34884 0 325600 -233.34884 -233.34884 -0.020464416 0.076622731 0.057174687 -0.19519067 -233.34884 0 325700 -233.34884 -233.34884 -0.00027292414 -0.0024813022 -0.0012065108 0.0028690406 -233.34884 0 325800 -233.34884 -233.34884 0.00038327402 0.00048009403 0.00029277925 0.00037694879 -233.34884 0 325900 -233.34884 -233.34884 -2.4690716e-07 1.0296263e-06 -1.6548837e-06 -1.1546404e-07 -233.34884 0 326000 -233.34884 -233.34884 3.455362e-09 -8.76358e-08 2.5435406e-08 7.256648e-08 -233.34884 0 326014 -233.34884 -233.34884 5.0643222e-10 7.4114472e-10 4.4188229e-09 -3.640671e-09 -233.34884 0 Loop time of 11.7859 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.34859188 -233.348842789 -233.348842789 Force two-norm initial, final = 0.251483 1.83767e-11 Force max component initial, final = 0.207126 9.65522e-12 Final line search alpha, max atom move = 1 9.65522e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.222 | 10.222 | 10.222 | 0.0 | 86.73 Neigh | 0.37274 | 0.37274 | 0.37274 | 0.0 | 3.16 Comm | 0.32026 | 0.32026 | 0.32026 | 0.0 | 2.72 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0017211 | 0.0017211 | 0.0017211 | 0.0 | 0.01 Other | | 0.8685 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27877 ave 27877 max 27877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27877 Ave neighs/atom = 240.319 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 : 326014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326014 -233.38635 -233.38635 -38.413284 80.035357 -41.62658 -153.64863 -233.38635 0 326100 -233.38698 -233.38698 -1.4246972 -1.3355951 0.82970342 -3.7681999 -233.38698 0 326200 -233.387 -233.387 0.619202 -0.015030196 0.72143661 1.1511996 -233.387 0 326300 -233.387 -233.387 0.1666386 0.255818 0.016284074 0.22781374 -233.387 0 326400 -233.387 -233.387 0.33659679 0.5020898 0.10854234 0.39915823 -233.387 0 326500 -233.387 -233.387 0.0060189984 -0.022192591 0.03696461 0.0032849771 -233.387 0 326598 -233.387 -233.387 0.0011164523 -0.0020943926 0.0010898536 0.0043538958 -233.387 0 Loop time of 8.5167 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.386351017 -233.386996669 -233.386996669 Force two-norm initial, final = 0.39732 1.20017e-05 Force max component initial, final = 0.335712 9.51345e-06 Final line search alpha, max atom move = 1 9.51345e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9589 | 6.9589 | 6.9589 | 0.0 | 81.71 Neigh | 0.72625 | 0.72625 | 0.72625 | 0.0 | 8.53 Comm | 0.21914 | 0.21914 | 0.21914 | 0.0 | 2.57 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.01 Other | | 0.6111 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27875 ave 27875 max 27875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27875 Ave neighs/atom = 240.302 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 : 326598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326598 -233.4365 -233.4365 -51.464867 109.25356 -59.234529 -204.41363 -233.4365 0 326600 -233.4366 -233.4366 -23.445859 -34.823659 -29.01534 -6.4985768 -233.4366 0 326700 -233.43762 -233.43762 -0.95949139 -4.9291086 -0.99293257 3.043567 -233.43762 0 326800 -233.43765 -233.43765 -0.087783667 -0.13380421 -0.036952282 -0.092594508 -233.43765 0 326900 -233.43765 -233.43765 0.29793704 0.38482912 0.12220112 0.38678089 -233.43765 0 327000 -233.43765 -233.43765 -0.14319622 -0.22603984 -0.079798486 -0.12375034 -233.43765 0 327100 -233.43765 -233.43765 -0.0016613872 0.0081786344 -0.003457403 -0.0097053929 -233.43765 0 327200 -233.43765 -233.43765 6.6370063e-06 5.7378419e-06 1.7406273e-05 -3.2330957e-06 -233.43765 0 327221 -233.43765 -233.43765 5.3853241e-08 -9.3273755e-07 -1.0176514e-06 2.1119486e-06 -233.43765 0 Loop time of 9.00431 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 = -233.436503755 -233.437649494 -233.437649494 Force two-norm initial, final = 0.533083 1.51071e-08 Force max component initial, final = 0.446581 4.61428e-09 Final line search alpha, max atom move = 1 4.61428e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5721 | 7.5721 | 7.5721 | 0.0 | 84.09 Neigh | 0.64589 | 0.64589 | 0.64589 | 0.0 | 7.17 Comm | 0.19295 | 0.19295 | 0.19295 | 0.0 | 2.14 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.01 Other | | 0.5919 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27861 ave 27861 max 27861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27861 Ave neighs/atom = 240.181 Neighbor list builds = 112 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 : 327221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327221 -233.49636 -233.49636 -59.717927 136.13819 -74.211572 -241.0804 -233.49636 0 327300 -233.49795 -233.49795 -0.8590892 -2.6984198 -2.1342583 2.2554105 -233.49795 0 327400 -233.49798 -233.49798 -2.8147727 -4.4066686 -1.3574455 -2.6802042 -233.49798 0 327500 -233.49798 -233.49798 -0.13448362 0.10765124 -0.20897 -0.30213211 -233.49798 0 327600 -233.49798 -233.49798 0.012010743 -0.05617684 0.0417296 0.050479471 -233.49798 0 327700 -233.49798 -233.49798 -0.00055099983 -0.00050715314 0.015112965 -0.016258811 -233.49798 0 327800 -233.49798 -233.49798 0.00015496495 7.0283542e-05 0.00035348236 4.1128946e-05 -233.49798 0 327900 -233.49798 -233.49798 3.1365055e-06 -1.0129979e-05 1.7063322e-06 1.7833163e-05 -233.49798 0 328000 -233.49798 -233.49798 -1.1502657e-07 -1.0335881e-07 -1.055054e-07 -1.3621551e-07 -233.49798 0 328100 -233.49798 -233.49798 -4.3679181e-09 -6.4062229e-09 -3.2923091e-09 -3.4052222e-09 -233.49798 0 328131 -233.49798 -233.49798 -5.4995831e-11 5.7157015e-10 -6.3188089e-10 -1.0467676e-10 -233.49798 0 Loop time of 12.8738 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 = -233.496361475 -233.497984706 -233.497984706 Force two-norm initial, final = 0.638337 6.03184e-12 Force max component initial, final = 0.526609 1.46717e-12 Final line search alpha, max atom move = 1 1.46717e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.073 | 11.073 | 11.073 | 0.0 | 86.01 Neigh | 0.62113 | 0.62113 | 0.62113 | 0.0 | 4.82 Comm | 0.31084 | 0.31084 | 0.31084 | 0.0 | 2.41 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.001843 | 0.001843 | 0.001843 | 0.0 | 0.01 Other | | 0.8667 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27878 ave 27878 max 27878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27878 Ave neighs/atom = 240.328 Neighbor list builds = 112 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 : 328131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328131 -233.56205 -233.56205 -64.749834 153.85783 -86.942029 -261.1653 -233.56205 0 328200 -233.56394 -233.56394 -0.77107553 -0.73810968 0.072184596 -1.6473015 -233.56394 0 328300 -233.56399 -233.56399 -0.85959085 -1.8469286 -0.81860783 0.086763857 -233.56399 0 328400 -233.56399 -233.56399 0.2671272 0.50262654 0.014453777 0.2843013 -233.56399 0 328500 -233.56399 -233.56399 0.033601027 0.038568443 0.040461729 0.021772909 -233.56399 0 328600 -233.56399 -233.56399 0.016663887 0.0094564737 0.016498128 0.024037061 -233.56399 0 328672 -233.56399 -233.56399 -0.0092027622 -0.018691868 -0.009086268 0.00016984925 -233.56399 0 Loop time of 7.78678 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.562050247 -233.563994119 -233.563994119 Force two-norm initial, final = 0.701856 4.5655e-05 Force max component initial, final = 0.570385 4.08054e-05 Final line search alpha, max atom move = 1 4.08054e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3708 | 6.3708 | 6.3708 | 0.0 | 81.82 Neigh | 0.4397 | 0.4397 | 0.4397 | 0.0 | 5.65 Comm | 0.20744 | 0.20744 | 0.20744 | 0.0 | 2.66 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.01 Other | | 0.7675 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27896 ave 27896 max 27896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27896 Ave neighs/atom = 240.483 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 : 328672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328672 -233.62811 -233.62811 -65.958003 161.36949 -99.406096 -259.83741 -233.62811 0 328700 -233.62982 -233.62982 -20.151343 -6.23797 -46.387916 -7.8281417 -233.62982 0 328800 -233.63006 -233.63006 -0.83714072 -0.83622199 -0.1059179 -1.5692823 -233.63006 0 328900 -233.63007 -233.63007 -0.47881133 0.5408058 -1.0868615 -0.89037824 -233.63007 0 329000 -233.63008 -233.63008 0.51985771 1.7459233 -0.38584747 0.19949725 -233.63008 0 329100 -233.63008 -233.63008 0.12072599 0.13388617 0.057430507 0.1708613 -233.63008 0 329200 -233.63008 -233.63008 -0.0098932896 -0.023002228 0.014275381 -0.020953022 -233.63008 0 329300 -233.63008 -233.63008 -0.0005010516 -0.00089562484 -0.001539253 0.00093172306 -233.63008 0 329400 -233.63008 -233.63008 2.4491968e-05 2.4939201e-05 2.4395776e-05 2.4140927e-05 -233.63008 0 329464 -233.63008 -233.63008 5.6966164e-10 3.1282127e-09 2.984486e-10 -1.7176763e-09 -233.63008 0 Loop time of 11.3044 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.628109875 -233.630078102 -233.630078102 Force two-norm initial, final = 0.715203 1.27307e-11 Force max component initial, final = 0.567382 6.82761e-12 Final line search alpha, max atom move = 1 6.82761e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7748 | 9.7748 | 9.7748 | 0.0 | 86.47 Neigh | 0.60084 | 0.60084 | 0.60084 | 0.0 | 5.32 Comm | 0.22695 | 0.22695 | 0.22695 | 0.0 | 2.01 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.017944 | 0.017944 | 0.017944 | 0.0 | 0.16 Other | | 0.6835 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27715 ave 27715 max 27715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27715 Ave neighs/atom = 238.922 Neighbor list builds = 117 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 : 329464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329464 -233.68752 -233.68752 -57.697308 162.27033 -104.25171 -231.11055 -233.68752 0 329500 -233.689 -233.689 -15.400273 -30.555461 9.6459279 -25.291286 -233.689 0 329600 -233.68912 -233.68912 2.5109181 3.432817 1.0368228 3.0631145 -233.68912 0 329700 -233.68913 -233.68913 -1.107143 -1.4669881 -1.105957 -0.7484839 -233.68913 0 329800 -233.68913 -233.68913 0.025075798 -0.094284144 0.076536016 0.092975521 -233.68913 0 329900 -233.68913 -233.68913 -0.037089917 -0.014976415 -0.051060148 -0.045233187 -233.68913 0 330000 -233.68913 -233.68913 -0.013247609 0.00058515303 -0.028731651 -0.011596328 -233.68913 0 330100 -233.68913 -233.68913 -0.002094016 -0.0056770645 -0.014447235 0.013842251 -233.68913 0 330200 -233.68913 -233.68913 0.0018415598 0.010640075 -0.0088609579 0.0037455619 -233.68913 0 330300 -233.68913 -233.68913 1.4269039e-05 -4.7141292e-06 0.00018004495 -0.0001325237 -233.68913 0 330400 -233.68913 -233.68913 1.0212881e-07 4.7157396e-07 2.081604e-07 -3.7334793e-07 -233.68913 0 330411 -233.68913 -233.68913 -1.1569797e-06 -1.104833e-06 -9.1321741e-07 -1.4528887e-06 -233.68913 0 Loop time of 13.3323 on 1 procs for 947 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.687524996 -233.689129431 -233.689129431 Force two-norm initial, final = 0.668286 4.47026e-09 Force max component initial, final = 0.504563 3.17231e-09 Final line search alpha, max atom move = 1 3.17231e-09 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.604 | 11.604 | 11.604 | 0.0 | 87.04 Neigh | 0.5988 | 0.5988 | 0.5988 | 0.0 | 4.49 Comm | 0.25938 | 0.25938 | 0.25938 | 0.0 | 1.95 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0018933 | 0.0018933 | 0.0018933 | 0.0 | 0.01 Other | | 0.8674 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27711 ave 27711 max 27711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27711 Ave neighs/atom = 238.888 Neighbor list builds = 110 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 : 330411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330411 -233.73223 -233.73223 -40.138153 152.85666 -106.05233 -167.21879 -233.73223 0 330500 -233.73315 -233.73315 -5.0579304 -7.2816922 -3.4926401 -4.399459 -233.73315 0 330600 -233.73316 -233.73316 -0.87807322 -0.33337862 0.13935813 -2.4401992 -233.73316 0 330700 -233.73316 -233.73316 -0.44273037 -1.2083735 -0.081198539 -0.038619043 -233.73316 0 330800 -233.73316 -233.73316 -0.0013712925 -0.01404864 0.010005144 -7.0381826e-05 -233.73316 0 330846 -233.73316 -233.73316 0.0016036917 0.011498725 -0.0052992089 -0.0013884405 -233.73316 0 Loop time of 6.23158 on 1 procs for 435 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.732226414 -233.733156335 -233.733156335 Force two-norm initial, final = 0.553661 2.97811e-05 Force max component initial, final = 0.365018 2.50904e-05 Final line search alpha, max atom move = 1 2.50904e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3503 | 5.3503 | 5.3503 | 0.0 | 85.86 Neigh | 0.33414 | 0.33414 | 0.33414 | 0.0 | 5.36 Comm | 0.16699 | 0.16699 | 0.16699 | 0.0 | 2.68 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.01 Other | | 0.3791 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27711 ave 27711 max 27711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27711 Ave neighs/atom = 238.888 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 : 330846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330846 -233.75425 -233.75425 -20.449155 126.45185 -102.43505 -85.364264 -233.75425 0 330900 -233.75453 -233.75453 -0.23643366 -0.87152575 -0.18602768 0.34825245 -233.75453 0 331000 -233.75453 -233.75453 1.8707126 1.9239593 1.8903784 1.7978002 -233.75453 0 331100 -233.75454 -233.75454 -0.93484249 0.98719454 -1.3228694 -2.4688526 -233.75454 0 331200 -233.75454 -233.75454 -0.22299863 -0.2531581 -0.097849221 -0.31798856 -233.75454 0 331300 -233.75454 -233.75454 -0.0013034637 -0.0043404919 -0.0026043142 0.0030344151 -233.75454 0 331400 -233.75454 -233.75454 2.2310484e-05 -3.4523407e-05 -1.7452084e-05 0.00011890694 -233.75454 0 331439 -233.75454 -233.75454 -3.8841752e-05 -0.0001985153 -0.00060584301 0.00068783305 -233.75454 0 Loop time of 8.23001 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 = -233.75424611 -233.754536436 -233.754536436 Force two-norm initial, final = 0.40392 2.04941e-06 Force max component initial, final = 0.276 1.50137e-06 Final line search alpha, max atom move = 1 1.50137e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2856 | 7.2856 | 7.2856 | 0.0 | 88.53 Neigh | 0.31575 | 0.31575 | 0.31575 | 0.0 | 3.84 Comm | 0.17828 | 0.17828 | 0.17828 | 0.0 | 2.17 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.021622 | 0.021622 | 0.021622 | 0.0 | 0.26 Other | | 0.4285 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27715 ave 27715 max 27715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27715 Ave neighs/atom = 238.922 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 : 331439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331439 -233.74732 -233.74732 10.380901 92.34028 -92.914097 31.716519 -233.74732 0 331500 -233.7474 -233.7474 0.84015189 -3.183184 2.6162022 3.0874375 -233.7474 0 331600 -233.7474 -233.7474 0.35727187 0.21037882 0.021814483 0.83962231 -233.7474 0 331700 -233.7474 -233.7474 -0.16018885 -0.10743815 -0.073863768 -0.29926465 -233.7474 0 331800 -233.7474 -233.7474 -0.088188913 -0.1110244 -0.051766998 -0.10177534 -233.7474 0 331900 -233.7474 -233.7474 -0.0081316237 -0.013499308 -0.0076491292 -0.0032464343 -233.7474 0 332000 -233.7474 -233.7474 -0.0069725354 -0.013807712 -0.014449558 0.0073396639 -233.7474 0 332100 -233.7474 -233.7474 -0.0092059709 -0.0038226512 -0.038950965 0.015155703 -233.7474 0 332200 -233.7474 -233.7474 -0.00013801256 -0.0039609186 0.0010241154 0.0025227654 -233.7474 0 332300 -233.7474 -233.7474 -1.8549242e-05 5.3745857e-06 -1.3215191e-05 -4.780712e-05 -233.7474 0 332400 -233.7474 -233.7474 8.4807249e-09 -2.029674e-08 2.2092304e-08 2.364661e-08 -233.7474 0 332500 -233.7474 -233.7474 -1.5684719e-09 -2.4985733e-09 4.4683784e-10 -2.6536802e-09 -233.7474 0 332533 -233.7474 -233.7474 8.4310831e-09 3.7735307e-09 1.0976614e-08 1.0543104e-08 -233.7474 0 Loop time of 14.8491 on 1 procs for 1094 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.747320858 -233.747404156 -233.747404156 Force two-norm initial, final = 0.295039 3.47042e-11 Force max component initial, final = 0.202788 2.39614e-11 Final line search alpha, max atom move = 1 2.39614e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.187 | 13.187 | 13.187 | 0.0 | 88.80 Neigh | 0.17003 | 0.17003 | 0.17003 | 0.0 | 1.15 Comm | 0.35922 | 0.35922 | 0.35922 | 0.0 | 2.42 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.00 Modify | 0.0022211 | 0.0022211 | 0.0022211 | 0.0 | 0.01 Other | | 1.131 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27716 ave 27716 max 27716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27716 Ave neighs/atom = 238.931 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 : 332533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332533 -233.70887 -233.70887 36.237631 44.51075 -80.023802 144.22594 -233.70887 0 332600 -233.70951 -233.70951 -0.80340039 -0.69501519 0.35960448 -2.0747905 -233.70951 0 332700 -233.70952 -233.70952 0.10705623 -0.499925 0.31284183 0.50825186 -233.70952 0 332800 -233.70952 -233.70952 -0.4892241 -0.6431111 -0.84116587 0.016604667 -233.70952 0 332900 -233.70952 -233.70952 -0.036246573 0.11768888 -0.28446673 0.058038135 -233.70952 0 333000 -233.70952 -233.70952 -0.033863593 -0.21539443 -0.125907 0.23971065 -233.70952 0 333100 -233.70952 -233.70952 0.0028384965 -0.063934605 0.0090447805 0.063405314 -233.70952 0 333200 -233.70952 -233.70952 0.020094587 -0.015547501 0.006268808 0.069562455 -233.70952 0 333300 -233.70952 -233.70952 -0.00022224247 -0.017476857 0.019463311 -0.0026531814 -233.70952 0 333400 -233.70952 -233.70952 -3.5683781e-06 -5.4884346e-06 -5.4159727e-06 1.9927286e-07 -233.70952 0 333500 -233.70952 -233.70952 1.8393461e-09 3.0298906e-08 -2.9881524e-08 5.1006561e-09 -233.70952 0 333562 -233.70952 -233.70952 6.8446361e-09 1.226768e-08 4.4871862e-09 3.7790423e-09 -233.70952 0 Loop time of 14.1311 on 1 procs for 1029 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.708873299 -233.709523516 -233.709523516 Force two-norm initial, final = 0.381641 3.76777e-11 Force max component initial, final = 0.314786 2.67764e-11 Final line search alpha, max atom move = 1 2.67764e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.672 | 12.672 | 12.672 | 0.0 | 89.67 Neigh | 0.34188 | 0.34188 | 0.34188 | 0.0 | 2.42 Comm | 0.30111 | 0.30111 | 0.30111 | 0.0 | 2.13 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0020545 | 0.0020545 | 0.0020545 | 0.0 | 0.01 Other | | 0.8138 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27699 ave 27699 max 27699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27699 Ave neighs/atom = 238.784 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 : 333562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333562 -233.6408 -233.6408 68.919609 -2.5083969 -61.725981 270.99321 -233.6408 0 333600 -233.64268 -233.64268 14.917175 15.866818 27.264203 1.6205047 -233.64268 0 333700 -233.6428 -233.6428 -7.0460268 -4.4781997 -7.5112532 -9.1486276 -233.6428 0 333800 -233.64282 -233.64282 0.87994755 1.0067429 -0.24046744 1.8735672 -233.64282 0 333900 -233.64282 -233.64282 -1.4312768 -1.4437608 -1.3376595 -1.5124101 -233.64282 0 334000 -233.64282 -233.64282 -0.048512126 -0.34714728 0.18351908 0.018091822 -233.64282 0 334100 -233.64282 -233.64282 -0.0063318384 -0.055990416 0.04780735 -0.01081245 -233.64282 0 334200 -233.64282 -233.64282 -0.041228274 -0.073012565 -0.0022742722 -0.048397986 -233.64282 0 334300 -233.64282 -233.64282 0.0010608672 -0.0016126453 0.0030804229 0.001714824 -233.64282 0 334400 -233.64282 -233.64282 0.0006895305 0.00086064529 0.00071676201 0.00049118421 -233.64282 0 334471 -233.64282 -233.64282 -1.9787174e-08 -1.2001306e-07 -9.4532975e-08 1.5518451e-07 -233.64282 0 Loop time of 13.2565 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.640800233 -233.642823614 -233.642823614 Force two-norm initial, final = 0.62361 9.61966e-10 Force max component initial, final = 0.59152 3.38693e-10 Final line search alpha, max atom move = 1 3.38693e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.851 | 10.851 | 10.851 | 0.0 | 81.85 Neigh | 1.0631 | 1.0631 | 1.0631 | 0.0 | 8.02 Comm | 0.47914 | 0.47914 | 0.47914 | 0.0 | 3.61 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0018308 | 0.0018308 | 0.0018308 | 0.0 | 0.01 Other | | 0.8617 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27688 ave 27688 max 27688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27688 Ave neighs/atom = 238.69 Neighbor list builds = 190 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334471 -233.54933 -233.54933 90.57217 -48.393237 -46.701226 366.81097 -233.54933 0 334500 -233.55265 -233.55265 7.2476988 7.2808433 6.1795933 8.2826597 -233.55265 0 334600 -233.55297 -233.55297 -1.0333322 10.369403 -11.739183 -1.7302168 -233.55297 0 334700 -233.55299 -233.55299 3.2388584 1.9608349 4.3996865 3.3560538 -233.55299 0 334800 -233.55299 -233.55299 -0.01047001 0.38687333 -0.46362588 0.045342522 -233.55299 0 334900 -233.553 -233.553 0.051674713 0.077814041 0.055599444 0.021610653 -233.553 0 335000 -233.553 -233.553 0.021693943 -0.007101654 0.0084244458 0.063759036 -233.553 0 335100 -233.553 -233.553 0.0071290118 0.0095333669 0.015455446 -0.0036017773 -233.553 0 335200 -233.553 -233.553 0.0016060591 0.006510219 0.011193388 -0.012885429 -233.553 0 335224 -233.553 -233.553 -0.0041531872 -0.012235514 0.009108959 -0.009333007 -233.553 0 Loop time of 10.9229 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.549331565 -233.552995197 -233.552995197 Force two-norm initial, final = 0.837489 3.95286e-05 Force max component initial, final = 0.800807 2.67223e-05 Final line search alpha, max atom move = 1 2.67223e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0557 | 9.0557 | 9.0557 | 0.0 | 82.91 Neigh | 0.7972 | 0.7972 | 0.7972 | 0.0 | 7.30 Comm | 0.29601 | 0.29601 | 0.29601 | 0.0 | 2.71 Output | 0.020644 | 0.020644 | 0.020644 | 0.0 | 0.19 Modify | 0.0015235 | 0.0015235 | 0.0015235 | 0.0 | 0.01 Other | | 0.7518 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 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 : 335224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335224 -233.44296 -233.44296 104.39565 -91.908419 -33.277847 438.37321 -233.44296 0 335300 -233.44785 -233.44785 0.97166861 -7.5051163 7.2689579 3.1511643 -233.44785 0 335400 -233.44799 -233.44799 -0.72203976 -7.5206038 1.5908587 3.7636258 -233.44799 0 335500 -233.448 -233.448 -0.273024 -0.21477581 -0.3721448 -0.23215141 -233.448 0 335600 -233.448 -233.448 -0.015314733 -0.012327364 -0.02720313 -0.0064137067 -233.448 0 335700 -233.448 -233.448 0.033400052 -0.027978383 0.068778033 0.059400505 -233.448 0 335800 -233.448 -233.448 -0.0061538088 -0.0063107584 -0.0053717067 -0.0067789612 -233.448 0 335900 -233.448 -233.448 -0.0014981361 -0.0024111419 -0.003708288 0.0016250214 -233.448 0 336000 -233.448 -233.448 -0.00015154581 -0.00074714846 0.00067328731 -0.00038077629 -233.448 0 336086 -233.448 -233.448 -7.6907109e-09 -1.2346213e-07 1.5607194e-07 -5.5681944e-08 -233.448 0 Loop time of 12.2455 on 1 procs for 862 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.442958627 -233.447997123 -233.447997123 Force two-norm initial, final = 1.0079 5.24842e-10 Force max component initial, final = 0.957268 3.40896e-10 Final line search alpha, max atom move = 1 3.40896e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.223 | 10.223 | 10.223 | 0.0 | 83.48 Neigh | 0.72249 | 0.72249 | 0.72249 | 0.0 | 5.90 Comm | 0.29244 | 0.29244 | 0.29244 | 0.0 | 2.39 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0017269 | 0.0017269 | 0.0017269 | 0.0 | 0.01 Other | | 1.006 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 Neighbor list builds = 124 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 : 336086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336086 -233.33003 -233.33003 118.64462 -114.82724 -15.980384 486.74148 -233.33003 0 336100 -233.33479 -233.33479 -136.11443 -66.585013 -113.58093 -228.17735 -233.33479 0 336200 -233.33588 -233.33588 -0.47595664 -0.49831726 4.8250511 -5.7546037 -233.33588 0 336300 -233.33592 -233.33592 1.8233141 1.5686491 -0.21706683 4.1183601 -233.33592 0 336400 -233.33593 -233.33593 -0.46555747 -1.0403531 0.064181503 -0.42050085 -233.33593 0 336500 -233.33594 -233.33594 -1.776617 -4.556287 0.62215414 -1.3957182 -233.33594 0 336600 -233.33594 -233.33594 -0.008303501 -0.0016721785 -0.0081880437 -0.015050281 -233.33594 0 336700 -233.33594 -233.33594 -0.001278942 0.0018011137 -0.0031377656 -0.0025001742 -233.33594 0 336800 -233.33594 -233.33594 0.00015235925 -0.0035543652 -0.0016289979 0.0056404408 -233.33594 0 336848 -233.33594 -233.33594 1.3279732e-06 3.2008764e-05 3.6101726e-05 -6.412657e-05 -233.33594 0 Loop time of 11.2239 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 = -233.330033769 -233.335935662 -233.335935662 Force two-norm initial, final = 1.12149 2.8629e-07 Force max component initial, final = 1.06318 1.40048e-07 Final line search alpha, max atom move = 1 1.40048e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1495 | 9.1495 | 9.1495 | 0.0 | 81.52 Neigh | 1.0083 | 1.0083 | 1.0083 | 0.0 | 8.98 Comm | 0.43782 | 0.43782 | 0.43782 | 0.0 | 3.90 Output | 0.041131 | 0.041131 | 0.041131 | 0.0 | 0.37 Modify | 0.0015428 | 0.0015428 | 0.0015428 | 0.0 | 0.01 Other | | 0.5855 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 174 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 : 336848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336848 -233.21801 -233.21801 124.22079 -125.60573 -4.4162385 502.68434 -233.21801 0 336900 -233.22383 -233.22383 -0.62276132 -3.6250785 4.0970056 -2.3402111 -233.22383 0 337000 -233.22404 -233.22404 -2.7097211 0.91466186 -11.181717 2.1378919 -233.22404 0 337100 -233.22405 -233.22405 0.41632049 0.97680448 -0.22965909 0.50181607 -233.22405 0 337200 -233.22405 -233.22405 -0.15462136 -0.2947083 0.10188438 -0.27104017 -233.22405 0 337300 -233.22405 -233.22405 -0.00073525894 0.0051499365 0.2279853 -0.23534102 -233.22405 0 337400 -233.22405 -233.22405 -0.013924717 -0.099187073 0.12711196 -0.06969904 -233.22405 0 337500 -233.22405 -233.22405 0.0065147811 -0.010092389 0.017912987 0.011723745 -233.22405 0 337600 -233.22405 -233.22405 -1.0832308e-05 -0.0012697713 0.00097264092 0.00026463345 -233.22405 0 337650 -233.22405 -233.22405 -4.2184568e-06 -6.4490168e-06 -4.8331434e-06 -1.3732101e-06 -233.22405 0 Loop time of 11.4378 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.218014426 -233.224046924 -233.224046924 Force two-norm initial, final = 1.16025 2.42939e-08 Force max component initial, final = 1.09836 1.4099e-08 Final line search alpha, max atom move = 1 1.4099e-08 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9384 | 9.9384 | 9.9384 | 0.0 | 86.89 Neigh | 0.55216 | 0.55216 | 0.55216 | 0.0 | 4.83 Comm | 0.31269 | 0.31269 | 0.31269 | 0.0 | 2.73 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.017986 | 0.017986 | 0.017986 | 0.0 | 0.16 Other | | 0.6163 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 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 : 337650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337650 -233.11272 -233.11272 118.69886 -129.12089 2.0440176 483.17346 -233.11272 0 337700 -233.11787 -233.11787 0.52338648 12.691809 -6.1107166 -5.0109334 -233.11787 0 337800 -233.11817 -233.11817 2.5257171 3.8091407 0.48574621 3.2822643 -233.11817 0 337900 -233.11818 -233.11818 -0.74132909 -0.88197442 -0.97045852 -0.37155433 -233.11818 0 338000 -233.11818 -233.11818 -0.44435639 -0.90063969 -0.57497506 0.14254559 -233.11818 0 338100 -233.11818 -233.11818 0.00083734915 -6.4242927e-05 0.00044267578 0.0021336146 -233.11818 0 338200 -233.11818 -233.11818 3.6545402e-05 -9.104553e-05 5.9959481e-05 0.00014072225 -233.11818 0 338300 -233.11818 -233.11818 2.6008121e-06 -9.9030133e-06 -5.2667744e-06 2.2972224e-05 -233.11818 0 338400 -233.11818 -233.11818 1.6881495e-08 6.3811253e-08 3.3058129e-08 -4.6224896e-08 -233.11818 0 338450 -233.11818 -233.11818 -7.6224401e-09 -1.2704655e-08 -6.6374896e-09 -3.5251752e-09 -233.11818 0 Loop time of 11.4214 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 = -233.112718983 -233.118180442 -233.118180442 Force two-norm initial, final = 1.11949 3.46331e-11 Force max component initial, final = 1.0561 2.77844e-11 Final line search alpha, max atom move = 1 2.77844e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8121 | 9.8121 | 9.8121 | 0.0 | 85.91 Neigh | 0.75166 | 0.75166 | 0.75166 | 0.0 | 6.58 Comm | 0.26082 | 0.26082 | 0.26082 | 0.0 | 2.28 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 0.01 Other | | 0.5949 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 130 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 : 338450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338450 -233.01804 -233.01804 103.86856 -126.87228 3.8031958 434.67475 -233.01804 0 338500 -233.02229 -233.02229 -24.732287 -53.416597 -19.110313 -1.6699517 -233.02229 0 338600 -233.02247 -233.02247 1.1968358 1.6671441 1.0512298 0.87213351 -233.02247 0 338700 -233.02248 -233.02248 -0.13507708 -0.53129596 0.14615136 -0.020086621 -233.02248 0 338800 -233.02248 -233.02248 -0.16986321 0.25599098 -0.41152099 -0.35405964 -233.02248 0 338900 -233.02248 -233.02248 -0.00053078225 0.00099056937 0.0016765337 -0.0042594498 -233.02248 0 338982 -233.02248 -233.02248 -1.041408e-05 -3.5676226e-05 -1.7229188e-05 2.1663173e-05 -233.02248 0 Loop time of 7.81552 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 = -233.018038305 -233.022478088 -233.022478088 Force two-norm initial, final = 1.01383 4.87573e-07 Force max component initial, final = 0.950422 1.21276e-07 Final line search alpha, max atom move = 1 1.21276e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5116 | 6.5116 | 6.5116 | 0.0 | 83.32 Neigh | 0.46165 | 0.46165 | 0.46165 | 0.0 | 5.91 Comm | 0.15222 | 0.15222 | 0.15222 | 0.0 | 1.95 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.01 Other | | 0.6888 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27655 ave 27655 max 27655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27655 Ave neighs/atom = 238.405 Neighbor list builds = 120 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 : 338982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338982 -232.93638 -232.93638 93.497012 -107.51281 7.0278503 380.97599 -232.93638 0 339000 -232.93921 -232.93921 2.9264936 33.583509 -33.666509 8.8624805 -232.93921 0 339100 -232.93973 -232.93973 -15.534162 -17.277299 -8.8855979 -20.439589 -232.93973 0 339200 -232.93974 -232.93974 -1.4435976 0.14615296 0.68637007 -5.1633158 -232.93974 0 339300 -232.93974 -232.93974 1.2149153 0.47871096 2.8005208 0.36551416 -232.93974 0 339400 -232.93975 -232.93975 -0.11366858 -0.18659178 0.039734139 -0.19414811 -232.93975 0 339500 -232.93975 -232.93975 0.0403452 0.069910623 -0.053472862 0.10459784 -232.93975 0 339600 -232.93975 -232.93975 -0.087598103 -0.10295532 -0.089237468 -0.070601517 -232.93975 0 339700 -232.93975 -232.93975 0.0084010616 -0.025457357 -0.0049109141 0.055571456 -232.93975 0 339800 -232.93975 -232.93975 0.0038884283 0.0049729412 0.01366354 -0.006971196 -232.93975 0 339900 -232.93975 -232.93975 -8.2027973e-05 1.6279899e-05 -7.08151e-05 -0.00019154872 -232.93975 0 340000 -232.93975 -232.93975 4.5532583e-08 3.334694e-07 -1.3609387e-06 1.1640671e-06 -232.93975 0 340100 -232.93975 -232.93975 -1.1135052e-07 -1.8057772e-07 -3.0398916e-07 1.5051531e-07 -232.93975 0 340200 -232.93975 -232.93975 3.4927402e-09 -1.9001286e-10 -8.3704887e-09 1.9038722e-08 -232.93975 0 340237 -232.93975 -232.93975 7.5006822e-09 -5.195633e-09 1.1409177e-08 1.6288502e-08 -232.93975 0 Loop time of 17.6136 on 1 procs for 1255 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.936383511 -232.939746677 -232.939746677 Force two-norm initial, final = 0.886301 4.59278e-11 Force max component initial, final = 0.833268 3.56237e-11 Final line search alpha, max atom move = 1 3.56237e-11 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.034 | 15.034 | 15.034 | 0.0 | 85.36 Neigh | 0.78235 | 0.78235 | 0.78235 | 0.0 | 4.44 Comm | 0.37584 | 0.37584 | 0.37584 | 0.0 | 2.13 Output | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.00 Modify | 0.0025055 | 0.0025055 | 0.0025055 | 0.0 | 0.01 Other | | 1.418 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27745 ave 27745 max 27745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27745 Ave neighs/atom = 239.181 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340237 -232.86976 -232.86976 76.149214 -95.269575 8.7653449 314.95187 -232.86976 0 340300 -232.87196 -232.87196 -0.34556931 -0.5338107 -2.0174443 1.514547 -232.87196 0 340400 -232.87203 -232.87203 -2.8239754 -0.086160417 -1.6893603 -6.6964054 -232.87203 0 340500 -232.87203 -232.87203 1.5077843 1.5953285 1.020071 1.9079535 -232.87203 0 340600 -232.87203 -232.87203 0.055293374 -0.38153737 0.41093127 0.13648622 -232.87203 0 340700 -232.87203 -232.87203 0.00096857414 0.0056027079 -0.0044429519 0.0017459664 -232.87203 0 340791 -232.87203 -232.87203 -1.155787e-05 0.00014079031 -0.00011445747 -6.100645e-05 -232.87203 0 Loop time of 7.90268 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 = -232.869757245 -232.872034203 -232.872034203 Force two-norm initial, final = 0.736495 4.23619e-07 Force max component initial, final = 0.689057 3.08132e-07 Final line search alpha, max atom move = 1 3.08132e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7039 | 6.7039 | 6.7039 | 0.0 | 84.83 Neigh | 0.51794 | 0.51794 | 0.51794 | 0.0 | 6.55 Comm | 0.15504 | 0.15504 | 0.15504 | 0.0 | 1.96 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.021577 | 0.021577 | 0.021577 | 0.0 | 0.27 Other | | 0.5041 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27734 ave 27734 max 27734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27734 Ave neighs/atom = 239.086 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 : 340791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340791 -232.81917 -232.81917 59.036556 -71.811521 7.9056355 241.01555 -232.81917 0 340800 -232.82014 -232.82014 -103.77259 -152.61202 -28.271634 -130.43411 -232.82014 0 340900 -232.8205 -232.8205 0.74403257 0.16648258 1.0676101 0.99800501 -232.8205 0 341000 -232.8205 -232.8205 0.19479798 -0.077101773 0.051185225 0.6103105 -232.8205 0 341100 -232.8205 -232.8205 0.37287941 0.70915816 0.48217459 -0.07269451 -232.8205 0 341200 -232.82051 -232.82051 -0.44219301 -0.72086806 -0.42046031 -0.18525068 -232.82051 0 341300 -232.82051 -232.82051 -0.053900206 -0.19376605 0.050416302 -0.018350869 -232.82051 0 341400 -232.82051 -232.82051 -0.10471931 -0.22589645 -0.055220379 -0.033041105 -232.82051 0 341500 -232.82051 -232.82051 9.5030525e-05 0.0092274264 0.0049759571 -0.013918292 -232.82051 0 341600 -232.82051 -232.82051 0.0022211138 0.00090572143 0.0032910459 0.002466574 -232.82051 0 341700 -232.82051 -232.82051 4.4736143e-05 -6.2281797e-05 7.040989e-05 0.00012608034 -232.82051 0 341713 -232.82051 -232.82051 -7.8750552e-06 -0.00010018421 9.2946538e-06 6.7264393e-05 -232.82051 0 Loop time of 12.5772 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.819170099 -232.820505518 -232.820505518 Force two-norm initial, final = 0.562994 2.6763e-07 Force max component initial, final = 0.527424 2.19296e-07 Final line search alpha, max atom move = 1 2.19296e-07 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.368 | 11.368 | 11.368 | 0.0 | 90.38 Neigh | 0.16738 | 0.16738 | 0.16738 | 0.0 | 1.33 Comm | 0.18377 | 0.18377 | 0.18377 | 0.0 | 1.46 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.022285 | 0.022285 | 0.022285 | 0.0 | 0.18 Other | | 0.8358 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27708 ave 27708 max 27708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27708 Ave neighs/atom = 238.862 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 : 341713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341713 -232.78527 -232.78527 40.154297 -50.578065 4.5642108 166.47675 -232.78527 0 341800 -232.78588 -232.78588 1.2320556 1.0038305 2.220907 0.4714293 -232.78588 0 341900 -232.78589 -232.78589 0.51790597 1.0529287 0.95468915 -0.45389994 -232.78589 0 342000 -232.78589 -232.78589 -0.20353726 -0.11878109 0.30633816 -0.79816884 -232.78589 0 342100 -232.78589 -232.78589 -0.12151089 -0.33354527 -0.015197989 -0.015789423 -232.78589 0 342200 -232.78589 -232.78589 0.054029611 0.061310075 0.084227828 0.016550929 -232.78589 0 342300 -232.78589 -232.78589 1.4999455e-05 1.9330755e-05 6.1740664e-07 2.5050204e-05 -232.78589 0 342400 -232.78589 -232.78589 4.8096951e-06 1.6093551e-05 -4.1055471e-05 3.9391005e-05 -232.78589 0 342500 -232.78589 -232.78589 4.6375371e-08 5.5123299e-08 2.6819132e-08 5.7183682e-08 -232.78589 0 342600 -232.78589 -232.78589 -4.8651972e-09 -2.0747568e-09 -3.9014047e-09 -8.61943e-09 -232.78589 0 342615 -232.78589 -232.78589 2.5196928e-09 2.0026698e-09 3.3949013e-09 2.1615072e-09 -232.78589 0 Loop time of 12.3972 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 = -232.785268489 -232.785886733 -232.785886733 Force two-norm initial, final = 0.389048 1.21441e-11 Force max component initial, final = 0.364376 7.43132e-12 Final line search alpha, max atom move = 1 7.43132e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.067 | 11.067 | 11.067 | 0.0 | 89.27 Neigh | 0.27196 | 0.27196 | 0.27196 | 0.0 | 2.19 Comm | 0.23251 | 0.23251 | 0.23251 | 0.0 | 1.88 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0018463 | 0.0018463 | 0.0018463 | 0.0 | 0.01 Other | | 0.8233 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27728 ave 27728 max 27728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27728 Ave neighs/atom = 239.034 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342615 -232.76825 -232.76825 21.101092 -23.575195 3.9527119 82.92576 -232.76825 0 342700 -232.76842 -232.76842 0.82539245 -1.0896714 7.7874275 -4.2215787 -232.76842 0 342800 -232.76842 -232.76842 -0.047369685 -0.065637672 0.15890519 -0.23537658 -232.76842 0 342900 -232.76842 -232.76842 -0.0063041949 -0.018099251 -0.0028635173 0.002050184 -232.76842 0 343000 -232.76842 -232.76842 -0.0031680487 0.011442678 -0.009530635 -0.011416189 -232.76842 0 343100 -232.76842 -232.76842 -3.4086333e-06 -3.7469557e-06 -7.8400473e-07 -5.6949394e-06 -232.76842 0 343200 -232.76842 -232.76842 -1.3231992e-07 -1.2821854e-07 -9.3083216e-08 -1.75658e-07 -232.76842 0 343300 -232.76842 -232.76842 -4.8535191e-10 -9.7066582e-10 -6.1088304e-10 1.2549314e-10 -232.76842 0 343345 -232.76842 -232.76842 -5.3272324e-10 -1.7335913e-09 -1.9370047e-09 2.0724263e-09 -232.76842 0 Loop time of 9.94251 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 = -232.768254427 -232.768424452 -232.768424452 Force two-norm initial, final = 0.193225 7.40058e-12 Force max component initial, final = 0.181527 4.53658e-12 Final line search alpha, max atom move = 1 4.53658e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8808 | 8.8808 | 8.8808 | 0.0 | 89.32 Neigh | 0.22637 | 0.22637 | 0.22637 | 0.0 | 2.28 Comm | 0.16055 | 0.16055 | 0.16055 | 0.0 | 1.61 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0015121 | 0.0015121 | 0.0015121 | 0.0 | 0.02 Other | | 0.673 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27696 ave 27696 max 27696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27696 Ave neighs/atom = 238.759 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 : 343345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343345 -232.7684 -232.7684 2.6608616 3.2893652 0.75849976 3.9347197 -232.7684 0 343400 -232.76841 -232.76841 1.2456419 1.0882127 0.37266466 2.2760482 -232.76841 0 343500 -232.76841 -232.76841 -0.16444325 0.37376145 0.070631303 -0.93772251 -232.76841 0 343600 -232.76841 -232.76841 0.36875976 0.044800361 0.51606951 0.54540941 -232.76841 0 343700 -232.76841 -232.76841 0.60332004 0.22532157 0.93056475 0.65407381 -232.76841 0 343765 -232.76841 -232.76841 0.0064165156 0.0093913823 1.4046167e-05 0.0098441183 -232.76841 0 Loop time of 5.67453 on 1 procs for 420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.76839581 -232.768406538 -232.768406538 Force two-norm initial, final = 0.0157688 4.43053e-05 Force max component initial, final = 0.00861385 2.15507e-05 Final line search alpha, max atom move = 1 2.15507e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0415 | 5.0415 | 5.0415 | 0.0 | 88.84 Neigh | 0.073843 | 0.073843 | 0.073843 | 0.0 | 1.30 Comm | 0.1784 | 0.1784 | 0.1784 | 0.0 | 3.14 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.01716 | 0.01716 | 0.01716 | 0.0 | 0.30 Other | | 0.3635 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27693 ave 27693 max 27693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27693 Ave neighs/atom = 238.733 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343765 -232.78562 -232.78562 -16.264255 26.742096 -2.168764 -73.366096 -232.78562 0 343800 -232.78576 -232.78576 -0.61377537 -4.4395809 2.1129638 0.48529102 -232.78576 0 343900 -232.78577 -232.78577 0.13881686 -0.0081092436 0.28828869 0.13627114 -232.78577 0 344000 -232.78577 -232.78577 -0.019437389 -0.06564859 0.035880751 -0.028544327 -232.78577 0 344100 -232.78577 -232.78577 -0.0024012903 -0.011490289 0.012708516 -0.0084220977 -232.78577 0 344200 -232.78577 -232.78577 -0.00040228416 -0.0018888925 0.0041181616 -0.0034361215 -232.78577 0 344247 -232.78577 -232.78577 5.504358e-06 -5.1087417e-05 9.0832605e-05 -2.3232114e-05 -232.78577 0 Loop time of 6.60592 on 1 procs for 482 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.785617491 -232.785771204 -232.785771204 Force two-norm initial, final = 0.175452 2.36183e-07 Force max component initial, final = 0.160613 1.98843e-07 Final line search alpha, max atom move = 1 1.98843e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7856 | 5.7856 | 5.7856 | 0.0 | 87.58 Neigh | 0.19647 | 0.19647 | 0.19647 | 0.0 | 2.97 Comm | 0.16698 | 0.16698 | 0.16698 | 0.0 | 2.53 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.01 Other | | 0.4557 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27691 ave 27691 max 27691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27691 Ave neighs/atom = 238.716 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 : 344247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344247 -232.81975 -232.81975 -38.052587 45.944026 -2.9104173 -157.19137 -232.81975 0 344300 -232.82033 -232.82033 -1.1770161 -1.3155949 -1.7683903 -0.44706314 -232.82033 0 344400 -232.82034 -232.82034 -1.2491212 -0.49581546 0.39033938 -3.6418876 -232.82034 0 344500 -232.82035 -232.82035 1.5694381 0.42454331 2.949028 1.3347431 -232.82035 0 344600 -232.82035 -232.82035 0.76608414 2.0797384 -2.7911454 3.0096595 -232.82035 0 344700 -232.82035 -232.82035 -0.0089926729 -0.1404246 0.14165265 -0.028206067 -232.82035 0 344800 -232.82035 -232.82035 -0.051173817 0.0077553287 -0.089317342 -0.071959437 -232.82035 0 344900 -232.82035 -232.82035 -0.063241624 -0.083016059 -0.13496442 0.028255603 -232.82035 0 345000 -232.82035 -232.82035 3.9699241e-05 -0.0008878984 0.0034462286 -0.0024392325 -232.82035 0 345100 -232.82035 -232.82035 4.3564992e-05 0.00011817179 -6.2420249e-05 7.4943431e-05 -232.82035 0 345200 -232.82035 -232.82035 -1.9860359e-08 1.7545768e-08 -5.5914876e-09 -7.1535358e-08 -232.82035 0 345300 -232.82035 -232.82035 9.0120575e-10 1.1652821e-09 6.7258265e-10 8.6575245e-10 -232.82035 0 345327 -232.82035 -232.82035 -5.5806878e-11 -2.5950027e-10 -7.5920875e-10 8.5128838e-10 -232.82035 0 Loop time of 14.8029 on 1 procs for 1080 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.819748426 -232.820349649 -232.820349649 Force two-norm initial, final = 0.36657 4.01778e-12 Force max component initial, final = 0.344103 1.86357e-12 Final line search alpha, max atom move = 1 1.86357e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.978 | 12.978 | 12.978 | 0.0 | 87.67 Neigh | 0.35621 | 0.35621 | 0.35621 | 0.0 | 2.41 Comm | 0.47959 | 0.47959 | 0.47959 | 0.0 | 3.24 Output | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.00 Modify | 0.0021496 | 0.0021496 | 0.0021496 | 0.0 | 0.01 Other | | 0.9863 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27717 ave 27717 max 27717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27717 Ave neighs/atom = 238.94 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 : 345327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345327 -232.87054 -232.87054 -55.663862 69.740194 -6.3281242 -230.40366 -232.87054 0 345400 -232.87179 -232.87179 -5.342753 -18.641394 -3.7422906 6.3554256 -232.87179 0 345500 -232.87183 -232.87183 1.0465906 1.8823749 0.92359154 0.33380532 -232.87183 0 345600 -232.87183 -232.87183 0.17555834 -0.041624696 0.21672232 0.3515774 -232.87183 0 345700 -232.87183 -232.87183 -0.082313252 0.001670817 0.097853285 -0.34646386 -232.87183 0 345800 -232.87183 -232.87183 0.00096023508 -0.00047913032 0.0061730709 -0.0028132354 -232.87183 0 345900 -232.87183 -232.87183 0.00016430032 0.00055038517 -0.00068379102 0.00062630682 -232.87183 0 346000 -232.87183 -232.87183 -6.6170205e-05 -0.00014730363 -6.2164478e-05 1.0957497e-05 -232.87183 0 346100 -232.87183 -232.87183 -1.9364466e-08 -8.2702186e-09 -2.832643e-09 -4.6990536e-08 -232.87183 0 346171 -232.87183 -232.87183 8.7027682e-10 2.2526526e-09 7.8468788e-10 -4.2651007e-10 -232.87183 0 Loop time of 11.7945 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.870539321 -232.87183218 -232.87183218 Force two-norm initial, final = 0.5388 9.57644e-12 Force max component initial, final = 0.504305 4.92923e-12 Final line search alpha, max atom move = 1 4.92923e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.248 | 10.248 | 10.248 | 0.0 | 86.89 Neigh | 0.46083 | 0.46083 | 0.46083 | 0.0 | 3.91 Comm | 0.3997 | 0.3997 | 0.3997 | 0.0 | 3.39 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.0017614 | 0.0017614 | 0.0017614 | 0.0 | 0.01 Other | | 0.6838 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27756 ave 27756 max 27756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27756 Ave neighs/atom = 239.276 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346171 -232.9374 -232.9374 -69.552784 92.157816 -9.2805481 -291.53562 -232.9374 0 346200 -232.93939 -232.93939 0.49054197 0.095667401 -6.3794161 7.7553746 -232.93939 0 346300 -232.93957 -232.93957 1.046727 -0.69102052 1.7527017 2.0784999 -232.93957 0 346400 -232.93958 -232.93958 -0.70504127 -1.5048453 0.65092752 -1.261206 -232.93958 0 346500 -232.93958 -232.93958 0.78612003 0.85526155 1.1782292 0.32486938 -232.93958 0 346600 -232.93958 -232.93958 0.04538357 -0.088280506 0.0063048316 0.21812638 -232.93958 0 346700 -232.93958 -232.93958 0.12095084 -0.0081810773 0.11201456 0.25901904 -232.93958 0 346800 -232.93958 -232.93958 0.0029017983 0.0076984938 0.0054067477 -0.0043998465 -232.93958 0 346900 -232.93958 -232.93958 0.061711658 0.065269902 0.11207574 0.0077893279 -232.93958 0 347000 -232.93958 -232.93958 0.0041425848 0.007785337 0.001906992 0.0027354253 -232.93958 0 347100 -232.93958 -232.93958 0.0018242261 0.0068995752 -0.0015846505 0.00015775372 -232.93958 0 347200 -232.93958 -232.93958 -0.00035784467 0.00078728576 -0.0015661887 -0.0002946311 -232.93958 0 347263 -232.93958 -232.93958 0.00076520742 0.0007838401 0.00078042664 0.00073135552 -232.93958 0 Loop time of 15.0063 on 1 procs for 1092 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.937397997 -232.939579196 -232.939579196 Force two-norm initial, final = 0.684813 2.94596e-06 Force max component initial, final = 0.637987 1.71471e-06 Final line search alpha, max atom move = 1 1.71471e-06 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.438 | 13.438 | 13.438 | 0.0 | 89.55 Neigh | 0.4232 | 0.4232 | 0.4232 | 0.0 | 2.82 Comm | 0.29705 | 0.29705 | 0.29705 | 0.0 | 1.98 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.05932 | 0.05932 | 0.05932 | 0.0 | 0.40 Other | | 0.788 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27761 ave 27761 max 27761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27761 Ave neighs/atom = 239.319 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 : 347263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347263 -233.01917 -233.01917 -85.942622 99.527912 -3.3179941 -354.03778 -233.01917 0 347300 -233.02221 -233.02221 -8.1545776 -7.426839 -11.030238 -6.0066555 -233.02221 0 347400 -233.02239 -233.02239 0.57936511 0.69664626 -0.14721395 1.188663 -233.02239 0 347500 -233.02239 -233.02239 0.85973132 0.77074442 0.86368966 0.94475987 -233.02239 0 347600 -233.02239 -233.02239 0.19958548 0.11475006 0.39825788 0.085748508 -233.02239 0 347700 -233.02239 -233.02239 0.01760107 0.023733605 0.027675227 0.0013943765 -233.02239 0 347800 -233.02239 -233.02239 0.00028932161 0.00014032151 0.0012805961 -0.0005529528 -233.02239 0 347900 -233.02239 -233.02239 -2.9727132e-07 -2.0291359e-06 8.4157067e-07 2.9575124e-07 -233.02239 0 348000 -233.02239 -233.02239 6.7335423e-08 -1.46433e-07 2.5776015e-07 9.067912e-08 -233.02239 0 348075 -233.02239 -233.02239 2.0254282e-08 9.8031916e-08 8.1628729e-09 -4.5431943e-08 -233.02239 0 Loop time of 11.3888 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.019171998 -233.022394587 -233.022394587 Force two-norm initial, final = 0.823367 2.37442e-10 Force max component initial, final = 0.774576 2.14385e-10 Final line search alpha, max atom move = 1 2.14385e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8958 | 9.8958 | 9.8958 | 0.0 | 86.89 Neigh | 0.45469 | 0.45469 | 0.45469 | 0.0 | 3.99 Comm | 0.2792 | 0.2792 | 0.2792 | 0.0 | 2.45 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.022136 | 0.022136 | 0.022136 | 0.0 | 0.19 Other | | 0.7368 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 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 : 348075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348075 -233.11409 -233.11409 -98.149654 113.2504 -3.4219699 -404.27739 -233.11409 0 348100 -233.11781 -233.11781 -5.8737702 2.2164271 23.999899 -43.837636 -233.11781 0 348200 -233.11831 -233.11831 0.81605849 -0.3183063 1.1099116 1.6565701 -233.11831 0 348300 -233.11832 -233.11832 0.64454668 0.50583896 0.50492246 0.92287862 -233.11832 0 348400 -233.11832 -233.11832 0.034630571 0.095645805 -0.35550422 0.36375013 -233.11832 0 348500 -233.11832 -233.11832 -0.069479418 0.0014000182 -0.026866398 -0.18297188 -233.11832 0 348600 -233.11832 -233.11832 0.0027271844 -0.0095929744 -0.025010725 0.042785252 -233.11832 0 348700 -233.11832 -233.11832 -0.00075722896 -0.00083671812 -0.00064625997 -0.00078870879 -233.11832 0 348705 -233.11832 -233.11832 3.0793956e-05 -2.8141933e-05 -4.8140291e-05 0.00016866409 -233.11832 0 Loop time of 8.98302 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.114089437 -233.1183208 -233.1183208 Force two-norm initial, final = 0.939842 6.2006e-07 Force max component initial, final = 0.88423 3.68934e-07 Final line search alpha, max atom move = 1 3.68934e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.577 | 7.577 | 7.577 | 0.0 | 84.35 Neigh | 0.57071 | 0.57071 | 0.57071 | 0.0 | 6.35 Comm | 0.17213 | 0.17213 | 0.17213 | 0.0 | 1.92 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.01 Other | | 0.6616 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27671 ave 27671 max 27671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27671 Ave neighs/atom = 238.543 Neighbor list builds = 101 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 : 348705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348705 -233.21934 -233.21934 -101.91708 121.12071 0.48193722 -427.3539 -233.21934 0 348800 -233.22432 -233.22432 -3.4178647 -10.546114 -4.1481331 4.4406533 -233.22432 0 348900 -233.22434 -233.22434 1.5905872 2.7898038 3.4392663 -1.4573083 -233.22434 0 349000 -233.22435 -233.22435 -0.66141978 1.21203 -1.9122059 -1.2840835 -233.22435 0 349100 -233.22436 -233.22436 -1.2580822 -1.335458 -1.2873554 -1.1514333 -233.22436 0 349200 -233.22436 -233.22436 0.066564817 0.056336129 0.098910547 0.044447774 -233.22436 0 349300 -233.22436 -233.22436 0.037968299 0.060326224 -0.009619382 0.063198053 -233.22436 0 349400 -233.22436 -233.22436 0.0015587593 0.002029764 -0.00013835306 0.0027848668 -233.22436 0 349500 -233.22436 -233.22436 5.1019119e-07 -5.2904194e-06 5.3787115e-06 1.4422815e-06 -233.22436 0 349600 -233.22436 -233.22436 9.7585973e-10 1.7513576e-10 1.0826825e-09 1.669761e-09 -233.22436 0 349684 -233.22436 -233.22436 9.2006802e-10 3.0066775e-10 1.2223102e-09 1.2372261e-09 -233.22436 0 Loop time of 13.998 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.219336954 -233.224361889 -233.224361889 Force two-norm initial, final = 0.995459 6.02584e-12 Force max component initial, final = 0.934401 2.70549e-12 Final line search alpha, max atom move = 1 2.70549e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.018 | 12.018 | 12.018 | 0.0 | 85.85 Neigh | 0.74507 | 0.74507 | 0.74507 | 0.0 | 5.32 Comm | 0.39122 | 0.39122 | 0.39122 | 0.0 | 2.79 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0019753 | 0.0019753 | 0.0019753 | 0.0 | 0.01 Other | | 0.8417 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 154 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 : 349684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349684 -233.33069 -233.33069 -106.3065 116.72521 7.6517938 -443.29649 -233.33069 0 349700 -233.33545 -233.33545 -14.854182 -16.858284 -26.857899 -0.84636215 -233.33545 0 349800 -233.33616 -233.33616 1.0372164 -0.28240075 0.81283421 2.5812158 -233.33616 0 349900 -233.33619 -233.33619 -2.1502002 -0.57638405 -4.1091272 -1.7650892 -233.33619 0 350000 -233.3362 -233.3362 0.07553722 0.13481065 0.049256569 0.042544442 -233.3362 0 350100 -233.3362 -233.3362 -0.02017206 0.0063239632 -0.028708541 -0.038131601 -233.3362 0 350200 -233.3362 -233.3362 -0.0028840066 0.0021352817 -0.012119619 0.0013323172 -233.3362 0 350300 -233.3362 -233.3362 -0.0003568432 0.00034863818 -0.00097217407 -0.00044699372 -233.3362 0 350400 -233.3362 -233.3362 -2.5874938e-05 -2.6102391e-05 -2.5499322e-05 -2.6023103e-05 -233.3362 0 350500 -233.3362 -233.3362 -2.4165958e-08 -1.0259986e-07 -2.7557788e-09 3.2857768e-08 -233.3362 0 350585 -233.3362 -233.3362 -2.0686415e-10 -7.4525495e-10 6.8785774e-10 -5.6319524e-10 -233.3362 0 Loop time of 12.7218 on 1 procs for 901 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 = -233.330686323 -233.336195143 -233.336195143 Force two-norm initial, final = 1.02784 4.99969e-12 Force max component initial, final = 0.96893 1.62803e-12 Final line search alpha, max atom move = 1 1.62803e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.935 | 10.935 | 10.935 | 0.0 | 85.95 Neigh | 0.59103 | 0.59103 | 0.59103 | 0.0 | 4.65 Comm | 0.45738 | 0.45738 | 0.45738 | 0.0 | 3.60 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0018771 | 0.0018771 | 0.0018771 | 0.0 | 0.01 Other | | 0.7364 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 129 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 : 350585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350585 -233.44252 -233.44252 -108.50282 101.00444 14.791723 -441.30463 -233.44252 0 350600 -233.44714 -233.44714 -82.250485 -105.61186 -11.52865 -129.61094 -233.44714 0 350700 -233.44802 -233.44802 -1.8950368 -13.433388 18.180562 -10.432284 -233.44802 0 350800 -233.44805 -233.44805 -0.40324728 -2.8022793 1.1639357 0.42860183 -233.44805 0 350900 -233.44805 -233.44805 0.021191069 -0.157603 0.25865661 -0.037480404 -233.44805 0 351000 -233.44805 -233.44805 0.0015918664 0.019533823 -0.011838592 -0.0029196317 -233.44805 0 351100 -233.44805 -233.44805 0.00037329602 0.00055520243 0.00044991194 0.00011477368 -233.44805 0 351178 -233.44805 -233.44805 3.5919251e-06 1.4963306e-05 2.6272526e-05 -3.0460057e-05 -233.44805 0 Loop time of 8.66708 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.442520598 -233.448054011 -233.448054011 Force two-norm initial, final = 1.01559 9.50631e-08 Force max component initial, final = 0.964253 6.65658e-08 Final line search alpha, max atom move = 1 6.65658e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0755 | 7.0755 | 7.0755 | 0.0 | 81.64 Neigh | 0.66603 | 0.66603 | 0.66603 | 0.0 | 7.68 Comm | 0.28699 | 0.28699 | 0.28699 | 0.0 | 3.31 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.01 Other | | 0.6371 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 127 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 : 351178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351178 -233.54801 -233.54801 -98.278588 80.316197 27.84055 -402.99251 -233.54801 0 351200 -233.55221 -233.55221 -18.72148 7.2074018 -30.681437 -32.690405 -233.55221 0 351300 -233.55277 -233.55277 -0.72397758 -6.1193809 1.5395162 2.407932 -233.55277 0 351400 -233.55277 -233.55277 0.6754873 0.76539803 0.73638673 0.52467716 -233.55277 0 351500 -233.55277 -233.55277 -0.058594387 -0.22922442 -0.084918644 0.1383599 -233.55277 0 351600 -233.55277 -233.55277 -0.00018756595 -0.019783824 -0.020365313 0.039586438 -233.55277 0 351700 -233.55277 -233.55277 -0.0057981808 0.0071005932 -0.045196854 0.020701718 -233.55277 0 351800 -233.55277 -233.55277 0.0074917857 0.0066679643 0.014644046 0.0011633464 -233.55277 0 351900 -233.55277 -233.55277 -0.0011211214 -0.00097054714 -0.00093744466 -0.0014553725 -233.55277 0 352000 -233.55277 -233.55277 -2.1597553e-07 -2.3520653e-07 -1.7530316e-07 -2.374169e-07 -233.55277 0 352100 -233.55277 -233.55277 -1.4156589e-09 7.6027487e-10 -4.2192672e-09 -7.8798431e-10 -233.55277 0 352200 -233.55277 -233.55277 -1.5090865e-08 -2.9829735e-09 -2.7691404e-08 -1.4598218e-08 -233.55277 0 352300 -233.55277 -233.55277 -7.6245948e-09 -4.6680133e-09 -9.5198806e-09 -8.6858904e-09 -233.55277 0 352400 -233.55277 -233.55277 9.6616879e-10 4.2165707e-10 5.4866594e-10 1.9281834e-09 -233.55277 0 352435 -233.55277 -233.55277 1.500671e-09 8.967374e-10 2.6040073e-09 1.0012684e-09 -233.55277 0 Loop time of 17.3541 on 1 procs for 1257 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.548005489 -233.552774125 -233.552774125 Force two-norm initial, final = 0.924309 6.47562e-12 Force max component initial, final = 0.880249 5.6864e-12 Final line search alpha, max atom move = 1 5.6864e-12 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.289 | 15.289 | 15.289 | 0.0 | 88.10 Neigh | 0.43444 | 0.43444 | 0.43444 | 0.0 | 2.50 Comm | 0.55262 | 0.55262 | 0.55262 | 0.0 | 3.18 Output | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.00 Modify | 0.0025623 | 0.0025623 | 0.0025623 | 0.0 | 0.01 Other | | 1.075 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 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 : 352435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352435 -233.63881 -233.63881 -84.148631 45.113573 42.330711 -339.89018 -233.63881 0 352500 -233.64212 -233.64212 -2.0275364 5.0966108 -8.2674424 -2.9117775 -233.64212 0 352600 -233.64226 -233.64226 -8.159466 -3.6269052 -10.182222 -10.669271 -233.64226 0 352700 -233.64227 -233.64227 -0.10617314 -0.61452912 0.46998985 -0.17398015 -233.64227 0 352800 -233.64227 -233.64227 0.17414097 -1.3351845 0.72637844 1.1312289 -233.64227 0 352900 -233.64227 -233.64227 0.0031794673 -0.007198689 0.019591808 -0.0028547175 -233.64227 0 353000 -233.64227 -233.64227 0.001675843 0.0031468194 0.0022436925 -0.00036298282 -233.64227 0 353100 -233.64227 -233.64227 1.8370409e-05 8.1693165e-05 -4.7988856e-05 2.1406919e-05 -233.64227 0 353200 -233.64227 -233.64227 1.5519782e-08 1.0992114e-07 -2.1907378e-08 -4.1454421e-08 -233.64227 0 353300 -233.64227 -233.64227 -2.5296358e-08 -2.1838414e-08 -6.6556456e-09 -4.7395015e-08 -233.64227 0 353400 -233.64227 -233.64227 -2.1896332e-10 3.0742693e-10 1.4670594e-09 -2.4313763e-09 -233.64227 0 353443 -233.64227 -233.64227 4.4367984e-10 6.1818691e-10 1.3544295e-10 5.7740966e-10 -233.64227 0 Loop time of 14.453 on 1 procs for 1008 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.638808376 -233.642269057 -233.642269057 Force two-norm initial, final = 0.775897 2.24138e-12 Force max component initial, final = 0.742198 1.34939e-12 Final line search alpha, max atom move = 1 1.34939e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.204 | 12.204 | 12.204 | 0.0 | 84.44 Neigh | 0.94522 | 0.94522 | 0.94522 | 0.0 | 6.54 Comm | 0.27563 | 0.27563 | 0.27563 | 0.0 | 1.91 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.022424 | 0.022424 | 0.022424 | 0.0 | 0.16 Other | | 1.005 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27658 ave 27658 max 27658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27658 Ave neighs/atom = 238.431 Neighbor list builds = 172 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353443 -233.70669 -233.70669 -60.91136 3.970237 63.309815 -250.01413 -233.70669 0 353500 -233.70852 -233.70852 3.049287 -3.7425213 -0.11609244 13.006475 -233.70852 0 353600 -233.70858 -233.70858 1.0225413 -0.98555454 3.3445806 0.70859786 -233.70858 0 353700 -233.70859 -233.70859 -0.37288292 -0.39705318 -0.25287211 -0.46872348 -233.70859 0 353800 -233.70859 -233.70859 -1.4311953 -0.37376123 -2.2426931 -1.6771315 -233.70859 0 353900 -233.70859 -233.70859 -0.010146881 0.029263458 -0.18031602 0.12061192 -233.70859 0 354000 -233.70859 -233.70859 0.020557682 -0.13282459 0.049701115 0.14479652 -233.70859 0 354100 -233.70859 -233.70859 0.039689143 -0.13650928 0.1596386 0.095938117 -233.70859 0 354200 -233.70859 -233.70859 -0.011420991 -0.01228087 -0.018343014 -0.0036390885 -233.70859 0 354300 -233.70859 -233.70859 0.0025506281 0.0054161002 0.0027453332 -0.00050954915 -233.70859 0 354400 -233.70859 -233.70859 1.8082053e-06 8.173552e-07 -9.8606586e-06 1.4467919e-05 -233.70859 0 354500 -233.70859 -233.70859 2.8351707e-07 1.0188141e-06 9.9014985e-07 -1.1584128e-06 -233.70859 0 354600 -233.70859 -233.70859 4.7155245e-10 -9.6944424e-10 -2.9546741e-09 5.3387757e-09 -233.70859 0 354667 -233.70859 -233.70859 -9.5927622e-10 -7.0819806e-10 -1.1915241e-09 -9.7810654e-10 -233.70859 0 Loop time of 16.8629 on 1 procs for 1224 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.706689543 -233.708588063 -233.708588063 Force two-norm initial, final = 0.57916 8.30046e-12 Force max component initial, final = 0.545812 2.60064e-12 Final line search alpha, max atom move = 1 2.60064e-12 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.949 | 14.949 | 14.949 | 0.0 | 88.65 Neigh | 0.41586 | 0.41586 | 0.41586 | 0.0 | 2.47 Comm | 0.41977 | 0.41977 | 0.41977 | 0.0 | 2.49 Output | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.00 Modify | 0.0024552 | 0.0024552 | 0.0024552 | 0.0 | 0.01 Other | | 1.075 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27639 ave 27639 max 27639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27639 Ave neighs/atom = 238.267 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354667 -233.74545 -233.74545 -35.666752 -43.101858 79.476315 -143.37471 -233.74545 0 354700 -233.74606 -233.74606 -9.0368519 -12.916705 -5.5538308 -8.6400202 -233.74606 0 354800 -233.74609 -233.74609 0.18536618 0.37770969 0.38715014 -0.20876128 -233.74609 0 354900 -233.74609 -233.74609 0.64302438 0.6485619 1.0030666 0.27744461 -233.74609 0 355000 -233.74609 -233.74609 0.12639589 0.42844899 0.30154243 -0.35080373 -233.74609 0 355100 -233.74609 -233.74609 -0.042258559 -0.054110677 -0.0019045068 -0.070760494 -233.74609 0 355200 -233.74609 -233.74609 -0.044218529 -0.072920043 -0.045655048 -0.014080496 -233.74609 0 355300 -233.74609 -233.74609 -0.02949828 -0.076886014 -0.0072716906 -0.0043371346 -233.74609 0 355400 -233.74609 -233.74609 -0.0015162796 0.0026788268 0.0058242046 -0.01305187 -233.74609 0 355500 -233.74609 -233.74609 -0.00080596993 -0.0020908198 0.0025281221 -0.0028552121 -233.74609 0 355600 -233.74609 -233.74609 -5.9820002e-05 -0.00010635459 -6.5204517e-06 -6.6584962e-05 -233.74609 0 355700 -233.74609 -233.74609 -1.9745868e-08 -6.3707229e-08 -1.5556782e-07 1.6003744e-07 -233.74609 0 355800 -233.74609 -233.74609 -2.2703315e-08 -5.8665763e-08 9.3429768e-09 -1.878716e-08 -233.74609 0 355837 -233.74609 -233.74609 2.20841e-10 2.2396828e-10 -5.2050867e-10 9.590634e-10 -233.74609 0 Loop time of 15.8441 on 1 procs for 1170 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.745453386 -233.746094432 -233.746094432 Force two-norm initial, final = 0.378195 5.18109e-12 Force max component initial, final = 0.312954 2.09357e-12 Final line search alpha, max atom move = 1 2.09357e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.109 | 14.109 | 14.109 | 0.0 | 89.05 Neigh | 0.22432 | 0.22432 | 0.22432 | 0.0 | 1.42 Comm | 0.38483 | 0.38483 | 0.38483 | 0.0 | 2.43 Output | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.00 Modify | 0.0024133 | 0.0024133 | 0.0024133 | 0.0 | 0.02 Other | | 1.123 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27647 ave 27647 max 27647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27647 Ave neighs/atom = 238.336 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 : 355837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355837 -233.75285 -233.75285 -6.5463076 -92.716614 94.248418 -21.170727 -233.75285 0 355900 -233.75293 -233.75293 -1.6600873 -1.7443069 -2.9206375 -0.31531756 -233.75293 0 356000 -233.75293 -233.75293 -0.18050897 0.62428403 -0.95274695 -0.21306399 -233.75293 0 356100 -233.75293 -233.75293 0.30632137 0.31149157 0.50700812 0.10046442 -233.75293 0 356200 -233.75293 -233.75293 0.066877465 -0.12503318 0.18397285 0.14169272 -233.75293 0 356300 -233.75293 -233.75293 0.0063158006 -0.021999559 0.02688639 0.014060571 -233.75293 0 356400 -233.75293 -233.75293 -6.8623314e-06 -2.8772913e-05 8.1730503e-06 1.2868491e-08 -233.75293 0 356469 -233.75293 -233.75293 -5.4867452e-07 -2.1961053e-06 -1.4227686e-06 1.9728503e-06 -233.75293 0 Loop time of 8.58395 on 1 procs for 632 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 = -233.752854317 -233.752930699 -233.752930699 Force two-norm initial, final = 0.29304 1.71989e-08 Force max component initial, final = 0.205704 4.79385e-09 Final line search alpha, max atom move = 1 4.79385e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6485 | 7.6485 | 7.6485 | 0.0 | 89.10 Neigh | 0.1205 | 0.1205 | 0.1205 | 0.0 | 1.40 Comm | 0.1705 | 0.1705 | 0.1705 | 0.0 | 1.99 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0012505 | 0.0012505 | 0.0012505 | 0.0 | 0.01 Other | | 0.6429 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5108 ave 5108 max 5108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27739 ave 27739 max 27739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27739 Ave neighs/atom = 239.129 Neighbor list builds = 20 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356469 -233.7312 -233.7312 20.88492 -130.09947 105.39641 87.35781 -233.7312 0 356500 -233.73147 -233.73147 -1.1671333 -9.6636505 20.735984 -14.573733 -233.73147 0 356600 -233.7315 -233.7315 -0.50687091 0.42894875 -1.7119912 -0.23757032 -233.7315 0 356700 -233.7315 -233.7315 -0.086318297 0.28664305 -0.33691849 -0.20867945 -233.7315 0 356800 -233.7315 -233.7315 0.10434957 0.036297695 -0.12601609 0.40276711 -233.7315 0 356900 -233.7315 -233.7315 -0.18466487 -0.18625959 -0.21647162 -0.1512634 -233.7315 0 357000 -233.7315 -233.7315 -0.00042700435 -0.00038533473 -0.00047307925 -0.00042259907 -233.7315 0 357100 -233.7315 -233.7315 -3.9624151e-05 8.0318786e-05 0.00017210306 -0.0003712943 -233.7315 0 357200 -233.7315 -233.7315 5.5108047e-07 2.3259583e-06 2.23278e-06 -2.9054969e-06 -233.7315 0 357225 -233.7315 -233.7315 1.5849407e-07 -2.1563304e-08 2.0757947e-07 2.8946605e-07 -233.7315 0 Loop time of 10.3395 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.731197346 -233.731498647 -233.731498647 Force two-norm initial, final = 0.415113 9.82245e-10 Force max component initial, final = 0.283947 6.31739e-10 Final line search alpha, max atom move = 1 6.31739e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2271 | 9.2271 | 9.2271 | 0.0 | 89.24 Neigh | 0.25413 | 0.25413 | 0.25413 | 0.0 | 2.46 Comm | 0.25212 | 0.25212 | 0.25212 | 0.0 | 2.44 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0015454 | 0.0015454 | 0.0015454 | 0.0 | 0.01 Other | | 0.6043 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27620 ave 27620 max 27620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27620 Ave neighs/atom = 238.103 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 : 357225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357225 -233.68654 -233.68654 45.951676 -154.22739 111.19709 180.88532 -233.68654 0 357300 -233.68749 -233.68749 -1.3267832 -4.4064166 -1.4391631 1.8652301 -233.68749 0 357400 -233.68752 -233.68752 0.14103201 -0.33058255 0.59999455 0.15368402 -233.68752 0 357500 -233.68752 -233.68752 -0.0098059482 0.098082085 0.12201756 -0.24951749 -233.68752 0 357600 -233.68752 -233.68752 0.003684788 0.014518661 -0.029504145 0.026039848 -233.68752 0 357700 -233.68752 -233.68752 0.00038926402 0.00053504927 -0.00057827455 0.0012110173 -233.68752 0 357800 -233.68752 -233.68752 7.5499183e-05 -4.219024e-05 -1.1897881e-05 0.00028058567 -233.68752 0 357900 -233.68752 -233.68752 1.9694545e-05 2.4137622e-05 3.1306782e-05 3.6392304e-06 -233.68752 0 358000 -233.68752 -233.68752 6.285429e-08 -2.0707289e-06 1.4205668e-06 8.3872501e-07 -233.68752 0 358100 -233.68752 -233.68752 2.1954405e-09 3.5654864e-11 6.4918145e-09 5.8852058e-11 -233.68752 0 358191 -233.68752 -233.68752 -2.1436399e-09 -1.560617e-09 -1.6466902e-09 -3.2236125e-09 -233.68752 0 Loop time of 13.3156 on 1 procs for 966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.686536691 -233.687519388 -233.687519388 Force two-norm initial, final = 0.58078 1.10781e-11 Force max component initial, final = 0.394809 7.03541e-12 Final line search alpha, max atom move = 1 7.03541e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.768 | 11.768 | 11.768 | 0.0 | 88.38 Neigh | 0.38022 | 0.38022 | 0.38022 | 0.0 | 2.86 Comm | 0.39678 | 0.39678 | 0.39678 | 0.0 | 2.98 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0020185 | 0.0020185 | 0.0020185 | 0.0 | 0.02 Other | | 0.7684 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27622 ave 27622 max 27622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27622 Ave neighs/atom = 238.121 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 : 358191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358191 -233.63503 -233.63503 53.131545 2.7661395 -51.183814 207.81231 -233.63503 0 358200 -233.63589 -233.63589 -95.903376 -29.700155 -112.16012 -145.84985 -233.63589 0 358300 -233.63621 -233.63621 -0.31288295 -0.44560642 -0.13157607 -0.36146635 -233.63621 0 358400 -233.63621 -233.63621 -0.14052493 -0.21323633 -0.049067884 -0.15927059 -233.63621 0 358500 -233.63621 -233.63621 -0.013577194 -0.10941469 0.029062993 0.039620114 -233.63621 0 358590 -233.63621 -233.63621 -0.0054157052 -0.0052876701 -0.0050873558 -0.0058720898 -233.63621 0 Loop time of 5.63893 on 1 procs for 399 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.635031108 -233.636210084 -233.636210084 Force two-norm initial, final = 0.479913 2.06836e-05 Force max component initial, final = 0.453633 1.2817e-05 Final line search alpha, max atom move = 1 1.2817e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6762 | 4.6762 | 4.6762 | 0.0 | 82.93 Neigh | 0.30239 | 0.30239 | 0.30239 | 0.0 | 5.36 Comm | 0.16467 | 0.16467 | 0.16467 | 0.0 | 2.92 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.01 Other | | 0.4947 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27608 ave 27608 max 27608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27608 Ave neighs/atom = 238 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 : 358590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358590 -233.56741 -233.56741 68.819827 -164.3273 93.614233 277.17255 -233.56741 0 358600 -233.56907 -233.56907 -9.5154782 -8.403989 -11.547208 -8.5952379 -233.56907 0 358700 -233.5695 -233.5695 -1.5766293 -0.49893963 -5.2486965 1.0177483 -233.5695 0 358800 -233.56952 -233.56952 0.71092707 1.3862135 0.031001602 0.71556611 -233.56952 0 358900 -233.56952 -233.56952 -0.28796918 0.27304703 -0.25287235 -0.8840822 -233.56952 0 359000 -233.56952 -233.56952 -0.0032818444 -0.082729757 0.035190752 0.037693472 -233.56952 0 359069 -233.56952 -233.56952 0.0048880514 0.013829285 0.015421716 -0.014586846 -233.56952 0 Loop time of 7.07013 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 = -233.567407007 -233.569517884 -233.569517884 Force two-norm initial, final = 0.746891 5.59422e-05 Force max component initial, final = 0.605121 3.36689e-05 Final line search alpha, max atom move = 1 3.36689e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8022 | 5.8022 | 5.8022 | 0.0 | 82.07 Neigh | 0.67453 | 0.67453 | 0.67453 | 0.0 | 9.54 Comm | 0.20598 | 0.20598 | 0.20598 | 0.0 | 2.91 Output | 0.02058 | 0.02058 | 0.02058 | 0.0 | 0.29 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.01 Other | | 0.3659 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27614 ave 27614 max 27614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27614 Ave neighs/atom = 238.052 Neighbor list builds = 119 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 : 359069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359069 -233.4955 -233.4955 73.11386 -167.45874 87.945051 298.85527 -233.4955 0 359100 -233.49773 -233.49773 -6.8645222 -9.7226785 -6.115147 -4.7557413 -233.49773 0 359200 -233.49789 -233.49789 1.1498554 -1.6090424 3.9990057 1.059603 -233.49789 0 359300 -233.4979 -233.4979 0.95133611 1.0010089 -0.19846241 2.0514619 -233.4979 0 359400 -233.4979 -233.4979 -0.053559258 0.0076737635 -0.064756642 -0.10359489 -233.4979 0 359500 -233.4979 -233.4979 -0.035732497 -0.079729256 -0.050297726 0.022829489 -233.4979 0 359600 -233.4979 -233.4979 -0.0089848474 -0.0015483593 0.001645695 -0.027051878 -233.4979 0 359700 -233.4979 -233.4979 -0.00092064544 -0.0029370104 0.0013610911 -0.001186017 -233.4979 0 359794 -233.4979 -233.4979 -1.2720102e-05 -0.00012192978 0.00014056906 -5.6799588e-05 -233.4979 0 Loop time of 10.1138 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.495500657 -233.497896192 -233.497896192 Force two-norm initial, final = 0.787978 2.28824e-06 Force max component initial, final = 0.652575 4.81359e-07 Final line search alpha, max atom move = 1 4.81359e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7629 | 8.7629 | 8.7629 | 0.0 | 86.64 Neigh | 0.42194 | 0.42194 | 0.42194 | 0.0 | 4.17 Comm | 0.28189 | 0.28189 | 0.28189 | 0.0 | 2.79 Output | 0.020726 | 0.020726 | 0.020726 | 0.0 | 0.20 Modify | 0.0014989 | 0.0014989 | 0.0014989 | 0.0 | 0.01 Other | | 0.6248 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27759 ave 27759 max 27759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27759 Ave neighs/atom = 239.302 Neighbor list builds = 77 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 : 359794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359794 -233.42577 -233.42577 72.78682 -157.66484 81.803635 294.22167 -233.42577 0 359800 -233.4273 -233.4273 11.120218 23.526325 7.0034217 2.8309063 -233.4273 0 359900 -233.42803 -233.42803 -1.019897 -1.345692 -1.7665683 0.052569379 -233.42803 0 360000 -233.42805 -233.42805 0.21421944 0.26021464 0.3417672 0.040676482 -233.42805 0 360100 -233.42805 -233.42805 0.30862681 0.26205099 0.44751504 0.2163144 -233.42805 0 360200 -233.42805 -233.42805 -0.009221192 -0.13116135 0.075576978 0.027920791 -233.42805 0 360300 -233.42805 -233.42805 2.9259014e-06 -0.00018984223 0.00036021148 -0.00016159154 -233.42805 0 360400 -233.42805 -233.42805 2.8790555e-05 9.7780111e-06 -4.9873598e-05 0.00012646725 -233.42805 0 360500 -233.42805 -233.42805 1.0318292e-06 -7.9974727e-07 1.9529423e-06 1.9422925e-06 -233.42805 0 360516 -233.42805 -233.42805 7.0438923e-09 -3.1252872e-07 3.3336285e-07 2.9754884e-10 -233.42805 0 Loop time of 10.1637 on 1 procs for 722 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.42577323 -233.428046135 -233.428046135 Force two-norm initial, final = 0.766017 1.17836e-09 Force max component initial, final = 0.642581 7.2811e-10 Final line search alpha, max atom move = 1 7.2811e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7707 | 8.7707 | 8.7707 | 0.0 | 86.30 Neigh | 0.47577 | 0.47577 | 0.47577 | 0.0 | 4.68 Comm | 0.3358 | 0.3358 | 0.3358 | 0.0 | 3.30 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.021894 | 0.021894 | 0.021894 | 0.0 | 0.22 Other | | 0.5591 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27772 ave 27772 max 27772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27772 Ave neighs/atom = 239.414 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360516 -233.36336 -233.36336 64.079423 -137.40137 65.719054 263.92059 -233.36336 0 360600 -233.36517 -233.36517 -4.3686792 0.80599239 -9.1106338 -4.8013962 -233.36517 0 360700 -233.36519 -233.36519 -0.28064992 -0.28903689 -0.32864177 -0.22427108 -233.36519 0 360800 -233.36519 -233.36519 -0.88093032 -1.0925877 -0.40938426 -1.140819 -233.36519 0 360900 -233.36519 -233.36519 0.04445229 0.0033779047 0.11520429 0.014774673 -233.36519 0 361000 -233.36519 -233.36519 0.0026909765 0.0042822837 0.00034607693 0.0034445689 -233.36519 0 361100 -233.36519 -233.36519 0.00042802626 0.0015202 -0.00099337203 0.00075725079 -233.36519 0 361200 -233.36519 -233.36519 0.00013802765 0.00031825688 0.00073299789 -0.00063717182 -233.36519 0 361300 -233.36519 -233.36519 3.2401603e-08 2.8224424e-08 3.8591014e-08 3.038937e-08 -233.36519 0 361394 -233.36519 -233.36519 6.7630509e-09 -1.3884077e-08 1.4167688e-08 2.0005542e-08 -233.36519 0 Loop time of 12.296 on 1 procs for 878 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.363357181 -233.365192929 -233.365192929 Force two-norm initial, final = 0.679647 6.1724e-11 Force max component initial, final = 0.576517 4.36969e-11 Final line search alpha, max atom move = 1 4.36969e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.69 | 10.69 | 10.69 | 0.0 | 86.94 Neigh | 0.51667 | 0.51667 | 0.51667 | 0.0 | 4.20 Comm | 0.20969 | 0.20969 | 0.20969 | 0.0 | 1.71 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0017791 | 0.0017791 | 0.0017791 | 0.0 | 0.01 Other | | 0.8775 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27759 ave 27759 max 27759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27759 Ave neighs/atom = 239.302 Neighbor list builds = 96 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 : 361394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361394 -233.31171 -233.31171 53.078781 -109.66005 51.44595 217.45044 -233.31171 0 361400 -233.31256 -233.31256 9.1793761 18.106918 6.8548424 2.5763683 -233.31256 0 361500 -233.31296 -233.31296 -0.62521668 0.7537766 -1.731132 -0.89829467 -233.31296 0 361600 -233.31297 -233.31297 0.21767004 0.76041673 -0.03051752 -0.07688909 -233.31297 0 361700 -233.31297 -233.31297 -0.0042783712 0.0012689622 -0.0023581975 -0.011745878 -233.31297 0 361800 -233.31297 -233.31297 -0.0040555538 -0.0039274988 -0.0039604902 -0.0042786725 -233.31297 0 361832 -233.31297 -233.31297 -5.073798e-05 -5.4520701e-05 -5.7244985e-05 -4.0448254e-05 -233.31297 0 Loop time of 6.2375 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.311712552 -233.312968267 -233.312968267 Force two-norm initial, final = 0.555604 2.18986e-07 Force max component initial, final = 0.475092 1.2508e-07 Final line search alpha, max atom move = 1 1.2508e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3984 | 5.3984 | 5.3984 | 0.0 | 86.55 Neigh | 0.36045 | 0.36045 | 0.36045 | 0.0 | 5.78 Comm | 0.089927 | 0.089927 | 0.089927 | 0.0 | 1.44 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.01 Other | | 0.3876 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27804 ave 27804 max 27804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27804 Ave neighs/atom = 239.69 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 : 361832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361832 -233.27331 -233.27331 42.512438 -76.068213 38.504384 165.10114 -233.27331 0 361900 -233.27401 -233.27401 0.80989744 -0.87645348 3.6220864 -0.31594063 -233.27401 0 362000 -233.27402 -233.27402 -0.17106267 0.096091962 -0.043912394 -0.56536758 -233.27402 0 362100 -233.27402 -233.27402 0.0064393441 0.0041521018 0.10206671 -0.086900779 -233.27402 0 362200 -233.27402 -233.27402 0.0030480077 -0.0085349175 0.033864262 -0.016185321 -233.27402 0 362300 -233.27402 -233.27402 0.013053528 0.010141852 0.01032093 0.018697803 -233.27402 0 362400 -233.27402 -233.27402 0.00062121537 0.0072466532 -0.0016341832 -0.0037488239 -233.27402 0 362437 -233.27402 -233.27402 -0.00078446135 -9.2668934e-05 -0.00066856756 -0.0015921476 -233.27402 0 Loop time of 8.40992 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 = -233.273309772 -233.274021831 -233.274021831 Force two-norm initial, final = 0.414861 3.92491e-06 Force max component initial, final = 0.360775 3.47898e-06 Final line search alpha, max atom move = 1 3.47898e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3042 | 7.3042 | 7.3042 | 0.0 | 86.85 Neigh | 0.27486 | 0.27486 | 0.27486 | 0.0 | 3.27 Comm | 0.17574 | 0.17574 | 0.17574 | 0.0 | 2.09 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.01 Other | | 0.6536 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27816 ave 27816 max 27816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27816 Ave neighs/atom = 239.793 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 : 362437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362437 -233.24991 -233.24991 19.435762 -54.508171 20.712904 92.102554 -233.24991 0 362500 -233.25016 -233.25016 0.63864422 -2.5897405 2.4891136 2.0165596 -233.25016 0 362600 -233.25016 -233.25016 -0.54916359 -0.77485401 -0.36261618 -0.51002058 -233.25016 0 362700 -233.25016 -233.25016 -0.1747244 -0.21830906 -0.030114264 -0.27574989 -233.25016 0 362800 -233.25016 -233.25016 0.0039255406 -0.027732294 0.018637374 0.020871542 -233.25016 0 362900 -233.25016 -233.25016 0.029975129 0.018335337 0.033229813 0.038360237 -233.25016 0 363000 -233.25016 -233.25016 0.018379138 0.003388061 0.0042261411 0.047523211 -233.25016 0 363100 -233.25016 -233.25016 0.021656982 0.06157048 0.019688662 -0.016288197 -233.25016 0 363200 -233.25016 -233.25016 -0.0023576909 -0.0056006009 -0.0010487782 -0.00042369359 -233.25016 0 363300 -233.25016 -233.25016 -0.0038381548 -0.003020907 -0.0046471706 -0.0038463867 -233.25016 0 363400 -233.25016 -233.25016 -0.00098459191 -0.00067071164 -2.2744768e-05 -0.0022603193 -233.25016 0 363500 -233.25016 -233.25016 -2.6063274e-06 9.2465899e-05 -0.00022660515 0.00012632027 -233.25016 0 363600 -233.25016 -233.25016 3.2411163e-08 3.0803652e-08 7.1195926e-08 -4.7660876e-09 -233.25016 0 363700 -233.25016 -233.25016 1.8233344e-09 8.7049375e-13 2.7296588e-09 2.739474e-09 -233.25016 0 363746 -233.25016 -233.25016 1.2591598e-09 1.1480734e-09 1.0847695e-09 1.5446365e-09 -233.25016 0 Loop time of 17.7956 on 1 procs for 1309 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.249909625 -233.250162436 -233.250162436 Force two-norm initial, final = 0.243735 4.96705e-12 Force max component initial, final = 0.201285 3.37561e-12 Final line search alpha, max atom move = 1 3.37561e-12 Iterations, force evaluations = 1309 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.689 | 15.689 | 15.689 | 0.0 | 88.16 Neigh | 0.19117 | 0.19117 | 0.19117 | 0.0 | 1.07 Comm | 0.38433 | 0.38433 | 0.38433 | 0.0 | 2.16 Output | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.00 Modify | 0.023035 | 0.023035 | 0.023035 | 0.0 | 0.13 Other | | 1.508 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27857 ave 27857 max 27857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27857 Ave neighs/atom = 240.147 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 : 363746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363746 -233.24231 -233.24231 7.4642248 -15.770881 6.2859321 31.877623 -233.24231 0 363800 -233.24234 -233.24234 -0.058974529 -1.0238944 0.27523097 0.57173981 -233.24234 0 363900 -233.24234 -233.24234 0.088031915 -0.17685023 0.23199398 0.20895199 -233.24234 0 364000 -233.24234 -233.24234 0.012237002 0.017739777 0.0086645939 0.010306634 -233.24234 0 364100 -233.24234 -233.24234 2.2177146e-05 -1.1611072e-05 4.4993373e-05 3.3149138e-05 -233.24234 0 364200 -233.24234 -233.24234 3.1654596e-07 -1.1609641e-05 1.0043016e-05 2.5162625e-06 -233.24234 0 364227 -233.24234 -233.24234 -1.762638e-07 -8.0223299e-08 -3.0880843e-07 -1.3975968e-07 -233.24234 0 Loop time of 6.54919 on 1 procs for 481 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 = -233.242305561 -233.242342015 -233.242342015 Force two-norm initial, final = 0.0813488 2.68106e-09 Force max component initial, final = 0.069671 6.74933e-10 Final line search alpha, max atom move = 1 6.74933e-10 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7748 | 5.7748 | 5.7748 | 0.0 | 88.18 Neigh | 0.11506 | 0.11506 | 0.11506 | 0.0 | 1.76 Comm | 0.12902 | 0.12902 | 0.12902 | 0.0 | 1.97 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.02 Other | | 0.5291 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 364227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364227 -233.25068 -233.25068 -9.621923 17.822397 -7.7878983 -38.900267 -233.25068 0 364300 -233.25072 -233.25072 -0.26955381 2.0811041 -1.074682 -1.8150836 -233.25072 0 364400 -233.25072 -233.25072 -0.14933384 0.28866886 -0.41255137 -0.32411902 -233.25072 0 364500 -233.25072 -233.25072 0.38949286 0.34936387 -0.01002838 0.82914309 -233.25072 0 364600 -233.25072 -233.25072 -0.08909302 -0.19133303 -0.048799468 -0.027146566 -233.25072 0 364700 -233.25072 -233.25072 0.053032709 0.11005972 0.035788246 0.013250162 -233.25072 0 364800 -233.25072 -233.25072 -0.0083133544 -0.021642681 -0.0017442916 -0.0015530912 -233.25072 0 364900 -233.25072 -233.25072 0.0097557698 0.013299355 0.0074896269 0.0084783279 -233.25072 0 365000 -233.25072 -233.25072 6.9189514e-05 -0.00035539606 0.00020337723 0.00035958737 -233.25072 0 365100 -233.25072 -233.25072 6.3879577e-06 1.8871474e-05 -7.7041034e-06 7.9965028e-06 -233.25072 0 365200 -233.25072 -233.25072 4.9232213e-09 1.102603e-08 -1.2059352e-09 4.9495696e-09 -233.25072 0 365225 -233.25072 -233.25072 -2.029411e-10 2.0758029e-09 -2.7235634e-09 3.8937216e-11 -233.25072 0 Loop time of 13.5457 on 1 procs for 998 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.25068364 -233.250724006 -233.250724006 Force two-norm initial, final = 0.0971238 7.76861e-12 Force max component initial, final = 0.0850214 5.95259e-12 Final line search alpha, max atom move = 1 5.95259e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.343 | 12.343 | 12.343 | 0.0 | 91.12 Neigh | 0.14301 | 0.14301 | 0.14301 | 0.0 | 1.06 Comm | 0.34519 | 0.34519 | 0.34519 | 0.0 | 2.55 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.0020337 | 0.0020337 | 0.0020337 | 0.0 | 0.02 Other | | 0.7119 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27861 ave 27861 max 27861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27861 Ave neighs/atom = 240.181 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365225 -233.27478 -233.27478 -20.180592 57.041857 -20.27185 -97.311784 -233.27478 0 365300 -233.27504 -233.27504 -0.72768744 -1.0843876 -0.53066515 -0.56800954 -233.27504 0 365400 -233.27504 -233.27504 -0.038626343 -0.19520305 -0.046927552 0.12625157 -233.27504 0 365500 -233.27504 -233.27504 -0.23634166 -0.22587025 -0.32255006 -0.16060466 -233.27504 0 365600 -233.27504 -233.27504 0.056265208 -0.022427535 0.13795117 0.053271988 -233.27504 0 365700 -233.27504 -233.27504 0.022234951 0.024588388 0.033027979 0.0090884857 -233.27504 0 365800 -233.27504 -233.27504 0.0011851509 0.0017348259 0.0015592527 0.0002613742 -233.27504 0 365900 -233.27504 -233.27504 3.507507e-06 4.6835612e-06 3.8420227e-06 1.9969373e-06 -233.27504 0 366000 -233.27504 -233.27504 1.0787644e-09 -2.259722e-08 2.7988699e-08 -2.1551864e-09 -233.27504 0 366050 -233.27504 -233.27504 2.816987e-09 2.9191538e-09 1.4378975e-09 4.0939098e-09 -233.27504 0 Loop time of 11.2644 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.274779243 -233.275042533 -233.275042533 Force two-norm initial, final = 0.255666 1.28038e-11 Force max component initial, final = 0.212681 8.94784e-12 Final line search alpha, max atom move = 1 8.94784e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.275 | 10.275 | 10.275 | 0.0 | 91.22 Neigh | 0.18607 | 0.18607 | 0.18607 | 0.0 | 1.65 Comm | 0.19817 | 0.19817 | 0.19817 | 0.0 | 1.76 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.0016849 | 0.0016849 | 0.0016849 | 0.0 | 0.01 Other | | 0.603 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27853 ave 27853 max 27853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27853 Ave neighs/atom = 240.112 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 : 366050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366050 -233.31368 -233.31368 -40.617331 75.171349 -36.121401 -160.90194 -233.31368 0 366100 -233.31435 -233.31435 -0.39940847 -0.41458925 0.26541214 -1.0490483 -233.31435 0 366200 -233.31437 -233.31437 -0.95990093 -1.7744723 -0.941588 -0.16364246 -233.31437 0 366300 -233.31437 -233.31437 -0.12843097 -0.3591154 -0.15016866 0.12399114 -233.31437 0 366400 -233.31437 -233.31437 -0.38603842 -0.4844253 -0.38496476 -0.2887252 -233.31437 0 366500 -233.31437 -233.31437 -0.0090890777 -0.012507058 0.023297908 -0.038058083 -233.31437 0 366600 -233.31437 -233.31437 -0.0016027986 -0.0032273765 0.0018608572 -0.0034418765 -233.31437 0 366681 -233.31437 -233.31437 0.0002033755 9.6569259e-05 0.00075706341 -0.00024350618 -233.31437 0 Loop time of 8.84321 on 1 procs for 631 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.313675271 -233.314370912 -233.314370912 Force two-norm initial, final = 0.404591 2.45297e-06 Force max component initial, final = 0.35164 1.6544e-06 Final line search alpha, max atom move = 1 1.6544e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.862 | 7.862 | 7.862 | 0.0 | 88.90 Neigh | 0.20833 | 0.20833 | 0.20833 | 0.0 | 2.36 Comm | 0.17355 | 0.17355 | 0.17355 | 0.0 | 1.96 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.01 Other | | 0.5977 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27859 ave 27859 max 27859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27859 Ave neighs/atom = 240.164 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 : 366681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366681 -233.36571 -233.36571 -51.093774 106.37241 -50.572287 -209.08145 -233.36571 0 366700 -233.36675 -233.36675 12.231409 4.731652 15.197555 16.765019 -233.36675 0 366800 -233.36693 -233.36693 -0.014135638 -0.0060374478 -0.022196688 -0.014172777 -233.36693 0 366900 -233.36693 -233.36693 0.15059269 0.084601614 -0.0040832817 0.37125975 -233.36693 0 367000 -233.36693 -233.36693 0.017365274 0.076340371 0.00039249866 -0.024637049 -233.36693 0 367100 -233.36693 -233.36693 0.01874748 0.035207634 0.025687728 -0.0046529212 -233.36693 0 367200 -233.36693 -233.36693 0.0014996025 0.0014810325 0.0019298189 0.0010879562 -233.36693 0 367222 -233.36693 -233.36693 0.00047091116 0.00025845016 0.00080820959 0.00034607373 -233.36693 0 Loop time of 7.62355 on 1 procs for 541 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 = -233.365712358 -233.366929024 -233.366929024 Force two-norm initial, final = 0.53562 2.01009e-06 Force max component initial, final = 0.456878 1.76595e-06 Final line search alpha, max atom move = 1 1.76595e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.664 | 6.664 | 6.664 | 0.0 | 87.41 Neigh | 0.27997 | 0.27997 | 0.27997 | 0.0 | 3.67 Comm | 0.11569 | 0.11569 | 0.11569 | 0.0 | 1.52 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.01 Other | | 0.5625 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27848 ave 27848 max 27848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27848 Ave neighs/atom = 240.069 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 : 367222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367222 -233.42829 -233.42829 -65.388456 128.81138 -64.063919 -260.91283 -233.42829 0 367300 -233.43004 -233.43004 -1.790593 -15.910283 2.3131366 8.2253678 -233.43004 0 367400 -233.4301 -233.4301 0.20371178 0.46857544 0.095921764 0.046638138 -233.4301 0 367500 -233.4301 -233.4301 -0.11585196 0.68576377 -0.12040927 -0.91291037 -233.4301 0 367600 -233.4301 -233.4301 0.0050807195 0.011138906 -0.020390672 0.024493924 -233.4301 0 367700 -233.4301 -233.4301 -0.045721006 -0.014092732 -0.094242831 -0.028827453 -233.4301 0 367800 -233.4301 -233.4301 -0.0017680597 -0.0025909561 -0.0025861397 -0.00012708315 -233.4301 0 367900 -233.4301 -233.4301 -2.7569305e-05 -0.00090934571 -0.00021615028 0.0010427881 -233.4301 0 368000 -233.4301 -233.4301 -3.7218992e-06 -3.4161902e-06 -4.6024161e-06 -3.1470912e-06 -233.4301 0 368100 -233.4301 -233.4301 1.8191809e-11 2.4290907e-09 2.4658831e-09 -4.8403984e-09 -233.4301 0 368126 -233.4301 -233.4301 6.0851484e-08 -2.9525151e-08 1.3341382e-07 7.8665779e-08 -233.4301 0 Loop time of 12.8621 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.428287314 -233.430102318 -233.430102318 Force two-norm initial, final = 0.664003 3.45422e-10 Force max component initial, final = 0.570052 2.91463e-10 Final line search alpha, max atom move = 1 2.91463e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.148 | 11.148 | 11.148 | 0.0 | 86.67 Neigh | 0.57766 | 0.57766 | 0.57766 | 0.0 | 4.49 Comm | 0.35579 | 0.35579 | 0.35579 | 0.0 | 2.77 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.00 Modify | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 0.01 Other | | 0.7788 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27878 ave 27878 max 27878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27878 Ave neighs/atom = 240.328 Neighbor list builds = 127 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 : 368126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368126 -233.49804 -233.49804 -68.257693 147.51687 -77.360074 -274.92988 -233.49804 0 368200 -233.50015 -233.50015 7.0163696 0.2755329 10.310114 10.463462 -233.50015 0 368300 -233.5002 -233.5002 -0.94951318 -0.83088718 -1.9652284 -0.052423911 -233.5002 0 368400 -233.50021 -233.50021 -0.21698019 -0.11106167 -0.60109933 0.061220429 -233.50021 0 368500 -233.50021 -233.50021 -0.009636536 -0.0081919975 -0.034965226 0.014247615 -233.50021 0 368600 -233.50021 -233.50021 0.011575571 0.015499051 0.010794627 0.0084330351 -233.50021 0 368700 -233.50021 -233.50021 -0.0025441652 0.010334916 -0.0039374464 -0.014029965 -233.50021 0 368734 -233.50021 -233.50021 -0.00017450281 0.0021238942 -0.0012209856 -0.001426417 -233.50021 0 Loop time of 8.81673 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.498041175 -233.50021071 -233.50021071 Force two-norm initial, final = 0.716803 7.21958e-06 Force max component initial, final = 0.600563 4.63748e-06 Final line search alpha, max atom move = 1 4.63748e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5181 | 7.5181 | 7.5181 | 0.0 | 85.27 Neigh | 0.54355 | 0.54355 | 0.54355 | 0.0 | 6.16 Comm | 0.24889 | 0.24889 | 0.24889 | 0.0 | 2.82 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.021583 | 0.021583 | 0.021583 | 0.0 | 0.24 Other | | 0.4844 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27877 ave 27877 max 27877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27877 Ave neighs/atom = 240.319 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368734 -233.56971 -233.56971 -73.542327 153.38324 -83.841092 -290.16913 -233.56971 0 368800 -233.57198 -233.57198 -1.2262033 10.142597 -3.2383539 -10.582853 -233.57198 0 368900 -233.57205 -233.57205 -0.39817739 -0.48415235 -0.35645364 -0.3539262 -233.57205 0 369000 -233.57205 -233.57205 -0.37567418 -0.6229726 -0.15273372 -0.35131622 -233.57205 0 369100 -233.57205 -233.57205 0.090454724 0.077034583 0.60333861 -0.40900902 -233.57205 0 369200 -233.57205 -233.57205 0.0069190147 -0.00012602248 -0.015483346 0.036366412 -233.57205 0 369300 -233.57205 -233.57205 -0.0020783082 0.016384915 0.0056753232 -0.028295163 -233.57205 0 369400 -233.57205 -233.57205 -0.013551827 -0.013403534 -0.018087265 -0.00916468 -233.57205 0 369500 -233.57205 -233.57205 -4.4145239e-05 -0.00016558999 -0.00015373737 0.00018689165 -233.57205 0 369600 -233.57205 -233.57205 2.1753035e-06 1.8825547e-06 2.1498803e-06 2.4934755e-06 -233.57205 0 369618 -233.57205 -233.57205 -6.6635175e-08 -3.4733672e-07 2.6497278e-07 -1.1754158e-07 -233.57205 0 Loop time of 12.3731 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.56970753 -233.572049491 -233.572049491 Force two-norm initial, final = 0.754392 1.96134e-09 Force max component initial, final = 0.633729 7.58224e-10 Final line search alpha, max atom move = 1 7.58224e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.718 | 10.718 | 10.718 | 0.0 | 86.63 Neigh | 0.45106 | 0.45106 | 0.45106 | 0.0 | 3.65 Comm | 0.2746 | 0.2746 | 0.2746 | 0.0 | 2.22 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0018122 | 0.0018122 | 0.0018122 | 0.0 | 0.01 Other | | 0.927 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27723 ave 27723 max 27723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27723 Ave neighs/atom = 238.991 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 : 369618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369618 -233.63672 -233.63672 -65.296323 155.33297 -88.552798 -262.66914 -233.63672 0 369700 -233.6387 -233.6387 2.5664469 -0.051111355 2.283754 5.466698 -233.6387 0 369800 -233.63874 -233.63874 0.55885446 0.72131926 0.91492854 0.040315573 -233.63874 0 369900 -233.63874 -233.63874 0.16178189 0.039873443 0.27794777 0.16752444 -233.63874 0 370000 -233.63874 -233.63874 0.063900445 -0.062139829 0.21332283 0.040518333 -233.63874 0 370100 -233.63874 -233.63874 0.0019330309 0.0012468192 0.0011585071 0.0033937665 -233.63874 0 370115 -233.63874 -233.63874 -0.002056121 -0.0011899073 0.0018651737 -0.0068436293 -233.63874 0 Loop time of 7.12781 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 = -233.636724574 -233.638743896 -233.638743896 Force two-norm initial, final = 0.707221 1.59825e-05 Force max component initial, final = 0.573552 1.49452e-05 Final line search alpha, max atom move = 1 1.49452e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0793 | 6.0793 | 6.0793 | 0.0 | 85.29 Neigh | 0.3558 | 0.3558 | 0.3558 | 0.0 | 4.99 Comm | 0.2288 | 0.2288 | 0.2288 | 0.0 | 3.21 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.01 Other | | 0.4627 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 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 : 370115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370115 -233.69119 -233.69119 -49.750439 146.39974 -89.51033 -206.14073 -233.69119 0 370200 -233.69249 -233.69249 3.5200476 15.191476 -3.3622862 -1.2690471 -233.69249 0 370300 -233.69252 -233.69252 0.18545195 -2.8977191 0.39898669 3.0550882 -233.69252 0 370400 -233.69253 -233.69253 -0.063595686 1.4614189 -1.5899742 -0.06223168 -233.69253 0 370500 -233.69253 -233.69253 -0.11970726 -0.10962449 -0.20943427 -0.040063014 -233.69253 0 370600 -233.69253 -233.69253 -0.022191131 -0.034181811 0.016829361 -0.049220943 -233.69253 0 370700 -233.69253 -233.69253 -0.003121297 -0.00051719709 -0.0027045415 -0.0061421524 -233.69253 0 370800 -233.69253 -233.69253 -0.0072003313 -0.0017993766 -0.010423781 -0.0093778364 -233.69253 0 370900 -233.69253 -233.69253 9.7232383e-07 -1.191937e-05 -1.3950005e-06 1.6231342e-05 -233.69253 0 371000 -233.69253 -233.69253 -2.9546866e-08 -1.8330315e-07 -7.1157945e-08 1.658205e-07 -233.69253 0 371030 -233.69253 -233.69253 -1.8279058e-08 -2.4215944e-08 -1.3381013e-08 -1.7240217e-08 -233.69253 0 Loop time of 13.053 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 = -233.69119255 -233.692527719 -233.692527719 Force two-norm initial, final = 0.596033 9.95819e-11 Force max component initial, final = 0.450039 5.28455e-11 Final line search alpha, max atom move = 1 5.28455e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.039 | 11.039 | 11.039 | 0.0 | 84.57 Neigh | 0.73128 | 0.73128 | 0.73128 | 0.0 | 5.60 Comm | 0.34486 | 0.34486 | 0.34486 | 0.0 | 2.64 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.022249 | 0.022249 | 0.022249 | 0.0 | 0.17 Other | | 0.9156 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27691 ave 27691 max 27691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27691 Ave neighs/atom = 238.716 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371030 -233.72499 -233.72499 -31.924091 120.93897 -85.611543 -131.0997 -233.72499 0 371100 -233.72554 -233.72554 0.26718373 1.7025391 0.035029522 -0.93601747 -233.72554 0 371200 -233.72555 -233.72555 -0.0061793531 0.6308597 -1.0149507 0.36555299 -233.72555 0 371300 -233.72555 -233.72555 -0.18729999 -0.55551743 0.16970633 -0.17608886 -233.72555 0 371400 -233.72555 -233.72555 -0.015254324 -0.0029957331 -0.050403899 0.0076366612 -233.72555 0 371500 -233.72555 -233.72555 0.0011607908 0.0020864 0.0023345902 -0.0009386178 -233.72555 0 371527 -233.72555 -233.72555 0.0014308625 -0.0030629517 0.0097291252 -0.002373586 -233.72555 0 Loop time of 7.08561 on 1 procs for 497 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.724988422 -233.725552325 -233.725552325 Force two-norm initial, final = 0.437602 2.29445e-05 Force max component initial, final = 0.286174 2.12393e-05 Final line search alpha, max atom move = 1 2.12393e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0279 | 6.0279 | 6.0279 | 0.0 | 85.07 Neigh | 0.39009 | 0.39009 | 0.39009 | 0.0 | 5.51 Comm | 0.18323 | 0.18323 | 0.18323 | 0.0 | 2.59 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.017278 | 0.017278 | 0.017278 | 0.0 | 0.24 Other | | 0.4669 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27707 ave 27707 max 27707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27707 Ave neighs/atom = 238.853 Neighbor list builds = 70 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 : 371527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371527 -233.73123 -233.73123 -2.4904735 87.981821 -76.373095 -19.080146 -233.73123 0 371600 -233.7313 -233.7313 0.20906299 0.29303826 0.17347326 0.16067746 -233.7313 0 371700 -233.7313 -233.7313 -0.19575345 -0.33807701 0.037343064 -0.28652642 -233.7313 0 371800 -233.7313 -233.7313 -0.047374181 -0.038227282 -0.0067739026 -0.097121358 -233.7313 0 371900 -233.7313 -233.7313 0.019119901 0.025248613 0.028897807 0.0032132834 -233.7313 0 372000 -233.7313 -233.7313 0.00068639713 0.0041289015 0.0040380756 -0.0061077857 -233.7313 0 372100 -233.7313 -233.7313 -9.4442764e-06 -3.1078038e-05 -3.9312581e-05 4.205779e-05 -233.7313 0 372200 -233.7313 -233.7313 3.1744944e-08 -1.4798958e-08 4.8166098e-07 -3.7162719e-07 -233.7313 0 372300 -233.7313 -233.7313 6.2639675e-09 -3.003776e-08 -5.724482e-08 1.0607448e-07 -233.7313 0 372355 -233.7313 -233.7313 5.2109957e-08 3.7650457e-08 6.9271957e-08 4.9407458e-08 -233.7313 0 Loop time of 11.1929 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 = -233.731229824 -233.731299749 -233.731299749 Force two-norm initial, final = 0.25857 2.05584e-10 Force max component initial, final = 0.192037 1.5122e-10 Final line search alpha, max atom move = 1 1.5122e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.011 | 10.011 | 10.011 | 0.0 | 89.44 Neigh | 0.073606 | 0.073606 | 0.073606 | 0.0 | 0.66 Comm | 0.32359 | 0.32359 | 0.32359 | 0.0 | 2.89 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.022015 | 0.022015 | 0.022015 | 0.0 | 0.20 Other | | 0.7624 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27716 ave 27716 max 27716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27716 Ave neighs/atom = 238.931 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 : 372355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372355 -233.70619 -233.70619 25.487965 42.11614 -62.901788 97.249544 -233.70619 0 372400 -233.70648 -233.70648 -2.3419752 -2.379133 -1.1260571 -3.5207353 -233.70648 0 372500 -233.7065 -233.7065 0.12819319 -0.2429303 0.98649755 -0.35898767 -233.7065 0 372600 -233.7065 -233.7065 -0.45500413 -0.63130076 -0.62186407 -0.11184755 -233.7065 0 372700 -233.7065 -233.7065 0.15620278 -0.84596644 0.33275887 0.98181591 -233.7065 0 372800 -233.7065 -233.7065 0.0010914229 0.00067605614 0.0022603789 0.00033783356 -233.7065 0 372900 -233.7065 -233.7065 0.00052327506 0.00065238977 0.00057217897 0.00034525643 -233.7065 0 373000 -233.7065 -233.7065 1.0958671e-05 1.4890714e-05 2.348784e-06 1.5636515e-05 -233.7065 0 373100 -233.7065 -233.7065 1.0586836e-07 2.2650757e-07 7.0135146e-08 2.0962374e-08 -233.7065 0 373197 -233.7065 -233.7065 -7.1827875e-08 -3.7285472e-08 -1.1416652e-07 -6.4031637e-08 -233.7065 0 Loop time of 11.5827 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 = -233.70618967 -233.706496566 -233.706496566 Force two-norm initial, final = 0.27452 2.97975e-10 Force max component initial, final = 0.212264 2.49229e-10 Final line search alpha, max atom move = 1 2.49229e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.145 | 10.145 | 10.145 | 0.0 | 87.59 Neigh | 0.23062 | 0.23062 | 0.23062 | 0.0 | 1.99 Comm | 0.36272 | 0.36272 | 0.36272 | 0.0 | 3.13 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.0017047 | 0.0017047 | 0.0017047 | 0.0 | 0.01 Other | | 0.8421 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27707 ave 27707 max 27707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27707 Ave neighs/atom = 238.853 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 : 373197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373197 -233.65069 -233.65069 51.680209 -7.5802039 -50.124495 212.74533 -233.65069 0 373200 -233.651 -233.651 30.128961 -147.58141 -29.289365 267.25766 -233.651 0 373300 -233.652 -233.652 -0.24405786 0.076853155 -0.1216944 -0.68733234 -233.652 0 373400 -233.65201 -233.65201 -0.073479555 -0.32218468 0.17826762 -0.07652161 -233.65201 0 373500 -233.65201 -233.65201 0.022226123 -0.070808838 0.20439136 -0.066904149 -233.65201 0 373600 -233.65201 -233.65201 0.0022063768 0.01740089 0.0071350533 -0.017916813 -233.65201 0 373700 -233.65201 -233.65201 0.0089853095 0.058894758 -0.034637394 0.0026985641 -233.65201 0 373800 -233.65201 -233.65201 -0.0015859302 -0.003801562 0.0011459646 -0.0021021934 -233.65201 0 373900 -233.65201 -233.65201 0.00032221972 0.00054897486 0.00037262124 4.5063063e-05 -233.65201 0 374000 -233.65201 -233.65201 -5.4953113e-09 7.7937084e-09 -1.6278391e-07 1.3850427e-07 -233.65201 0 374033 -233.65201 -233.65201 -1.9772341e-09 -2.7382161e-08 2.3237079e-08 -1.7866195e-09 -233.65201 0 Loop time of 11.6517 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.650694734 -233.652009089 -233.652009089 Force two-norm initial, final = 0.491492 3.40023e-10 Force max component initial, final = 0.464384 8.77491e-11 Final line search alpha, max atom move = 1 8.77491e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.28 | 10.28 | 10.28 | 0.0 | 88.23 Neigh | 0.33346 | 0.33346 | 0.33346 | 0.0 | 2.86 Comm | 0.29992 | 0.29992 | 0.29992 | 0.0 | 2.57 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0016804 | 0.0016804 | 0.0016804 | 0.0 | 0.01 Other | | 0.736 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27688 ave 27688 max 27688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27688 Ave neighs/atom = 238.69 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374033 -233.56992 -233.56992 81.523825 -50.149519 -31.871696 326.59269 -233.56992 0 374100 -233.57275 -233.57275 2.5830368 3.9508358 1.1923012 2.6059734 -233.57275 0 374200 -233.57279 -233.57279 -0.052357059 1.4744965 -0.60718697 -1.0243807 -233.57279 0 374300 -233.57279 -233.57279 -0.091273496 -0.061115433 -0.04792023 -0.16478482 -233.57279 0 374400 -233.57279 -233.57279 0.00038114944 0.0022796584 -0.00074761537 -0.0003885947 -233.57279 0 374500 -233.57279 -233.57279 8.2246252e-05 -0.0005157833 0.0004461 0.00031642206 -233.57279 0 374600 -233.57279 -233.57279 6.0723026e-06 2.6383385e-06 8.9485212e-06 6.6300482e-06 -233.57279 0 374611 -233.57279 -233.57279 -1.6918505e-05 -1.0969157e-06 -1.7268993e-05 -3.2389606e-05 -233.57279 0 Loop time of 8.2728 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.569918486 -233.572789889 -233.572789889 Force two-norm initial, final = 0.74502 1.01675e-07 Force max component initial, final = 0.712985 7.06999e-08 Final line search alpha, max atom move = 1 7.06999e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9608 | 6.9608 | 6.9608 | 0.0 | 84.14 Neigh | 0.45089 | 0.45089 | 0.45089 | 0.0 | 5.45 Comm | 0.29457 | 0.29457 | 0.29457 | 0.0 | 3.56 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0011694 | 0.0011694 | 0.0011694 | 0.0 | 0.01 Other | | 0.5651 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374611 -233.47206 -233.47206 96.386364 -93.687476 -18.52121 401.36778 -233.47206 0 374700 -233.47628 -233.47628 0.79404294 2.1597659 0.25585893 -0.033496019 -233.47628 0 374800 -233.47636 -233.47636 0.29573229 -1.3649918 1.2503523 1.0018364 -233.47636 0 374900 -233.47636 -233.47636 0.018197333 0.0022860471 0.04965336 0.002652591 -233.47636 0 375000 -233.47636 -233.47636 -8.3888329e-07 -1.7635529e-06 1.8329475e-06 -2.5860445e-06 -233.47636 0 375081 -233.47636 -233.47636 5.4506775e-08 1.0011172e-07 5.0125092e-08 1.3283515e-08 -233.47636 0 Loop time of 6.81878 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.472062959 -233.476356518 -233.476356518 Force two-norm initial, final = 0.925663 4.19371e-10 Force max component initial, final = 0.876409 2.18701e-10 Final line search alpha, max atom move = 1 2.18701e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5987 | 5.5987 | 5.5987 | 0.0 | 82.11 Neigh | 0.47227 | 0.47227 | 0.47227 | 0.0 | 6.93 Comm | 0.26451 | 0.26451 | 0.26451 | 0.0 | 3.88 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.01 Other | | 0.4822 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 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 : 375081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375081 -233.36551 -233.36551 108.44133 -118.7809 -5.6819846 449.78687 -233.36551 0 375100 -233.36998 -233.36998 -31.81426 -44.994898 32.985965 -83.433848 -233.36998 0 375200 -233.37069 -233.37069 -3.0155015 -17.425012 3.7458538 4.6326537 -233.37069 0 375300 -233.3707 -233.3707 0.5664846 0.35013689 1.1195354 0.22978153 -233.3707 0 375400 -233.3707 -233.3707 -0.23367487 -0.191719 -0.42805441 -0.0812512 -233.3707 0 375500 -233.3707 -233.3707 0.068604187 0.037370751 0.21699743 -0.048555619 -233.3707 0 375600 -233.3707 -233.3707 0.013675809 0.0098211931 0.011880199 0.019326036 -233.3707 0 375700 -233.3707 -233.3707 0.0013019568 0.0018684404 -0.0011022756 0.0031397057 -233.3707 0 375800 -233.3707 -233.3707 0.00035842053 0.00069782233 0.00075684219 -0.00037940293 -233.3707 0 375900 -233.3707 -233.3707 2.088359e-08 2.1830588e-07 -3.9281081e-07 2.3715571e-07 -233.3707 0 376000 -233.3707 -233.3707 -2.2216398e-09 -5.7567285e-10 -2.4410879e-09 -3.6481587e-09 -233.3707 0 376100 -233.3707 -233.3707 -1.7838176e-08 -3.106135e-08 8.807246e-09 -3.1260423e-08 -233.3707 0 376170 -233.3707 -233.3707 -1.4874981e-10 1.7283828e-10 -1.7152739e-10 -4.4756032e-10 -233.3707 0 Loop time of 15.2191 on 1 procs for 1089 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.365505536 -233.370702873 -233.370702873 Force two-norm initial, final = 1.04311 1.66192e-12 Force max component initial, final = 0.982391 9.77372e-13 Final line search alpha, max atom move = 1 9.77372e-13 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.148 | 13.148 | 13.148 | 0.0 | 86.39 Neigh | 0.40283 | 0.40283 | 0.40283 | 0.0 | 2.65 Comm | 0.51114 | 0.51114 | 0.51114 | 0.0 | 3.36 Output | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.00 Modify | 0.022587 | 0.022587 | 0.022587 | 0.0 | 0.15 Other | | 1.134 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 105 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 : 376170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376170 -233.25802 -233.25802 114.91842 -129.97224 4.1560612 470.57143 -233.25802 0 376200 -233.26308 -233.26308 -10.328613 -43.921417 28.937718 -16.002139 -233.26308 0 376300 -233.26346 -233.26346 0.80869327 0.47403968 2.2509668 -0.2989267 -233.26346 0 376400 -233.26348 -233.26348 -1.2195572 -1.6212722 -1.3043846 -0.73301488 -233.26348 0 376500 -233.26348 -233.26348 -1.001452 -0.93720913 -0.82029053 -1.2468563 -233.26348 0 376600 -233.26349 -233.26349 0.0031497912 -0.016008219 0.034931235 -0.0094736431 -233.26349 0 376700 -233.26349 -233.26349 -0.0040687273 0.0071585754 -0.013697783 -0.0056669743 -233.26349 0 376734 -233.26349 -233.26349 0.0017336716 -0.0013102812 0.0028100204 0.0037012757 -233.26349 0 Loop time of 8.25712 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.258018927 -233.263485496 -233.263485496 Force two-norm initial, final = 1.09368 1.64278e-05 Force max component initial, final = 1.0281 8.08538e-06 Final line search alpha, max atom move = 1 8.08538e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8563 | 6.8563 | 6.8563 | 0.0 | 83.03 Neigh | 0.65533 | 0.65533 | 0.65533 | 0.0 | 7.94 Comm | 0.17404 | 0.17404 | 0.17404 | 0.0 | 2.11 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.00 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.01 Other | | 0.5701 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 Neighbor list builds = 123 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 : 376734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376734 -233.15579 -233.15579 113.56218 -132.82718 10.550476 462.96324 -233.15579 0 376800 -233.1607 -233.1607 4.1340978 -5.305149 6.8279189 10.879523 -233.1607 0 376900 -233.16087 -233.16087 -1.2277863 -1.7916057 -1.0448153 -0.84693798 -233.16087 0 377000 -233.16088 -233.16088 0.0018326535 0.26159024 -0.15200431 -0.10408797 -233.16088 0 377100 -233.16088 -233.16088 0.20101539 0.54133959 0.12698249 -0.065275893 -233.16088 0 377200 -233.16088 -233.16088 -0.082196522 -0.11134559 -0.090465654 -0.04477832 -233.16088 0 377300 -233.16088 -233.16088 -5.3606009e-05 -0.0017221165 0.0054537559 -0.0038924575 -233.16088 0 377400 -233.16088 -233.16088 0.00013655467 0.00013484072 0.00022740641 4.7416874e-05 -233.16088 0 377500 -233.16088 -233.16088 -1.0650322e-05 -1.0104142e-05 -1.1185108e-05 -1.0661717e-05 -233.16088 0 377506 -233.16088 -233.16088 1.1811725e-07 2.2558079e-07 -4.4666086e-09 1.3323756e-07 -233.16088 0 Loop time of 11.0146 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.155787349 -233.160880968 -233.160880968 Force two-norm initial, final = 1.07835 1.00206e-09 Force max component initial, final = 1.01181 4.93269e-10 Final line search alpha, max atom move = 0.5 2.46635e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3717 | 9.3717 | 9.3717 | 0.0 | 85.08 Neigh | 0.64006 | 0.64006 | 0.64006 | 0.0 | 5.81 Comm | 0.21004 | 0.21004 | 0.21004 | 0.0 | 1.91 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.0015705 | 0.0015705 | 0.0015705 | 0.0 | 0.01 Other | | 0.7909 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377506 -233.06313 -233.06313 100.90054 -130.08636 11.348733 421.43925 -233.06313 0 377600 -233.0673 -233.0673 -0.96373621 -5.0277933 26.367235 -24.23065 -233.0673 0 377700 -233.06735 -233.06735 0.16383229 -0.62285354 0.020710343 1.0936401 -233.06735 0 377800 -233.06735 -233.06735 0.19481977 0.30346381 0.15797326 0.12302224 -233.06735 0 377900 -233.06735 -233.06735 -0.059546385 -0.25490152 -0.03096016 0.10722253 -233.06735 0 378000 -233.06735 -233.06735 -0.031397019 -0.027237477 -0.11748657 0.050532991 -233.06735 0 378100 -233.06735 -233.06735 -0.043812029 -0.0019322698 -0.037180245 -0.092323571 -233.06735 0 378200 -233.06735 -233.06735 0.038017761 -0.0067586187 0.04686371 0.073948191 -233.06735 0 378291 -233.06735 -233.06735 -0.0015212354 -0.00099841213 0.003135047 -0.006700341 -233.06735 0 Loop time of 11.2164 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 = -233.06313391 -233.067350718 -233.067350718 Force two-norm initial, final = 0.987641 3.27171e-05 Force max component initial, final = 0.921355 1.46469e-05 Final line search alpha, max atom move = 1 1.46469e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6681 | 9.6681 | 9.6681 | 0.0 | 86.20 Neigh | 0.58706 | 0.58706 | 0.58706 | 0.0 | 5.23 Comm | 0.24649 | 0.24649 | 0.24649 | 0.0 | 2.20 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.022047 | 0.022047 | 0.022047 | 0.0 | 0.20 Other | | 0.6924 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27691 ave 27691 max 27691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27691 Ave neighs/atom = 238.716 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 : 378291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378291 -232.98285 -232.98285 91.394601 -114.10356 16.965155 371.32221 -232.98285 0 378300 -232.98522 -232.98522 -169.52479 -245.33247 -64.874373 -198.36754 -232.98522 0 378400 -232.98606 -232.98606 2.035673 3.3320624 5.5962711 -2.8213143 -232.98606 0 378500 -232.98608 -232.98608 -1.3259956 -1.4184733 -1.7440587 -0.81545474 -232.98608 0 378600 -232.98608 -232.98608 -0.09527315 -0.22208878 0.27920671 -0.34293738 -232.98608 0 378700 -232.98608 -232.98608 0.006900427 0.0056522222 0.010305905 0.0047431544 -232.98608 0 378800 -232.98608 -232.98608 0.00088904873 -0.0010896944 0.0011436207 0.0026132198 -232.98608 0 378900 -232.98608 -232.98608 -0.0012165348 -0.00086690101 -0.0013232588 -0.0014594446 -232.98608 0 379000 -232.98608 -232.98608 1.148814e-07 -2.1952904e-05 -1.2752959e-05 3.5050507e-05 -232.98608 0 379100 -232.98608 -232.98608 -9.681642e-08 -2.7965202e-07 -9.2200513e-08 8.1403269e-08 -232.98608 0 379200 -232.98608 -232.98608 1.4878009e-10 4.4926384e-11 1.2860028e-09 -8.845889e-10 -232.98608 0 379203 -232.98608 -232.98608 4.0128306e-11 2.6877182e-10 3.4556442e-10 -4.9395132e-10 -232.98608 0 Loop time of 12.8015 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 = -232.982851408 -232.986079269 -232.986079269 Force two-norm initial, final = 0.87017 2.71643e-12 Force max component initial, final = 0.812032 1.08013e-12 Final line search alpha, max atom move = 1 1.08013e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.254 | 11.254 | 11.254 | 0.0 | 87.91 Neigh | 0.52453 | 0.52453 | 0.52453 | 0.0 | 4.10 Comm | 0.29356 | 0.29356 | 0.29356 | 0.0 | 2.29 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0018578 | 0.0018578 | 0.0018578 | 0.0 | 0.01 Other | | 0.7272 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27737 ave 27737 max 27737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27737 Ave neighs/atom = 239.112 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379203 -232.91716 -232.91716 75.521722 -93.600301 11.897428 308.26804 -232.91716 0 379300 -232.91935 -232.91935 -0.4305961 -0.31907234 0.17972785 -1.1524438 -232.91935 0 379400 -232.91935 -232.91935 0.78492247 1.7205668 0.56980375 0.064396886 -232.91935 0 379500 -232.91936 -232.91936 -0.37772878 0.060657114 -0.59280632 -0.60103713 -232.91936 0 379600 -232.91936 -232.91936 0.00361344 -0.10457765 0.039354086 0.076063879 -232.91936 0 379700 -232.91936 -232.91936 0.019078075 0.027076994 0.022465511 0.007691722 -232.91936 0 379800 -232.91936 -232.91936 0.001583365 -0.00030569985 -0.0023122035 0.0073679984 -232.91936 0 379900 -232.91936 -232.91936 0.0038242667 0.0054882324 0.0035230472 0.0024615206 -232.91936 0 380000 -232.91936 -232.91936 1.1784969e-10 1.4005322e-07 -3.6871827e-07 2.290186e-07 -232.91936 0 380100 -232.91936 -232.91936 7.1728097e-08 1.1753792e-08 9.4695905e-08 1.087346e-07 -232.91936 0 380199 -232.91936 -232.91936 -8.3721789e-10 1.4994902e-09 -1.5573439e-08 1.1562295e-08 -232.91936 0 Loop time of 13.8131 on 1 procs for 996 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.917156423 -232.919355952 -232.919355952 Force two-norm initial, final = 0.721329 4.27044e-11 Force max component initial, final = 0.674327 3.40723e-11 Final line search alpha, max atom move = 1 3.40723e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.327 | 12.327 | 12.327 | 0.0 | 89.24 Neigh | 0.36294 | 0.36294 | 0.36294 | 0.0 | 2.63 Comm | 0.2851 | 0.2851 | 0.2851 | 0.0 | 2.06 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.022438 | 0.022438 | 0.022438 | 0.0 | 0.16 Other | | 0.8156 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27734 ave 27734 max 27734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27734 Ave neighs/atom = 239.086 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380199 -232.86718 -232.86718 57.186028 -73.562313 9.2979161 235.82248 -232.86718 0 380200 -232.86727 -232.86727 -37.339019 -50.46601 -27.429536 -34.121511 -232.86727 0 380300 -232.86846 -232.86846 -0.020004291 1.5252638 -0.69920595 -0.88607071 -232.86846 0 380400 -232.86847 -232.86847 -0.32648998 -0.3673347 -0.54442313 -0.067712099 -232.86847 0 380500 -232.86847 -232.86847 -0.060566987 -0.16307933 0.050121184 -0.068742812 -232.86847 0 380600 -232.86847 -232.86847 0.0019803804 0.058017317 -0.021828694 -0.030247482 -232.86847 0 380656 -232.86847 -232.86847 -0.017206128 -0.013484489 -0.016063816 -0.02207008 -232.86847 0 Loop time of 6.67473 on 1 procs for 457 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.867184219 -232.868472973 -232.868472973 Force two-norm initial, final = 0.553045 9.97407e-05 Force max component initial, final = 0.515975 4.82871e-05 Final line search alpha, max atom move = 1 4.82871e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4538 | 5.4538 | 5.4538 | 0.0 | 81.71 Neigh | 0.48693 | 0.48693 | 0.48693 | 0.0 | 7.30 Comm | 0.22736 | 0.22736 | 0.22736 | 0.0 | 3.41 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.021401 | 0.021401 | 0.021401 | 0.0 | 0.32 Other | | 0.485 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27736 ave 27736 max 27736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27736 Ave neighs/atom = 239.103 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380656 -232.8337 -232.8337 37.772809 -52.327859 6.4652642 159.18102 -232.8337 0 380700 -232.83425 -232.83425 -3.49375 -1.2944851 -3.162978 -6.0237869 -232.83425 0 380800 -232.83427 -232.83427 -2.3812619 -3.8983449 -2.774494 -0.47094683 -232.83427 0 380900 -232.83428 -232.83428 -1.7181342 -0.088283787 -3.0026514 -2.0634675 -232.83428 0 381000 -232.83428 -232.83428 -0.24402342 -0.28278248 -0.23294739 -0.2163404 -232.83428 0 381100 -232.83428 -232.83428 0.0012090657 -0.0057875944 0.0029467553 0.0064680362 -232.83428 0 381200 -232.83428 -232.83428 0.0027294104 0.010338576 -0.0036533015 0.0015029569 -232.83428 0 381300 -232.83428 -232.83428 0.00052548027 0.00039617324 0.0010486259 0.00013164173 -232.83428 0 381400 -232.83428 -232.83428 -1.0836729e-05 -3.6944717e-05 -3.320287e-05 3.7637401e-05 -232.83428 0 381466 -232.83428 -232.83428 1.2672462e-08 6.6642139e-09 2.2303888e-08 9.0492835e-09 -232.83428 0 Loop time of 11.2961 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.833696099 -232.83428496 -232.83428496 Force two-norm initial, final = 0.375015 1.05737e-10 Force max component initial, final = 0.348348 4.88139e-11 Final line search alpha, max atom move = 1 4.88139e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7822 | 9.7822 | 9.7822 | 0.0 | 86.60 Neigh | 0.38876 | 0.38876 | 0.38876 | 0.0 | 3.44 Comm | 0.36768 | 0.36768 | 0.36768 | 0.0 | 3.25 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0016367 | 0.0016367 | 0.0016367 | 0.0 | 0.01 Other | | 0.7556 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27720 ave 27720 max 27720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27720 Ave neighs/atom = 238.966 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381466 -232.81708 -232.81708 18.811082 -23.483791 2.9284035 76.988633 -232.81708 0 381500 -232.81722 -232.81722 4.4546153 3.3759733 5.1190482 4.8688244 -232.81722 0 381600 -232.81723 -232.81723 -0.60667853 -0.33203298 -0.88300659 -0.60499601 -232.81723 0 381700 -232.81723 -232.81723 0.38337442 0.49875026 0.2998683 0.35150471 -232.81723 0 381800 -232.81723 -232.81723 -0.4780363 -0.68231616 -0.85528214 0.10348939 -232.81723 0 381900 -232.81723 -232.81723 0.0087946163 0.030910615 0.026391495 -0.030918261 -232.81723 0 382000 -232.81723 -232.81723 0.0019546148 -0.00074147022 0.0027966626 0.0038086519 -232.81723 0 382100 -232.81723 -232.81723 1.7040294e-05 7.1530109e-05 4.8520294e-05 -6.8929521e-05 -232.81723 0 382200 -232.81723 -232.81723 9.9798893e-05 7.5914952e-05 7.5262206e-05 0.00014821952 -232.81723 0 382300 -232.81723 -232.81723 2.2924204e-09 7.7267435e-09 1.2676607e-08 -1.352609e-08 -232.81723 0 382353 -232.81723 -232.81723 -1.1040338e-08 3.74627e-09 -2.3230345e-09 -3.4544249e-08 -232.81723 0 Loop time of 12.1065 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 = -232.817076896 -232.817230038 -232.817230038 Force two-norm initial, final = 0.180673 7.89257e-11 Force max component initial, final = 0.168501 7.56046e-11 Final line search alpha, max atom move = 1 7.56046e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.897 | 10.897 | 10.897 | 0.0 | 90.01 Neigh | 0.18461 | 0.18461 | 0.18461 | 0.0 | 1.52 Comm | 0.27585 | 0.27585 | 0.27585 | 0.0 | 2.28 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.001781 | 0.001781 | 0.001781 | 0.0 | 0.01 Other | | 0.7466 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27710 ave 27710 max 27710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27710 Ave neighs/atom = 238.879 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382353 -232.81746 -232.81746 2.4071865 4.8320612 -2.5146461 4.9041443 -232.81746 0 382400 -232.81747 -232.81747 0.61862054 1.0270879 0.56896215 0.25981158 -232.81747 0 382500 -232.81747 -232.81747 0.32371357 0.36176745 0.60531526 0.0040579949 -232.81747 0 382600 -232.81747 -232.81747 -0.52213193 -0.33085893 0.067802499 -1.3033394 -232.81747 0 382700 -232.81747 -232.81747 -0.10524529 -0.065929235 -0.46284825 0.21304163 -232.81747 0 382800 -232.81747 -232.81747 0.018187906 -0.0021261811 0.01092095 0.045768949 -232.81747 0 382900 -232.81747 -232.81747 0.024873263 0.021903555 0.023906791 0.028809443 -232.81747 0 383000 -232.81747 -232.81747 -0.019798307 0.00023745778 0.0019697392 -0.061602117 -232.81747 0 383083 -232.81747 -232.81747 -0.0011249998 -0.0011498246 -0.0014745853 -0.00075058955 -232.81747 0 Loop time of 9.77915 on 1 procs for 730 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 = -232.81745972 -232.817471918 -232.817471918 Force two-norm initial, final = 0.0192999 8.37848e-06 Force max component initial, final = 0.0107341 3.22759e-06 Final line search alpha, max atom move = 1 3.22759e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9181 | 8.9181 | 8.9181 | 0.0 | 91.19 Neigh | 0.068163 | 0.068163 | 0.068163 | 0.0 | 0.70 Comm | 0.20744 | 0.20744 | 0.20744 | 0.0 | 2.12 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0014875 | 0.0014875 | 0.0014875 | 0.0 | 0.02 Other | | 0.5837 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27715 ave 27715 max 27715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27715 Ave neighs/atom = 238.922 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 : 383083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383083 -232.83487 -232.83487 -18.925634 27.048035 -5.8711272 -77.953809 -232.83487 0 383100 -232.835 -232.835 -0.63406639 1.7329327 -2.245862 -1.3892698 -232.835 0 383200 -232.83503 -232.83503 1.2144082 -0.4263944 3.2895907 0.78002821 -232.83503 0 383300 -232.83503 -232.83503 -0.052439595 1.0277263 -1.0873201 -0.097725037 -232.83503 0 383400 -232.83503 -232.83503 0.17206111 0.094751899 -0.45593735 0.87736878 -232.83503 0 383500 -232.83503 -232.83503 0.016532166 0.015887227 0.019412299 0.014296972 -232.83503 0 383600 -232.83503 -232.83503 -0.01185246 -0.016034438 -0.0076791582 -0.011843783 -232.83503 0 383700 -232.83503 -232.83503 -1.7781837e-05 -2.7936795e-05 -2.0982928e-05 -4.4257873e-06 -232.83503 0 383800 -232.83503 -232.83503 -8.515821e-08 -2.7474656e-08 -1.8404118e-07 -4.3958791e-08 -232.83503 0 383900 -232.83503 -232.83503 -2.0192155e-08 -6.1402393e-08 6.0676111e-09 -5.2416819e-09 -232.83503 0 383929 -232.83503 -232.83503 1.4094004e-08 2.2686271e-08 -2.1275172e-08 4.0870913e-08 -232.83503 0 Loop time of 11.4825 on 1 procs for 846 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.834865019 -232.835031076 -232.835031076 Force two-norm initial, final = 0.185448 1.12613e-10 Force max component initial, final = 0.170625 8.94591e-11 Final line search alpha, max atom move = 1 8.94591e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.455 | 10.455 | 10.455 | 0.0 | 91.05 Neigh | 0.15 | 0.15 | 0.15 | 0.0 | 1.31 Comm | 0.26876 | 0.26876 | 0.26876 | 0.0 | 2.34 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.022195 | 0.022195 | 0.022195 | 0.0 | 0.19 Other | | 0.5862 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27737 ave 27737 max 27737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27737 Ave neighs/atom = 239.112 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 : 383929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383929 -232.86921 -232.86921 -38.982184 48.617349 -6.8765244 -158.68738 -232.86921 0 384000 -232.86979 -232.86979 0.95400008 2.9266303 0.43071517 -0.49534528 -232.86979 0 384100 -232.86981 -232.86981 0.33898761 0.191882 -0.94804065 1.7731215 -232.86981 0 384200 -232.86981 -232.86981 0.0053806957 -0.10488114 0.028921239 0.092101984 -232.86981 0 384300 -232.86981 -232.86981 0.01123526 0.017392336 0.020240176 -0.0039267318 -232.86981 0 384400 -232.86981 -232.86981 -4.310279e-05 -0.00024394268 5.7735346e-05 5.6898967e-05 -232.86981 0 384500 -232.86981 -232.86981 -4.1540846e-07 -5.0323135e-07 3.0898877e-07 -1.0519828e-06 -232.86981 0 384600 -232.86981 -232.86981 2.3105957e-08 1.1215565e-08 2.3111379e-08 3.4990928e-08 -232.86981 0 384647 -232.86981 -232.86981 1.2659503e-08 1.4857799e-08 1.6044704e-08 7.0760055e-09 -232.86981 0 Loop time of 10.0217 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 = -232.86921042 -232.869814633 -232.869814633 Force two-norm initial, final = 0.371471 6.94975e-11 Force max component initial, final = 0.347311 3.51129e-11 Final line search alpha, max atom move = 1 3.51129e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7947 | 8.7947 | 8.7947 | 0.0 | 87.76 Neigh | 0.34552 | 0.34552 | 0.34552 | 0.0 | 3.45 Comm | 0.20345 | 0.20345 | 0.20345 | 0.0 | 2.03 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0014586 | 0.0014586 | 0.0014586 | 0.0 | 0.01 Other | | 0.6763 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27765 ave 27765 max 27765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27765 Ave neighs/atom = 239.353 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384647 -232.92001 -232.92001 -57.989703 69.388387 -9.3345267 -234.02297 -232.92001 0 384700 -232.92126 -232.92126 -2.8245797 0.16010189 -8.1866115 -0.44722955 -232.92126 0 384800 -232.9213 -232.9213 5.4364641 3.2700695 7.1936441 5.8456788 -232.9213 0 384900 -232.9213 -232.9213 -0.049595197 -0.011679483 0.16824881 -0.30535492 -232.9213 0 385000 -232.9213 -232.9213 -0.19414588 -1.1535803 0.27595546 0.29518716 -232.9213 0 385100 -232.9213 -232.9213 0.012811672 0.01149536 0.0021111616 0.024828493 -232.9213 0 385200 -232.9213 -232.9213 -0.0043167682 -0.0018903933 -0.0037455139 -0.0073143974 -232.9213 0 385253 -232.9213 -232.9213 -0.0024214674 -0.0036255427 -0.00254789 -0.0010909694 -232.9213 0 Loop time of 8.73898 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.920007055 -232.921304007 -232.921304007 Force two-norm initial, final = 0.546035 1.6862e-05 Force max component initial, final = 0.512129 7.93188e-06 Final line search alpha, max atom move = 1 7.93188e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2872 | 7.2872 | 7.2872 | 0.0 | 83.39 Neigh | 0.60296 | 0.60296 | 0.60296 | 0.0 | 6.90 Comm | 0.22489 | 0.22489 | 0.22489 | 0.0 | 2.57 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.01 Other | | 0.6225 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27800 ave 27800 max 27800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27800 Ave neighs/atom = 239.655 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385253 -232.98645 -232.98645 -69.551943 93.420797 -10.458371 -291.61826 -232.98645 0 385300 -232.98846 -232.98846 10.017474 11.185809 8.8975292 9.9690851 -232.98846 0 385400 -232.98858 -232.98858 -1.4572902 -2.9906343 -2.3322848 0.95104847 -232.98858 0 385500 -232.98858 -232.98858 -0.33543308 0.028876781 -0.34370434 -0.69147168 -232.98858 0 385600 -232.98858 -232.98858 -0.35145781 0.061533062 -0.85808913 -0.25781736 -232.98858 0 385700 -232.98858 -232.98858 0.027238633 -0.032222307 -0.016947066 0.13088527 -232.98858 0 385800 -232.98858 -232.98858 0.031919985 0.11445746 0.025985916 -0.044683419 -232.98858 0 385900 -232.98858 -232.98858 -0.036084713 -0.030165874 -0.0023801126 -0.075708152 -232.98858 0 386000 -232.98858 -232.98858 -0.0023385233 -0.017250249 0.0055097322 0.0047249464 -232.98858 0 386100 -232.98858 -232.98858 -0.0016281159 -0.019712646 0.0073583857 0.0074699129 -232.98858 0 386200 -232.98858 -232.98858 -0.00028902954 -0.0016754043 0.0016094393 -0.0008011236 -232.98858 0 386300 -232.98858 -232.98858 -0.00027307085 -0.0017886782 0.0021682104 -0.0011987447 -232.98858 0 386400 -232.98858 -232.98858 -3.612537e-08 -1.193546e-07 -1.3752698e-07 1.4850547e-07 -232.98858 0 386420 -232.98858 -232.98858 3.8759496e-08 6.8360898e-09 7.8534891e-08 3.0907507e-08 -232.98858 0 Loop time of 16.186 on 1 procs for 1167 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.986454263 -232.988583128 -232.988583128 Force two-norm initial, final = 0.685513 2.01038e-10 Force max component initial, final = 0.638049 1.71802e-10 Final line search alpha, max atom move = 1 1.71802e-10 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.161 | 14.161 | 14.161 | 0.0 | 87.49 Neigh | 0.6221 | 0.6221 | 0.6221 | 0.0 | 3.84 Comm | 0.42213 | 0.42213 | 0.42213 | 0.0 | 2.61 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.00 Modify | 0.022759 | 0.022759 | 0.022759 | 0.0 | 0.14 Other | | 0.9579 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27797 ave 27797 max 27797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27797 Ave neighs/atom = 239.629 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 : 386420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386420 -233.06731 -233.06731 -86.285482 106.45443 -12.234126 -353.07675 -233.06731 0 386500 -233.07041 -233.07041 1.2484006 -7.3338869 6.7216519 4.3574367 -233.07041 0 386600 -233.07044 -233.07044 0.66101125 1.1504676 0.56776831 0.26479782 -233.07044 0 386700 -233.07044 -233.07044 0.048876472 0.70634881 -0.090817632 -0.46890176 -233.07044 0 386800 -233.07044 -233.07044 0.15353131 0.25954194 0.097005589 0.10404641 -233.07044 0 386900 -233.07044 -233.07044 -0.044582287 -0.046907568 -0.031292764 -0.055546528 -233.07044 0 387000 -233.07044 -233.07044 -0.001268666 -0.0043416301 0.0009990005 -0.00046336847 -233.07044 0 387100 -233.07044 -233.07044 0.0018174139 0.0014469333 0.0021860598 0.0018192487 -233.07044 0 387200 -233.07044 -233.07044 9.2723643e-05 6.7433165e-05 0.00011507106 9.5666707e-05 -233.07044 0 387268 -233.07044 -233.07044 -5.7607572e-07 1.4875805e-07 3.1797749e-07 -2.1949627e-06 -233.07044 0 Loop time of 11.8947 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.067312832 -233.070439989 -233.070439989 Force two-norm initial, final = 0.825336 4.90568e-09 Force max component initial, final = 0.772339 4.80173e-09 Final line search alpha, max atom move = 1 4.80173e-09 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.19 | 10.19 | 10.19 | 0.0 | 85.66 Neigh | 0.57707 | 0.57707 | 0.57707 | 0.0 | 4.85 Comm | 0.29008 | 0.29008 | 0.29008 | 0.0 | 2.44 Output | 0.020763 | 0.020763 | 0.020763 | 0.0 | 0.17 Modify | 0.001719 | 0.001719 | 0.001719 | 0.0 | 0.01 Other | | 0.8156 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27709 ave 27709 max 27709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27709 Ave neighs/atom = 238.871 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387268 -233.16047 -233.16047 -96.715866 116.98062 -9.0377482 -398.09047 -233.16047 0 387300 -233.1642 -233.1642 -10.971695 -1.8015695 -24.967496 -6.1460198 -233.1642 0 387400 -233.16451 -233.16451 2.2101837 9.5450144 1.9231571 -4.8376204 -233.16451 0 387500 -233.16453 -233.16453 1.3105254 0.84367023 4.0389749 -0.95106889 -233.16453 0 387600 -233.16453 -233.16453 0.31738886 -0.080919466 0.81670243 0.21638361 -233.16453 0 387700 -233.16453 -233.16453 0.15612423 -0.088477541 0.30560374 0.2512465 -233.16453 0 387800 -233.16453 -233.16453 0.0030168747 -0.0057633152 -0.0098708415 0.024684781 -233.16453 0 387826 -233.16453 -233.16453 0.00016968273 0.0021801968 -0.00053305954 -0.001138089 -233.16453 0 Loop time of 8.19283 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.160470197 -233.164532488 -233.164532488 Force two-norm initial, final = 0.928519 5.96391e-06 Force max component initial, final = 0.87056 4.76542e-06 Final line search alpha, max atom move = 1 4.76542e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6526 | 6.6526 | 6.6526 | 0.0 | 81.20 Neigh | 0.72015 | 0.72015 | 0.72015 | 0.0 | 8.79 Comm | 0.21141 | 0.21141 | 0.21141 | 0.0 | 2.58 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.017413 | 0.017413 | 0.017413 | 0.0 | 0.21 Other | | 0.591 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27675 ave 27675 max 27675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27675 Ave neighs/atom = 238.578 Neighbor list builds = 132 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387826 -233.26278 -233.26278 -102.72554 122.68586 -10.795048 -420.06742 -233.26278 0 387900 -233.26743 -233.26743 -5.7609136 -18.648613 1.5598233 -0.19395146 -233.26743 0 388000 -233.26756 -233.26756 0.33014386 -1.7281461 0.4867709 2.2318068 -233.26756 0 388100 -233.26756 -233.26756 0.14949633 -0.086665349 -0.145557 0.68071135 -233.26756 0 388200 -233.26756 -233.26756 0.029921345 0.026639477 0.13715769 -0.074033134 -233.26756 0 388300 -233.26756 -233.26756 0.042263913 -0.073122088 0.0016132899 0.19830054 -233.26756 0 388400 -233.26756 -233.26756 0.018957255 0.011938655 0.023788021 0.021145089 -233.26756 0 388500 -233.26756 -233.26756 8.5270203e-05 2.937063e-05 0.00020543623 2.1003753e-05 -233.26756 0 388600 -233.26756 -233.26756 -1.9259037e-06 8.7029768e-08 -3.599457e-06 -2.2652839e-06 -233.26756 0 388700 -233.26756 -233.26756 -2.7016866e-09 -5.8102392e-10 -6.0346396e-09 -1.4893965e-09 -233.26756 0 388773 -233.26756 -233.26756 1.8115607e-08 2.0471813e-08 1.1920042e-08 2.1954966e-08 -233.26756 0 Loop time of 13.5393 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.262782126 -233.267560707 -233.267560707 Force two-norm initial, final = 0.980312 7.7467e-11 Force max component initial, final = 0.918338 4.80029e-11 Final line search alpha, max atom move = 1 4.80029e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.586 | 11.586 | 11.586 | 0.0 | 85.57 Neigh | 0.88239 | 0.88239 | 0.88239 | 0.0 | 6.52 Comm | 0.41365 | 0.41365 | 0.41365 | 0.0 | 3.06 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.02229 | 0.02229 | 0.02229 | 0.0 | 0.16 Other | | 0.6348 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27679 ave 27679 max 27679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27679 Ave neighs/atom = 238.612 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 : 388773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388773 -233.3697 -233.3697 -105.67344 119.17517 -5.9303252 -430.26517 -233.3697 0 388800 -233.37438 -233.37438 -34.780209 -0.5577881 -25.135967 -78.646871 -233.37438 0 388900 -233.37479 -233.37479 -3.9054635 -2.2750287 -1.9634521 -7.4779098 -233.37479 0 389000 -233.37481 -233.37481 0.14135799 -2.1023248 1.1536583 1.3727404 -233.37481 0 389100 -233.37481 -233.37481 -0.012108588 -0.05234947 -0.04633176 0.062355467 -233.37481 0 389200 -233.37481 -233.37481 0.033762806 0.027537283 0.034694049 0.039057087 -233.37481 0 389300 -233.37481 -233.37481 0.0010397372 0.0060625876 -0.006301254 0.003357878 -233.37481 0 389400 -233.37481 -233.37481 0.00082325659 0.0012977479 0.00045109983 0.000720922 -233.37481 0 389500 -233.37481 -233.37481 2.8026289e-06 -1.5996884e-05 6.087895e-06 1.8316876e-05 -233.37481 0 389600 -233.37481 -233.37481 4.9721994e-09 8.2601381e-09 -1.7349725e-09 8.3914325e-09 -233.37481 0 389647 -233.37481 -233.37481 -1.288995e-09 -4.0806896e-09 -1.645961e-10 3.7830072e-10 -233.37481 0 Loop time of 12.5126 on 1 procs for 874 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 = -233.369702873 -233.374806845 -233.374806845 Force two-norm initial, final = 1.00025 1.64646e-11 Force max component initial, final = 0.940325 8.91328e-12 Final line search alpha, max atom move = 1 8.91328e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.818 | 10.818 | 10.818 | 0.0 | 86.46 Neigh | 0.52748 | 0.52748 | 0.52748 | 0.0 | 4.22 Comm | 0.36745 | 0.36745 | 0.36745 | 0.0 | 2.94 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.0018818 | 0.0018818 | 0.0018818 | 0.0 | 0.02 Other | | 0.797 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 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 : 389647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389647 -233.47512 -233.47512 -103.47166 103.35812 5.9750553 -419.74814 -233.47512 0 389700 -233.47969 -233.47969 6.0938079 -1.4864044 8.8487526 10.919076 -233.47969 0 389800 -233.48002 -233.48002 3.1040986 2.5273378 4.4719441 2.3130139 -233.48002 0 389900 -233.48004 -233.48004 -1.6256578 -1.2334395 -1.1583047 -2.4852292 -233.48004 0 390000 -233.48004 -233.48004 -1.1876047 -7.3942224 1.0988803 2.7325279 -233.48004 0 390100 -233.48004 -233.48004 -0.12684939 -0.015756862 -0.17559116 -0.18920017 -233.48004 0 390200 -233.48004 -233.48004 -0.00054062383 0.0012090259 -0.0020756231 -0.00075527429 -233.48004 0 390283 -233.48004 -233.48004 -0.0028460592 -0.0022009352 -0.0053491488 -0.00098809354 -233.48004 0 Loop time of 9.94851 on 1 procs for 636 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 = -233.475118252 -233.480041319 -233.480041319 Force two-norm initial, final = 0.968642 1.28422e-05 Force max component initial, final = 0.917047 1.16838e-05 Final line search alpha, max atom move = 1 1.16838e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2644 | 8.2644 | 8.2644 | 0.0 | 83.07 Neigh | 0.8131 | 0.8131 | 0.8131 | 0.0 | 8.17 Comm | 0.28811 | 0.28811 | 0.28811 | 0.0 | 2.90 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0015798 | 0.0015798 | 0.0015798 | 0.0 | 0.02 Other | | 0.5811 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 158 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390283 -233.57176 -233.57176 -90.254306 82.944658 17.864416 -371.57199 -233.57176 0 390300 -233.57513 -233.57513 -3.2522223 -10.271861 -12.81919 13.334383 -233.57513 0 390400 -233.57573 -233.57573 2.2373852 7.9167468 4.8879016 -6.0924929 -233.57573 0 390500 -233.57576 -233.57576 -0.13045873 -0.15521602 -0.059208704 -0.17695146 -233.57576 0 390600 -233.57576 -233.57576 -0.15701648 -0.21320047 -0.0015568581 -0.25629211 -233.57576 0 390700 -233.57576 -233.57576 -0.10979979 -0.11044672 -0.14223919 -0.076713446 -233.57576 0 390800 -233.57576 -233.57576 -0.030698327 -0.043006454 -0.02560442 -0.023484107 -233.57576 0 390900 -233.57576 -233.57576 -0.0052008446 -0.0039705402 -0.0054596659 -0.0061723277 -233.57576 0 391000 -233.57576 -233.57576 -0.0020393557 -0.0025848498 -0.0021325876 -0.0014006296 -233.57576 0 391052 -233.57576 -233.57576 -2.8882491e-06 -6.1401829e-06 -3.9916762e-06 1.467112e-06 -233.57576 0 Loop time of 11.7322 on 1 procs for 769 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 = -233.57175936 -233.575756529 -233.575756529 Force two-norm initial, final = 0.854919 2.11586e-07 Force max component initial, final = 0.811544 4.14994e-08 Final line search alpha, max atom move = 1 4.14994e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5568 | 9.5568 | 9.5568 | 0.0 | 81.46 Neigh | 0.76405 | 0.76405 | 0.76405 | 0.0 | 6.51 Comm | 0.42469 | 0.42469 | 0.42469 | 0.0 | 3.62 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.038562 | 0.038562 | 0.038562 | 0.0 | 0.33 Other | | 0.9477 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 143 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391052 -233.65131 -233.65131 -74.109135 46.56741 31.538172 -300.43299 -233.65131 0 391100 -233.65379 -233.65379 -0.93225141 25.514062 -26.536177 -1.7746396 -233.65379 0 391200 -233.65396 -233.65396 -2.4764375 -1.1376019 -5.1601925 -1.131518 -233.65396 0 391300 -233.65397 -233.65397 -0.26376428 -0.50764204 -0.75041229 0.46676151 -233.65397 0 391400 -233.65397 -233.65397 -0.47674117 -0.79438316 0.11240017 -0.74824052 -233.65397 0 391500 -233.65397 -233.65397 -0.0058960211 0.042777758 -0.1339116 0.073445778 -233.65397 0 391600 -233.65397 -233.65397 -8.6804686e-05 -0.002419803 0.0086794641 -0.0065200751 -233.65397 0 391686 -233.65397 -233.65397 -0.0048331128 -0.00023060858 -0.01392187 -0.00034685992 -233.65397 0 Loop time of 9.38096 on 1 procs for 634 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 = -233.651309227 -233.65396909 -233.65396909 Force two-norm initial, final = 0.686157 3.10196e-05 Force max component initial, final = 0.656 3.03924e-05 Final line search alpha, max atom move = 1 3.03924e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.984 | 7.984 | 7.984 | 0.0 | 85.11 Neigh | 0.58732 | 0.58732 | 0.58732 | 0.0 | 6.26 Comm | 0.25087 | 0.25087 | 0.25087 | 0.0 | 2.67 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 0.01 Other | | 0.5573 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 103 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391686 -233.7059 -233.7059 -50.816988 4.3821536 48.451514 -205.28463 -233.7059 0 391700 -233.70691 -233.70691 -5.6121242 32.192778 -4.2330252 -44.796125 -233.70691 0 391800 -233.70713 -233.70713 -1.2816389 0.83406851 -1.4152905 -3.2636948 -233.70713 0 391900 -233.70714 -233.70714 0.3196736 0.26998206 0.77964029 -0.090601566 -233.70714 0 392000 -233.70714 -233.70714 0.17318781 0.32461801 -0.12503279 0.31997821 -233.70714 0 392100 -233.70714 -233.70714 -0.019471591 -0.057852132 0.0021383156 -0.002700955 -233.70714 0 392200 -233.70714 -233.70714 -0.00097187347 -0.003343682 0.0035715699 -0.0031435082 -233.70714 0 392300 -233.70714 -233.70714 -0.0021907737 -0.0025533067 -0.00093843262 -0.0030805817 -233.70714 0 392400 -233.70714 -233.70714 -1.441537e-05 3.3890949e-05 -4.3748522e-05 -3.3388538e-05 -233.70714 0 392500 -233.70714 -233.70714 7.8435305e-07 5.876428e-07 5.8635945e-07 1.1790569e-06 -233.70714 0 392600 -233.70714 -233.70714 -3.4974482e-10 4.4787438e-10 1.6658909e-10 -1.6636979e-09 -233.70714 0 392689 -233.70714 -233.70714 -7.0564344e-10 -8.5259616e-10 -2.7194641e-09 1.4551299e-09 -233.70714 0 Loop time of 13.7827 on 1 procs for 1003 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.705897034 -233.707144749 -233.707144749 Force two-norm initial, final = 0.473448 7.08447e-12 Force max component initial, final = 0.44815 5.93566e-12 Final line search alpha, max atom move = 1 5.93566e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.93 | 11.93 | 11.93 | 0.0 | 86.56 Neigh | 0.45901 | 0.45901 | 0.45901 | 0.0 | 3.33 Comm | 0.37834 | 0.37834 | 0.37834 | 0.0 | 2.75 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0020869 | 0.0020869 | 0.0020869 | 0.0 | 0.02 Other | | 1.013 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27671 ave 27671 max 27671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27671 Ave neighs/atom = 238.543 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392689 -233.73022 -233.73022 -20.959818 -42.072923 64.051946 -84.858477 -233.73022 0 392700 -233.73043 -233.73043 -18.883541 -5.3091119 -20.402481 -30.939029 -233.73043 0 392800 -233.73048 -233.73048 -1.2377632 0.31736555 -5.0696032 1.0389479 -233.73048 0 392900 -233.73048 -233.73048 -0.45309784 1.6215433 -1.7746175 -1.2062193 -233.73048 0 393000 -233.73049 -233.73049 1.1122146 1.3054956 1.6074208 0.42372756 -233.73049 0 393100 -233.73049 -233.73049 0.051863349 -0.027886519 0.072438605 0.11103796 -233.73049 0 393200 -233.73049 -233.73049 -0.050539633 -0.083509892 -0.034519345 -0.033589662 -233.73049 0 393300 -233.73049 -233.73049 0.088191565 0.062508721 0.11274939 0.089316588 -233.73049 0 393400 -233.73049 -233.73049 -0.00043969889 -0.0041504176 0.002512149 0.00031917191 -233.73049 0 393500 -233.73049 -233.73049 -0.0046306511 -0.00181961 -0.0061117683 -0.0059605751 -233.73049 0 393600 -233.73049 -233.73049 0.00056166297 -0.0028905734 -0.0012816876 0.0058572499 -233.73049 0 393700 -233.73049 -233.73049 0.0033044558 0.0045217098 0.0021075545 0.0032841032 -233.73049 0 393800 -233.73049 -233.73049 4.578107e-05 -0.0011574207 0.0011943714 0.00010039251 -233.73049 0 393900 -233.73049 -233.73049 6.0400141e-08 6.1420231e-08 5.6053859e-08 6.3726333e-08 -233.73049 0 393987 -233.73049 -233.73049 -5.1928871e-09 -2.9017226e-09 -4.4289281e-09 -8.2480107e-09 -233.73049 0 Loop time of 17.6587 on 1 procs for 1298 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.73021677 -233.730487488 -233.730487488 Force two-norm initial, final = 0.254729 2.22162e-11 Force max component initial, final = 0.185227 1.80043e-11 Final line search alpha, max atom move = 1 1.80043e-11 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.587 | 15.587 | 15.587 | 0.0 | 88.27 Neigh | 0.41841 | 0.41841 | 0.41841 | 0.0 | 2.37 Comm | 0.31178 | 0.31178 | 0.31178 | 0.0 | 1.77 Output | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.00 Modify | 0.0025823 | 0.0025823 | 0.0025823 | 0.0 | 0.01 Other | | 1.338 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27659 ave 27659 max 27659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27659 Ave neighs/atom = 238.44 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 : 393987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393987 -233.72334 -233.72334 4.7561254 -91.257935 77.481854 28.044457 -233.72334 0 394000 -233.72341 -233.72341 0.56186022 -1.8670508 2.5645461 0.98808535 -233.72341 0 394100 -233.72342 -233.72342 1.2033188 -0.124073 1.764907 1.9691224 -233.72342 0 394200 -233.72342 -233.72342 0.25537834 -0.50067864 0.078023824 1.1887898 -233.72342 0 394300 -233.72342 -233.72342 -0.13608449 0.20896627 0.44527824 -1.062498 -233.72342 0 394400 -233.72343 -233.72343 0.011115941 -0.030862762 -0.019210595 0.083421179 -233.72343 0 394500 -233.72343 -233.72343 0.0051606011 0.0025780422 0.0038535131 0.0090502481 -233.72343 0 394518 -233.72343 -233.72343 0.013137865 0.019921556 0.0091463988 0.010345642 -233.72343 0 Loop time of 7.21908 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 = -233.723343564 -233.72342538 -233.72342538 Force two-norm initial, final = 0.269378 5.30693e-05 Force max component initial, final = 0.199185 4.34897e-05 Final line search alpha, max atom move = 1 4.34897e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.398 | 6.398 | 6.398 | 0.0 | 88.63 Neigh | 0.081192 | 0.081192 | 0.081192 | 0.0 | 1.12 Comm | 0.26302 | 0.26302 | 0.26302 | 0.0 | 3.64 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.01 Other | | 0.4755 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27635 ave 27635 max 27635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27635 Ave neighs/atom = 238.233 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 : 394518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394518 -233.68884 -233.68884 36.397232 -126.12954 91.135615 144.18562 -233.68884 0 394600 -233.68945 -233.68945 1.3332529 0.69542565 7.1751903 -3.8708573 -233.68945 0 394700 -233.68946 -233.68946 0.45070857 -2.4739996 0.34622204 3.4799032 -233.68946 0 394800 -233.68946 -233.68946 -0.053886507 0.082072151 -0.55018754 0.30645587 -233.68946 0 394900 -233.68946 -233.68946 0.83314305 1.0425985 1.1646046 0.29222604 -233.68946 0 395000 -233.68946 -233.68946 -0.075337641 -0.20391761 0.094257695 -0.11635301 -233.68946 0 395100 -233.68946 -233.68946 -0.075289554 -0.11744229 -0.083006426 -0.025419942 -233.68946 0 395200 -233.68946 -233.68946 -0.10662317 -0.10313857 -0.16542159 -0.051309345 -233.68946 0 395300 -233.68946 -233.68946 -0.0036565319 0.0063331781 -0.015889627 -0.0014131464 -233.68946 0 395400 -233.68946 -233.68946 -0.00019005526 -0.00027924792 -0.00018740385 -0.000103514 -233.68946 0 395462 -233.68946 -233.68946 -4.6639656e-07 2.664667e-06 -4.5533717e-06 4.8951502e-07 -233.68946 0 Loop time of 12.9887 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 = -233.688840149 -233.689463045 -233.689463045 Force two-norm initial, final = 0.469112 1.16694e-08 Force max component initial, final = 0.314712 9.93779e-09 Final line search alpha, max atom move = 1 9.93779e-09 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.313 | 11.313 | 11.313 | 0.0 | 87.10 Neigh | 0.39924 | 0.39924 | 0.39924 | 0.0 | 3.07 Comm | 0.41184 | 0.41184 | 0.41184 | 0.0 | 3.17 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.04285 | 0.04285 | 0.04285 | 0.0 | 0.33 Other | | 0.8218 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27604 ave 27604 max 27604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27604 Ave neighs/atom = 237.966 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 : 395462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395462 -233.63371 -233.63371 56.899614 -149.34394 94.936112 225.10667 -233.63371 0 395500 -233.63508 -233.63508 3.5608195 5.8227696 -3.1478852 8.0075742 -233.63508 0 395600 -233.63515 -233.63515 -0.12975121 -0.03675481 -0.38931916 0.036820344 -233.63515 0 395700 -233.63515 -233.63515 0.028541589 0.049725933 0.13925516 -0.10335633 -233.63515 0 395800 -233.63515 -233.63515 0.016243568 0.0070309271 0.055323645 -0.013623867 -233.63515 0 395900 -233.63515 -233.63515 0.0072404098 0.012001615 0.017564238 -0.0078446236 -233.63515 0 396000 -233.63515 -233.63515 4.107975e-05 -0.00076094491 0.00063543446 0.0002487497 -233.63515 0 396100 -233.63515 -233.63515 1.7539021e-05 -4.526885e-06 7.4059488e-06 4.9737999e-05 -233.63515 0 396200 -233.63515 -233.63515 -3.1535753e-09 1.1743857e-08 -2.7026195e-09 -1.8501964e-08 -233.63515 0 396212 -233.63515 -233.63515 -1.9928856e-08 1.059465e-07 -2.9820827e-07 1.324752e-07 -233.63515 0 Loop time of 10.0541 on 1 procs for 750 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 = -233.633709045 -233.635150878 -233.635150878 Force two-norm initial, final = 0.636202 7.58626e-10 Force max component initial, final = 0.491382 6.50934e-10 Final line search alpha, max atom move = 1 6.50934e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9405 | 8.9405 | 8.9405 | 0.0 | 88.92 Neigh | 0.25923 | 0.25923 | 0.25923 | 0.0 | 2.58 Comm | 0.26036 | 0.26036 | 0.26036 | 0.0 | 2.59 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0015595 | 0.0015595 | 0.0015595 | 0.0 | 0.02 Other | | 0.5921 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27608 ave 27608 max 27608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27608 Ave neighs/atom = 238 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 : 396212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396212 -233.58144 -233.58144 54.578995 3.0298845 -53.894106 214.60121 -233.58144 0 396300 -233.58265 -233.58265 1.5495112 2.4257703 2.1283965 0.094366861 -233.58265 0 396400 -233.58268 -233.58268 -0.13318867 -0.039318031 -0.14754179 -0.21270618 -233.58268 0 396500 -233.58268 -233.58268 0.038962238 -0.090585642 0.045792547 0.16167981 -233.58268 0 396600 -233.58268 -233.58268 0.072064674 0.23161372 -0.17642531 0.16100562 -233.58268 0 396700 -233.58268 -233.58268 -0.013687239 -0.016177095 -0.021458197 -0.0034264254 -233.58268 0 396800 -233.58268 -233.58268 -9.3939048e-05 -0.00011828117 -5.4561087e-05 -0.00010897489 -233.58268 0 396900 -233.58268 -233.58268 -1.2071182e-06 -2.9049569e-06 -3.9662576e-07 -3.197719e-07 -233.58268 0 397000 -233.58268 -233.58268 5.4983713e-09 6.2853225e-08 3.1572416e-08 -7.7930528e-08 -233.58268 0 397100 -233.58268 -233.58268 5.0884364e-09 8.5017719e-09 1.1368265e-08 -4.604728e-09 -233.58268 0 397111 -233.58268 -233.58268 -5.8663002e-10 -7.8395981e-12 -6.7889398e-10 -1.0731565e-09 -233.58268 0 Loop time of 12.5214 on 1 procs for 899 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 = -233.581440865 -233.582679159 -233.582679159 Force two-norm initial, final = 0.496049 4.22138e-12 Force max component initial, final = 0.468517 2.34271e-12 Final line search alpha, max atom move = 1 2.34271e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.756 | 10.756 | 10.756 | 0.0 | 85.90 Neigh | 0.49856 | 0.49856 | 0.49856 | 0.0 | 3.98 Comm | 0.29748 | 0.29748 | 0.29748 | 0.0 | 2.38 Output | 0.020747 | 0.020747 | 0.020747 | 0.0 | 0.17 Modify | 0.042659 | 0.042659 | 0.042659 | 0.0 | 0.34 Other | | 0.9062 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27604 ave 27604 max 27604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27604 Ave neighs/atom = 237.966 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 : 397111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397111 -233.50582 -233.50582 77.263953 -158.47409 77.940319 312.32563 -233.50582 0 397200 -233.50837 -233.50837 -6.9260885 -12.321621 -5.6125156 -2.8441291 -233.50837 0 397300 -233.50842 -233.50842 0.31008198 -0.83154962 2.2448517 -0.48305613 -233.50842 0 397400 -233.50842 -233.50842 -0.34190911 0.28538121 -0.97847534 -0.33263322 -233.50842 0 397500 -233.50842 -233.50842 -0.30772037 -0.084511168 0.35818593 -1.1968359 -233.50842 0 397600 -233.50842 -233.50842 -0.0039232638 -0.0096946068 0.032957373 -0.035032558 -233.50842 0 397700 -233.50842 -233.50842 0.0030775772 0.00093865288 -0.0016542201 0.0099482988 -233.50842 0 397800 -233.50842 -233.50842 4.3512424e-05 1.9193904e-05 -6.9469592e-06 0.00011829033 -233.50842 0 397900 -233.50842 -233.50842 -5.32047e-09 9.9906882e-09 -1.4651529e-08 -1.130057e-08 -233.50842 0 397929 -233.50842 -233.50842 2.7527866e-08 3.8884106e-08 1.8734021e-08 2.496547e-08 -233.50842 0 Loop time of 11.8652 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.505815477 -233.508421126 -233.508421126 Force two-norm initial, final = 0.800241 1.11013e-10 Force max component initial, final = 0.681965 8.49442e-11 Final line search alpha, max atom move = 1 8.49442e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9126 | 9.9126 | 9.9126 | 0.0 | 83.54 Neigh | 0.84075 | 0.84075 | 0.84075 | 0.0 | 7.09 Comm | 0.21535 | 0.21535 | 0.21535 | 0.0 | 1.81 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0017316 | 0.0017316 | 0.0017316 | 0.0 | 0.01 Other | | 0.8945 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 Neighbor list builds = 156 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 : 397929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397929 -233.42866 -233.42866 79.296421 -161.08799 73.455045 325.52221 -233.42866 0 398000 -233.43137 -233.43137 -0.34187965 15.319233 -4.8160644 -11.528808 -233.43137 0 398100 -233.43144 -233.43144 0.068840052 -0.058693048 0.157756 0.1074572 -233.43144 0 398200 -233.43144 -233.43144 -0.034707213 0.035730443 0.048130346 -0.18798243 -233.43144 0 398300 -233.43144 -233.43144 0.062243019 0.18944222 -0.031205284 0.028492126 -233.43144 0 398400 -233.43144 -233.43144 -3.136135e-05 -0.026329865 0.030010432 -0.0037746509 -233.43144 0 398419 -233.43144 -233.43144 0.0043942756 -0.0077820646 0.00049992266 0.020464969 -233.43144 0 Loop time of 7.35104 on 1 procs for 490 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 = -233.428664911 -233.43143807 -233.43143807 Force two-norm initial, final = 0.826796 4.79795e-05 Force max component initial, final = 0.710924 4.46891e-05 Final line search alpha, max atom move = 1 4.46891e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0559 | 6.0559 | 6.0559 | 0.0 | 82.38 Neigh | 0.75534 | 0.75534 | 0.75534 | 0.0 | 10.28 Comm | 0.11402 | 0.11402 | 0.11402 | 0.0 | 1.55 Output | 0.016553 | 0.016553 | 0.016553 | 0.0 | 0.23 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.01 Other | | 0.4083 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27776 ave 27776 max 27776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27776 Ave neighs/atom = 239.448 Neighbor list builds = 140 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398419 -233.35545 -233.35545 73.690528 -152.41068 65.915696 307.56657 -233.35545 0 398500 -233.35792 -233.35792 6.8592512 17.81143 6.7383957 -3.9720723 -233.35792 0 398600 -233.35796 -233.35796 0.45349278 -0.11221924 0.47577913 0.99691844 -233.35796 0 398700 -233.35796 -233.35796 0.30737858 0.23310063 0.35675562 0.33227951 -233.35796 0 398800 -233.35796 -233.35796 0.0074068531 0.12590422 0.023330878 -0.12701454 -233.35796 0 398900 -233.35796 -233.35796 0.0013308535 0.0021421799 0.0019746857 -0.00012430509 -233.35796 0 399000 -233.35796 -233.35796 4.6689409e-07 4.0800143e-06 1.2193781e-06 -3.8987102e-06 -233.35796 0 399100 -233.35796 -233.35796 7.8887977e-08 -1.4140242e-07 5.7242095e-07 -1.9435459e-07 -233.35796 0 399200 -233.35796 -233.35796 2.8457804e-08 5.2819095e-09 -7.9348686e-08 1.5944019e-07 -233.35796 0 399207 -233.35796 -233.35796 -6.2595979e-09 5.876963e-09 -2.2311385e-08 -2.3443718e-09 -233.35796 0 Loop time of 10.9638 on 1 procs for 788 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 = -233.355449102 -233.357957706 -233.357957706 Force two-norm initial, final = 0.780402 5.93996e-11 Force max component initial, final = 0.671854 4.87418e-11 Final line search alpha, max atom move = 1 4.87418e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4828 | 9.4828 | 9.4828 | 0.0 | 86.49 Neigh | 0.40484 | 0.40484 | 0.40484 | 0.0 | 3.69 Comm | 0.25597 | 0.25597 | 0.25597 | 0.0 | 2.33 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0015774 | 0.0015774 | 0.0015774 | 0.0 | 0.01 Other | | 0.8183 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27780 ave 27780 max 27780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27780 Ave neighs/atom = 239.483 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 : 399207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399207 -233.29086 -233.29086 66.913977 -130.84733 56.101572 275.48768 -233.29086 0 399300 -233.29281 -233.29281 8.3583885 10.62182 2.9407596 11.512586 -233.29281 0 399400 -233.29282 -233.29282 0.16312391 -0.054366592 0.37164837 0.17208996 -233.29282 0 399500 -233.29282 -233.29282 0.10219559 0.069338251 0.10413764 0.13311089 -233.29282 0 399600 -233.29282 -233.29282 -3.243055e-05 -8.162053e-05 -7.3891296e-05 5.8220175e-05 -233.29282 0 399700 -233.29282 -233.29282 -1.2492747e-06 -1.2811606e-06 -1.2889731e-06 -1.1776905e-06 -233.29282 0 399740 -233.29282 -233.29282 -3.8033101e-07 -2.8427999e-07 -6.902391e-07 -1.6647392e-07 -233.29282 0 Loop time of 7.55287 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.290855462 -233.292824404 -233.292824404 Force two-norm initial, final = 0.692531 2.46633e-09 Force max component initial, final = 0.601907 1.50823e-09 Final line search alpha, max atom move = 1 1.50823e-09 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5487 | 6.5487 | 6.5487 | 0.0 | 86.71 Neigh | 0.41538 | 0.41538 | 0.41538 | 0.0 | 5.50 Comm | 0.18921 | 0.18921 | 0.18921 | 0.0 | 2.51 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.01 Other | | 0.3983 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27779 ave 27779 max 27779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27779 Ave neighs/atom = 239.474 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 : 399740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399740 -233.23797 -233.23797 57.362357 -102.46744 44.410406 230.14411 -233.23797 0 399800 -233.23926 -233.23926 -3.1159867 -0.73228699 -7.5385231 -1.07715 -233.23926 0 399900 -233.2393 -233.2393 0.21172787 0.1154171 -0.86496541 1.3847319 -233.2393 0 400000 -233.2393 -233.2393 0.37852479 0.53097808 0.44170162 0.16289466 -233.2393 0 400100 -233.23931 -233.23931 0.049060479 0.12038817 -0.10659902 0.13339228 -233.23931 0 400200 -233.23931 -233.23931 0.225904 0.46865132 0.59910369 -0.39004301 -233.23931 0 400300 -233.23931 -233.23931 -0.088883795 -0.073356358 -0.14927675 -0.044018283 -233.23931 0 400400 -233.23931 -233.23931 0.0685366 0.031752773 0.079800414 0.094056615 -233.23931 0 400463 -233.23931 -233.23931 0.012654792 0.0087428173 0.0087589505 0.020462607 -233.23931 0 Loop time of 10.2025 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.23796658 -233.239305425 -233.239305425 Force two-norm initial, final = 0.571311 7.57242e-05 Force max component initial, final = 0.502933 4.47141e-05 Final line search alpha, max atom move = 1 4.47141e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8651 | 8.8651 | 8.8651 | 0.0 | 86.89 Neigh | 0.46496 | 0.46496 | 0.46496 | 0.0 | 4.56 Comm | 0.25804 | 0.25804 | 0.25804 | 0.0 | 2.53 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0014961 | 0.0014961 | 0.0014961 | 0.0 | 0.01 Other | | 0.6126 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27796 ave 27796 max 27796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27796 Ave neighs/atom = 239.621 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 : 400463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400463 -233.19898 -233.19898 42.544133 -73.495789 31.575281 169.55291 -233.19898 0 400500 -233.19965 -233.19965 -1.1449926 2.6804061 -10.164848 4.049464 -233.19965 0 400600 -233.19972 -233.19972 -3.0030473 -2.0578998 -5.1353937 -1.8158486 -233.19972 0 400700 -233.19972 -233.19972 0.063723862 0.58633389 0.013961073 -0.40912338 -233.19972 0 400800 -233.19972 -233.19972 -0.024864602 -0.044687233 -0.021863604 -0.008042969 -233.19972 0 400893 -233.19972 -233.19972 0.0010673379 0.0013572084 -0.00028666341 0.0021314686 -233.19972 0 Loop time of 6.1082 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.198984321 -233.19972406 -233.19972406 Force two-norm initial, final = 0.418837 5.59638e-06 Force max component initial, final = 0.370585 4.65848e-06 Final line search alpha, max atom move = 1 4.65848e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2708 | 5.2708 | 5.2708 | 0.0 | 86.29 Neigh | 0.27182 | 0.27182 | 0.27182 | 0.0 | 4.45 Comm | 0.13756 | 0.13756 | 0.13756 | 0.0 | 2.25 Output | 0.016476 | 0.016476 | 0.016476 | 0.0 | 0.27 Modify | 0.021273 | 0.021273 | 0.021273 | 0.0 | 0.35 Other | | 0.3902 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27814 ave 27814 max 27814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27814 Ave neighs/atom = 239.776 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400893 -233.17537 -233.17537 25.002877 -47.469149 20.70999 101.76779 -233.17537 0 400900 -233.17555 -233.17555 -5.0150064 -5.956354 -2.2763745 -6.8122906 -233.17555 0 401000 -233.17564 -233.17564 -0.50145341 -0.53283261 -0.6197963 -0.35173133 -233.17564 0 401100 -233.17564 -233.17564 -0.090594648 0.0067479831 -0.12120142 -0.15733051 -233.17564 0 401200 -233.17564 -233.17564 0.17291793 0.23789463 0.18728927 0.093569883 -233.17564 0 401300 -233.17564 -233.17564 0.018302933 0.041191619 0.074062062 -0.060344883 -233.17564 0 401400 -233.17564 -233.17564 0.00228578 0.0051795175 0.0041760854 -0.0024982629 -233.17564 0 401500 -233.17564 -233.17564 8.5169431e-05 0.00036577605 -0.00054098639 0.00043071864 -233.17564 0 401600 -233.17564 -233.17564 3.3282022e-05 3.2809142e-05 3.2224995e-05 3.4811928e-05 -233.17564 0 401700 -233.17564 -233.17564 8.5107447e-09 7.5636175e-08 -6.1437373e-08 1.1333432e-08 -233.17564 0 401800 -233.17564 -233.17564 -1.2015656e-09 6.4189076e-10 -8.58314e-10 -3.3882737e-09 -233.17564 0 401812 -233.17564 -233.17564 -3.6385086e-10 -1.7786747e-09 -9.8657059e-10 1.6736927e-09 -233.17564 0 Loop time of 12.5937 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 = -233.175365235 -233.175638935 -233.175638935 Force two-norm initial, final = 0.255178 8.30554e-12 Force max component initial, final = 0.222459 3.8886e-12 Final line search alpha, max atom move = 1 3.8886e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.164 | 11.164 | 11.164 | 0.0 | 88.65 Neigh | 0.1557 | 0.1557 | 0.1557 | 0.0 | 1.24 Comm | 0.40401 | 0.40401 | 0.40401 | 0.0 | 3.21 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0018733 | 0.0018733 | 0.0018733 | 0.0 | 0.01 Other | | 0.8676 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27838 ave 27838 max 27838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27838 Ave neighs/atom = 239.983 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 : 401812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401812 -233.16787 -233.16787 5.7154312 -19.203519 8.3400879 28.009725 -233.16787 0 401900 -233.1679 -233.1679 -1.0618305 -1.2268559 -1.3341812 -0.62445432 -233.1679 0 402000 -233.1679 -233.1679 -0.35782065 -0.35773398 -0.76709147 0.051363491 -233.1679 0 402100 -233.1679 -233.1679 -0.29597525 -0.44778882 -0.5852577 0.14512076 -233.1679 0 402200 -233.16791 -233.16791 -0.2770519 -0.33351498 -0.047914879 -0.44972584 -233.16791 0 402300 -233.16791 -233.16791 0.0082319956 0.042217603 -0.017008101 -0.00051351602 -233.16791 0 402400 -233.16791 -233.16791 -0.0072772479 -0.17081639 0.011978132 0.13700651 -233.16791 0 402500 -233.16791 -233.16791 0.014232515 0.029712845 -0.0058593124 0.018844014 -233.16791 0 402561 -233.16791 -233.16791 0.00073307536 -0.013879566 0.012857082 0.0032217102 -233.16791 0 Loop time of 10.166 on 1 procs for 749 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.167865596 -233.167905503 -233.167905503 Force two-norm initial, final = 0.0789684 4.20524e-05 Force max component initial, final = 0.0612322 3.03435e-05 Final line search alpha, max atom move = 1 3.03435e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0519 | 9.0519 | 9.0519 | 0.0 | 89.04 Neigh | 0.070274 | 0.070274 | 0.070274 | 0.0 | 0.69 Comm | 0.38475 | 0.38475 | 0.38475 | 0.0 | 3.78 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0015118 | 0.0015118 | 0.0015118 | 0.0 | 0.01 Other | | 0.6573 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27847 ave 27847 max 27847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27847 Ave neighs/atom = 240.06 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 : 402561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402561 -233.17659 -233.17659 -10.869648 15.818835 -7.6560322 -40.771747 -233.17659 0 402600 -233.17663 -233.17663 0.62194056 0.15096559 2.3166254 -0.60176931 -233.17663 0 402700 -233.17664 -233.17664 -1.0965258 -0.35072843 -0.44219591 -2.4966532 -233.17664 0 402800 -233.17664 -233.17664 -0.13836405 0.15673112 0.027062445 -0.59888571 -233.17664 0 402900 -233.17664 -233.17664 -0.058031366 0.27895833 0.06614154 -0.51919396 -233.17664 0 403000 -233.17664 -233.17664 0.060006926 0.2469198 0.13456464 -0.20146366 -233.17664 0 403100 -233.17664 -233.17664 0.014608989 0.015203144 0.045300255 -0.016676433 -233.17664 0 403200 -233.17664 -233.17664 0.0013187301 0.0023327599 -0.0090148161 0.010638246 -233.17664 0 403300 -233.17664 -233.17664 4.3408948e-05 1.4280493e-05 6.8395358e-05 4.7550994e-05 -233.17664 0 403400 -233.17664 -233.17664 -2.2678093e-06 2.1765587e-06 -6.6380599e-06 -2.3419266e-06 -233.17664 0 403484 -233.17664 -233.17664 1.7595022e-08 -6.160046e-08 1.1572807e-07 -1.3425416e-09 -233.17664 0 Loop time of 12.6077 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.176594972 -233.17663942 -233.17663942 Force two-norm initial, final = 0.0993117 2.87941e-10 Force max component initial, final = 0.089133 2.52993e-10 Final line search alpha, max atom move = 1 2.52993e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.331 | 11.331 | 11.331 | 0.0 | 89.87 Neigh | 0.12976 | 0.12976 | 0.12976 | 0.0 | 1.03 Comm | 0.28506 | 0.28506 | 0.28506 | 0.0 | 2.26 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0019062 | 0.0019062 | 0.0019062 | 0.0 | 0.02 Other | | 0.86 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27833 ave 27833 max 27833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27833 Ave neighs/atom = 239.94 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 : 403484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403484 -233.20136 -233.20136 -21.868702 54.878678 -16.951064 -103.53372 -233.20136 0 403500 -233.2016 -233.2016 -3.2717048 -1.0642268 -3.5359619 -5.2149257 -233.2016 0 403600 -233.20165 -233.20165 0.11157632 1.4120083 -1.8888411 0.81156177 -233.20165 0 403700 -233.20165 -233.20165 -0.23087604 -0.45907009 -0.140824 -0.092734038 -233.20165 0 403800 -233.20165 -233.20165 -0.059862901 -0.059622732 -0.099444612 -0.020521358 -233.20165 0 403900 -233.20165 -233.20165 0.0051639351 -0.020859054 0.014395282 0.021955577 -233.20165 0 403958 -233.20165 -233.20165 0.00042523204 -0.00034035982 0.0011583444 0.00045771154 -233.20165 0 Loop time of 6.66924 on 1 procs for 474 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.201361352 -233.201646363 -233.201646363 Force two-norm initial, final = 0.264219 1.15632e-05 Force max component initial, final = 0.226333 2.53214e-06 Final line search alpha, max atom move = 1 2.53214e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9282 | 5.9282 | 5.9282 | 0.0 | 88.89 Neigh | 0.28766 | 0.28766 | 0.28766 | 0.0 | 4.31 Comm | 0.11076 | 0.11076 | 0.11076 | 0.0 | 1.66 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.01 Other | | 0.3414 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27847 ave 27847 max 27847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27847 Ave neighs/atom = 240.06 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 : 403958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403958 -233.24135 -233.24135 -40.239551 74.361051 -31.542741 -163.53696 -233.24135 0 404000 -233.24205 -233.24205 -2.2656986 0.15578399 -6.7115391 -0.24134073 -233.24205 0 404100 -233.24208 -233.24208 -0.15451579 -0.20337684 -0.86295088 0.60278033 -233.24208 0 404200 -233.24208 -233.24208 0.087528468 -0.0086640855 -0.017343622 0.28859311 -233.24208 0 404300 -233.24208 -233.24208 -0.066243637 -0.12597043 0.16695524 -0.23971572 -233.24208 0 404400 -233.24208 -233.24208 -0.0061001842 -0.017864577 -0.013646431 0.013210456 -233.24208 0 404500 -233.24208 -233.24208 -0.0037282703 -0.0040147239 -0.014523315 0.0073532277 -233.24208 0 404570 -233.24208 -233.24208 -0.00034212621 -0.00054368655 9.6097922e-05 -0.00057879001 -233.24208 0 Loop time of 8.69351 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 = -233.241352534 -233.242081845 -233.242081845 Force two-norm initial, final = 0.407711 1.76223e-06 Force max component initial, final = 0.35748 1.26525e-06 Final line search alpha, max atom move = 1 1.26525e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.422 | 7.422 | 7.422 | 0.0 | 85.37 Neigh | 0.53162 | 0.53162 | 0.53162 | 0.0 | 6.12 Comm | 0.33247 | 0.33247 | 0.33247 | 0.0 | 3.82 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.01 Other | | 0.4059 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27834 ave 27834 max 27834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27834 Ave neighs/atom = 239.948 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 : 404570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404570 -233.29509 -233.29509 -54.888074 100.08162 -41.572846 -223.17299 -233.29509 0 404600 -233.29631 -233.29631 3.5908628 5.2750874 -2.0316878 7.5291888 -233.29631 0 404700 -233.29641 -233.29641 0.81386001 3.7980523 2.4043893 -3.7608616 -233.29641 0 404800 -233.29642 -233.29642 1.4807292 1.8580146 1.2254532 1.3587198 -233.29642 0 404900 -233.29642 -233.29642 0.17530992 0.56247246 0.086990622 -0.12353332 -233.29642 0 405000 -233.29642 -233.29642 -0.051401461 -0.04199379 -0.066160579 -0.046050014 -233.29642 0 405100 -233.29642 -233.29642 -0.0075370052 0.0017061797 -0.011258136 -0.01305906 -233.29642 0 405197 -233.29642 -233.29642 -0.00010213817 8.5131035e-05 -0.00022735208 -0.00016419346 -233.29642 0 Loop time of 8.87811 on 1 procs for 627 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.295089483 -233.296416758 -233.296416758 Force two-norm initial, final = 0.554013 6.7572e-07 Force max component initial, final = 0.48778 4.96868e-07 Final line search alpha, max atom move = 1 4.96868e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7336 | 7.7336 | 7.7336 | 0.0 | 87.11 Neigh | 0.3461 | 0.3461 | 0.3461 | 0.0 | 3.90 Comm | 0.25604 | 0.25604 | 0.25604 | 0.0 | 2.88 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.0012825 | 0.0012825 | 0.0012825 | 0.0 | 0.01 Other | | 0.5409 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27848 ave 27848 max 27848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27848 Ave neighs/atom = 240.069 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 : 405197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405197 -233.36028 -233.36028 -66.679272 124.22057 -55.223594 -269.0348 -233.36028 0 405200 -233.36052 -233.36052 10.564361 -123.23594 146.15972 8.7693067 -233.36052 0 405300 -233.36223 -233.36223 -1.0484414 0.51736872 -1.1838762 -2.4788166 -233.36223 0 405400 -233.36224 -233.36224 -0.48090913 -0.41099222 -0.81983162 -0.21190355 -233.36224 0 405500 -233.36224 -233.36224 0.0072337131 0.0056669067 -0.0099610797 0.025995312 -233.36224 0 405546 -233.36224 -233.36224 -0.00086515577 -0.011131834 -0.0014472433 0.0099836095 -233.36224 0 Loop time of 5.12102 on 1 procs for 349 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.360283991 -233.362237409 -233.362237409 Force two-norm initial, final = 0.672756 4.51857e-05 Force max component initial, final = 0.587921 2.43171e-05 Final line search alpha, max atom move = 1 2.43171e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0986 | 4.0986 | 4.0986 | 0.0 | 80.03 Neigh | 0.55797 | 0.55797 | 0.55797 | 0.0 | 10.90 Comm | 0.15899 | 0.15899 | 0.15899 | 0.0 | 3.10 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.01 Other | | 0.3046 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27874 ave 27874 max 27874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27874 Ave neighs/atom = 240.293 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405546 -233.43381 -233.43381 -74.195972 140.32809 -64.206339 -298.70967 -233.43381 0 405600 -233.43615 -233.43615 -4.1396554 -3.3656118 -10.587416 1.5340619 -233.43615 0 405700 -233.43625 -233.43625 -0.96305066 -0.82731543 -1.3609776 -0.70085892 -233.43625 0 405800 -233.43626 -233.43626 -0.024821558 -0.36091207 0.3023921 -0.0159447 -233.43626 0 405900 -233.43626 -233.43626 -0.0028268336 0.073689353 0.036025727 -0.11819558 -233.43626 0 406000 -233.43626 -233.43626 -0.089280389 0.13707871 0.28468062 -0.68960049 -233.43626 0 406100 -233.43626 -233.43626 -0.0035530813 0.010097413 -0.011672589 -0.0090840674 -233.43626 0 406200 -233.43626 -233.43626 0.0064410968 0.0027559025 0.0047308095 0.011836578 -233.43626 0 406300 -233.43626 -233.43626 0.00011430067 0.00069222286 -0.00061803013 0.00026870929 -233.43626 0 406400 -233.43626 -233.43626 1.367554e-07 1.075946e-07 1.3052181e-07 1.721498e-07 -233.43626 0 406488 -233.43626 -233.43626 -5.775515e-11 1.4234769e-09 6.9632485e-09 -8.5599909e-09 -233.43626 0 Loop time of 13.3516 on 1 procs for 942 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.433808666 -233.436258191 -233.436258191 Force two-norm initial, final = 0.750261 2.67926e-11 Force max component initial, final = 0.652641 1.87044e-11 Final line search alpha, max atom move = 1 1.87044e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.339 | 11.339 | 11.339 | 0.0 | 84.92 Neigh | 0.75298 | 0.75298 | 0.75298 | 0.0 | 5.64 Comm | 0.35308 | 0.35308 | 0.35308 | 0.0 | 2.64 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.018252 | 0.018252 | 0.018252 | 0.0 | 0.14 Other | | 0.8882 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27758 ave 27758 max 27758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27758 Ave neighs/atom = 239.293 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406488 -233.51084 -233.51084 -77.426139 147.77822 -69.615475 -310.44117 -233.51084 0 406500 -233.51297 -233.51297 7.3958304 6.8379897 -5.931526 21.281027 -233.51297 0 406600 -233.51349 -233.51349 -1.7009805 5.5032997 -0.78656852 -9.8196726 -233.51349 0 406700 -233.51352 -233.51352 0.41161237 -0.57437048 1.6478654 0.16134213 -233.51352 0 406800 -233.51352 -233.51352 0.19707646 0.63598339 0.67566002 -0.72041404 -233.51352 0 406900 -233.51352 -233.51352 0.013348888 -0.19658585 0.74699806 -0.51036555 -233.51352 0 407000 -233.51352 -233.51352 0.026480493 -0.03037316 0.028807785 0.081006854 -233.51352 0 407100 -233.51352 -233.51352 0.0016389191 0.0064438852 0.0015468784 -0.0030740063 -233.51352 0 407172 -233.51352 -233.51352 0.00035866931 0.00043550349 0.0003451191 0.00029538535 -233.51352 0 Loop time of 10.1495 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 = -233.510838093 -233.513518115 -233.513518115 Force two-norm initial, final = 0.78252 2.82321e-06 Force max component initial, final = 0.678123 9.50856e-07 Final line search alpha, max atom move = 1 9.50856e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2388 | 8.2388 | 8.2388 | 0.0 | 81.17 Neigh | 0.8735 | 0.8735 | 0.8735 | 0.0 | 8.61 Comm | 0.35522 | 0.35522 | 0.35522 | 0.0 | 3.50 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 0.01 Other | | 0.6803 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27691 ave 27691 max 27691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27691 Ave neighs/atom = 238.716 Neighbor list builds = 160 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 : 407172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407172 -233.58513 -233.58513 -72.708403 148.67631 -73.2622 -293.53932 -233.58513 0 407200 -233.58733 -233.58733 8.6732088 26.03422 1.1890473 -1.2036411 -233.58733 0 407300 -233.58758 -233.58758 -2.198565 9.3034392 -10.217483 -5.6816512 -233.58758 0 407400 -233.5876 -233.5876 -0.19395549 -0.0074181267 -1.3077611 0.73331276 -233.5876 0 407500 -233.5876 -233.5876 0.067689391 0.22285753 0.048967911 -0.068757267 -233.5876 0 407600 -233.5876 -233.5876 -0.046422549 -0.2418407 -0.05970842 0.16228147 -233.5876 0 407700 -233.5876 -233.5876 -0.0046117859 -0.022910146 -0.00080158968 0.0098763776 -233.5876 0 407800 -233.5876 -233.5876 -0.0001357859 -0.00032594557 0.00041701603 -0.00049842817 -233.5876 0 407849 -233.5876 -233.5876 2.7381032e-05 4.5039727e-05 3.7757261e-05 -6.53893e-07 -233.5876 0 Loop time of 9.82091 on 1 procs for 677 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.58512957 -233.587601824 -233.587601824 Force two-norm initial, final = 0.751767 2.14935e-07 Force max component initial, final = 0.641062 9.83155e-08 Final line search alpha, max atom move = 1 9.83155e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2669 | 8.2669 | 8.2669 | 0.0 | 84.18 Neigh | 0.61671 | 0.61671 | 0.61671 | 0.0 | 6.28 Comm | 0.26574 | 0.26574 | 0.26574 | 0.0 | 2.71 Output | 0.020683 | 0.020683 | 0.020683 | 0.0 | 0.21 Modify | 0.0013385 | 0.0013385 | 0.0013385 | 0.0 | 0.01 Other | | 0.6495 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 Neighbor list builds = 120 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 : 407849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407849 -233.64916 -233.64916 -59.228997 140.16538 -73.221963 -244.6304 -233.64916 0 407900 -233.65087 -233.65087 5.2224321 5.5800164 0.85584687 9.2314331 -233.65087 0 408000 -233.65097 -233.65097 -6.3544993 -2.7083027 -2.2335928 -14.121602 -233.65097 0 408100 -233.65097 -233.65097 -0.10278974 -0.27074793 0.013688999 -0.051310277 -233.65097 0 408200 -233.65097 -233.65097 -0.1970719 -0.12670219 -0.28594304 -0.17857047 -233.65097 0 408300 -233.65097 -233.65097 -0.02942881 -0.0094145712 -0.013354674 -0.065517184 -233.65097 0 408400 -233.65097 -233.65097 0.0015517845 0.0048439581 0.0031609432 -0.0033495479 -233.65097 0 408500 -233.65097 -233.65097 0.0018631898 0.0047648282 -0.0047489467 0.005573688 -233.65097 0 408600 -233.65097 -233.65097 2.1493227e-06 -0.00015932696 -0.00014018848 0.00030596341 -233.65097 0 408700 -233.65097 -233.65097 -7.9381352e-09 -5.4757816e-08 6.3479959e-08 -3.2536549e-08 -233.65097 0 408754 -233.65097 -233.65097 -6.7458774e-09 2.0923566e-09 -2.6483233e-08 4.1532439e-09 -233.65097 0 Loop time of 12.8295 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.64915674 -233.650972378 -233.650972378 Force two-norm initial, final = 0.64931 5.89465e-11 Force max component initial, final = 0.534141 5.78248e-11 Final line search alpha, max atom move = 1 5.78248e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.088 | 11.088 | 11.088 | 0.0 | 86.42 Neigh | 0.64981 | 0.64981 | 0.64981 | 0.0 | 5.06 Comm | 0.25333 | 0.25333 | 0.25333 | 0.0 | 1.97 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.001847 | 0.001847 | 0.001847 | 0.0 | 0.01 Other | | 0.8365 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27675 ave 27675 max 27675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27675 Ave neighs/atom = 238.578 Neighbor list builds = 116 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408754 -233.6947 -233.6947 -43.400592 115.57988 -68.816933 -176.96472 -233.6947 0 408800 -233.6956 -233.6956 3.385512 6.456047 -0.21029899 3.9107881 -233.6956 0 408900 -233.69565 -233.69565 0.60981918 0.76812674 0.77312933 0.28820148 -233.69565 0 409000 -233.69565 -233.69565 0.1400636 -0.55894739 0.47958642 0.49955177 -233.69565 0 409100 -233.69565 -233.69565 -0.14070347 -0.15909176 -0.56003503 0.29701636 -233.69565 0 409200 -233.69565 -233.69565 0.00070360842 0.003141108 -0.0010561287 2.5845964e-05 -233.69565 0 409300 -233.69565 -233.69565 -0.00023882487 -7.7830697e-05 -0.00042045384 -0.00021819006 -233.69565 0 409400 -233.69565 -233.69565 -1.1398832e-05 -1.8199955e-05 -2.863677e-06 -1.3132864e-05 -233.69565 0 409500 -233.69565 -233.69565 7.0599371e-08 1.4688124e-08 -4.154176e-08 2.3865175e-07 -233.69565 0 409600 -233.69565 -233.69565 -7.6487722e-10 -1.6778001e-09 8.2406638e-09 -8.8574954e-09 -233.69565 0 409622 -233.69565 -233.69565 -7.4726689e-09 -8.8249025e-09 -5.9937733e-09 -7.5993309e-09 -233.69565 0 Loop time of 12.1711 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.694696689 -233.695653416 -233.695653416 Force two-norm initial, final = 0.494276 2.93839e-11 Force max component initial, final = 0.386334 1.92591e-11 Final line search alpha, max atom move = 1 1.92591e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.587 | 10.587 | 10.587 | 0.0 | 86.99 Neigh | 0.55947 | 0.55947 | 0.55947 | 0.0 | 4.60 Comm | 0.22513 | 0.22513 | 0.22513 | 0.0 | 1.85 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.022058 | 0.022058 | 0.022058 | 0.0 | 0.18 Other | | 0.7769 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27691 ave 27691 max 27691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27691 Ave neighs/atom = 238.716 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 : 409622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409622 -233.71436 -233.71436 -15.589863 83.687113 -59.604599 -70.852104 -233.71436 0 409700 -233.71456 -233.71456 -1.3971061 0.5304531 -3.156139 -1.5656323 -233.71456 0 409800 -233.71457 -233.71457 -1.0817649 -1.1183366 -1.51317 -0.61378788 -233.71457 0 409900 -233.71457 -233.71457 0.30137071 0.14562141 1.0751952 -0.31670451 -233.71457 0 410000 -233.71457 -233.71457 0.26016019 0.26779961 0.35875816 0.15392281 -233.71457 0 410100 -233.71457 -233.71457 0.0036173963 0.0030645526 0.010633269 -0.0028456326 -233.71457 0 410146 -233.71457 -233.71457 0.0017287281 0.00053724087 0.0021142284 0.0025347149 -233.71457 0 Loop time of 7.37784 on 1 procs for 524 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 = -233.714361143 -233.714568831 -233.714568831 Force two-norm initial, final = 0.275848 7.47367e-06 Force max component initial, final = 0.182677 5.53316e-06 Final line search alpha, max atom move = 1 5.53316e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6065 | 6.6065 | 6.6065 | 0.0 | 89.55 Neigh | 0.18183 | 0.18183 | 0.18183 | 0.0 | 2.46 Comm | 0.21109 | 0.21109 | 0.21109 | 0.0 | 2.86 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.01 Other | | 0.3772 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27704 ave 27704 max 27704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27704 Ave neighs/atom = 238.828 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 : 410146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410146 -233.70337 -233.70337 9.8572049 37.242376 -48.526278 40.855517 -233.70337 0 410200 -233.70345 -233.70345 0.8910984 1.0044126 0.56276998 1.1061127 -233.70345 0 410300 -233.70346 -233.70346 -0.071556565 -0.15792123 -0.28720408 0.23045561 -233.70346 0 410400 -233.70346 -233.70346 -0.47827936 -0.23132413 -0.36928855 -0.83422538 -233.70346 0 410500 -233.70346 -233.70346 0.01078696 0.019175888 0.0049264738 0.008258519 -233.70346 0 410600 -233.70346 -233.70346 -0.10770628 -0.21624804 -0.074863273 -0.032007526 -233.70346 0 410700 -233.70346 -233.70346 -0.016601899 -0.014459941 -0.026968571 -0.0083771832 -233.70346 0 410800 -233.70346 -233.70346 -0.016267922 -0.016820638 -0.023759632 -0.0082234954 -233.70346 0 410900 -233.70346 -233.70346 -0.00063902155 0.0049650505 -0.0067502377 -0.00013187742 -233.70346 0 411000 -233.70346 -233.70346 5.9767526e-06 2.093262e-06 4.00298e-06 1.1834016e-05 -233.70346 0 411100 -233.70346 -233.70346 -1.7040103e-07 8.5849072e-11 -9.4638064e-10 -5.1034256e-07 -233.70346 0 411200 -233.70346 -233.70346 -4.2125641e-09 1.4692024e-08 -2.3981976e-08 -3.3477404e-09 -233.70346 0 411265 -233.70346 -233.70346 7.4065532e-10 -1.943566e-09 4.8086413e-09 -6.4310937e-10 -233.70346 0 Loop time of 15.2134 on 1 procs for 1119 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.703370747 -233.703458179 -233.703458179 Force two-norm initial, final = 0.163135 1.37177e-11 Force max component initial, final = 0.105922 1.04973e-11 Final line search alpha, max atom move = 1 1.04973e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.928 | 13.928 | 13.928 | 0.0 | 91.55 Neigh | 0.16669 | 0.16669 | 0.16669 | 0.0 | 1.10 Comm | 0.27894 | 0.27894 | 0.27894 | 0.0 | 1.83 Output | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.00 Modify | 0.0022972 | 0.0022972 | 0.0022972 | 0.0 | 0.02 Other | | 0.8368 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27706 ave 27706 max 27706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27706 Ave neighs/atom = 238.845 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 : 411265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411265 -233.66127 -233.66127 38.894961 -9.7696906 -36.5073 162.96187 -233.66127 0 411300 -233.662 -233.662 -11.183609 0.75552182 -17.279579 -17.026769 -233.662 0 411400 -233.66205 -233.66205 0.75226216 -1.487205 0.016806932 3.7271845 -233.66205 0 411500 -233.66205 -233.66205 -0.26894259 0.98875078 -0.14371855 -1.65186 -233.66205 0 411600 -233.66206 -233.66206 -0.34252672 -0.33891513 0.26033492 -0.94899996 -233.66206 0 411700 -233.66206 -233.66206 -0.0060072573 0.029537857 -0.05512589 0.0075662603 -233.66206 0 411800 -233.66206 -233.66206 -0.047452336 -0.060771699 0.0076382202 -0.089223531 -233.66206 0 411900 -233.66206 -233.66206 -0.0067175974 -0.027564031 -0.0051780495 0.012589288 -233.66206 0 412000 -233.66206 -233.66206 0.0014231496 0.0013238269 0.0017930448 0.001152577 -233.66206 0 412100 -233.66206 -233.66206 -4.2151129e-06 -4.7690114e-05 2.8859715e-05 6.1850598e-06 -233.66206 0 412115 -233.66206 -233.66206 0.00026738865 0.00040364742 0.00040578905 -7.2705257e-06 -233.66206 0 Loop time of 11.978 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.66126748 -233.662056295 -233.662056295 Force two-norm initial, final = 0.375885 1.26203e-06 Force max component initial, final = 0.355718 8.85889e-07 Final line search alpha, max atom move = 1 8.85889e-07 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.492 | 10.492 | 10.492 | 0.0 | 87.59 Neigh | 0.46865 | 0.46865 | 0.46865 | 0.0 | 3.91 Comm | 0.35545 | 0.35545 | 0.35545 | 0.0 | 2.97 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0017276 | 0.0017276 | 0.0017276 | 0.0 | 0.01 Other | | 0.6602 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27688 ave 27688 max 27688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27688 Ave neighs/atom = 238.69 Neighbor list builds = 102 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 : 412115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412115 -233.59237 -233.59237 62.830975 -57.154065 -23.706416 269.3534 -233.59237 0 412200 -233.59439 -233.59439 0.24721486 1.6805002 -2.6866232 1.7477676 -233.59439 0 412300 -233.59442 -233.59442 1.1469577 1.7109639 1.5256919 0.20421728 -233.59442 0 412400 -233.59442 -233.59442 -0.17911743 0.036746724 0.22961458 -0.80371359 -233.59442 0 412500 -233.59442 -233.59442 0.0054980482 -0.029637469 0.041456 0.0046756135 -233.59442 0 412600 -233.59442 -233.59442 -0.033047973 -0.061741315 0.010976886 -0.048379492 -233.59442 0 412700 -233.59442 -233.59442 -0.014169922 -0.021856411 -0.011868346 -0.0087850088 -233.59442 0 412800 -233.59442 -233.59442 -0.0092539609 -0.0015368123 -0.01235987 -0.0138652 -233.59442 0 412900 -233.59442 -233.59442 0.0012986859 0.0021542648 0.00063028601 0.0011115068 -233.59442 0 412927 -233.59442 -233.59442 -5.5307316e-07 -4.7482948e-06 1.7281766e-06 1.3608987e-06 -233.59442 0 Loop time of 11.5637 on 1 procs for 812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.592372505 -233.594420529 -233.594420529 Force two-norm initial, final = 0.62082 1.00275e-07 Force max component initial, final = 0.588016 2.4948e-08 Final line search alpha, max atom move = 1 2.4948e-08 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8482 | 9.8482 | 9.8482 | 0.0 | 85.16 Neigh | 0.61919 | 0.61919 | 0.61919 | 0.0 | 5.35 Comm | 0.26841 | 0.26841 | 0.26841 | 0.0 | 2.32 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.0016444 | 0.0016444 | 0.0016444 | 0.0 | 0.01 Other | | 0.826 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27680 ave 27680 max 27680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27680 Ave neighs/atom = 238.621 Neighbor list builds = 114 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 : 412927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412927 -233.50389 -233.50389 86.663085 -95.128201 -6.2048008 361.32226 -233.50389 0 413000 -233.50733 -233.50733 0.41844332 2.5894406 -1.5080604 0.17394977 -233.50733 0 413100 -233.50737 -233.50737 0.029824099 0.052679397 -0.042077261 0.07887016 -233.50737 0 413200 -233.50737 -233.50737 -0.062049771 -0.099782779 -0.029123477 -0.057243057 -233.50737 0 413300 -233.50737 -233.50737 -0.012482509 -0.035086999 0.014263019 -0.016623546 -233.50737 0 413400 -233.50737 -233.50737 8.2735508e-06 -0.00022898147 0.000269117 -1.5314879e-05 -233.50737 0 413500 -233.50737 -233.50737 -1.8300417e-07 -1.1778474e-06 6.1673137e-07 1.2103493e-08 -233.50737 0 413600 -233.50737 -233.50737 -2.2238417e-08 -3.1738264e-08 -1.2316738e-08 -2.2660249e-08 -233.50737 0 413700 -233.50737 -233.50737 2.1558361e-09 1.8958918e-09 3.9174358e-09 6.541806e-10 -233.50737 0 413711 -233.50737 -233.50737 -1.2134849e-09 1.2842268e-09 -9.7257412e-11 -4.827424e-09 -233.50737 0 Loop time of 11.0329 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.503887953 -233.507371846 -233.507371846 Force two-norm initial, final = 0.838067 1.25992e-11 Force max component initial, final = 0.788919 1.05387e-11 Final line search alpha, max atom move = 1 1.05387e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.551 | 9.551 | 9.551 | 0.0 | 86.57 Neigh | 0.45998 | 0.45998 | 0.45998 | 0.0 | 4.17 Comm | 0.22462 | 0.22462 | 0.22462 | 0.0 | 2.04 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.0015717 | 0.0015717 | 0.0015717 | 0.0 | 0.01 Other | | 0.7954 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 94 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 : 413711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413711 -233.40441 -233.40441 99.147121 -122.30183 4.0439972 415.69919 -233.40441 0 413800 -233.4089 -233.4089 4.3511801 8.6473328 1.687387 2.7188206 -233.4089 0 413900 -233.40894 -233.40894 3.7329724 2.6350736 1.2783639 7.2854797 -233.40894 0 414000 -233.40895 -233.40895 0.71601602 1.0697448 0.56936676 0.50893654 -233.40895 0 414100 -233.40895 -233.40895 -0.82372693 -3.5408317 -0.28024541 1.3498964 -233.40895 0 414200 -233.40895 -233.40895 0.42172235 0.27925941 0.52845248 0.45745515 -233.40895 0 414300 -233.40895 -233.40895 -0.047450059 -0.057749447 0.15748074 -0.24208147 -233.40895 0 414400 -233.40895 -233.40895 -0.041867568 -0.068227698 -0.10904253 0.051667521 -233.40895 0 414500 -233.40895 -233.40895 -0.0061716169 -0.0017560394 -0.0035658314 -0.01319298 -233.40895 0 414600 -233.40895 -233.40895 3.6633426e-05 7.368235e-05 5.1697132e-06 3.1048216e-05 -233.40895 0 414653 -233.40895 -233.40895 -1.1991972e-06 3.5348691e-06 -4.6689317e-06 -2.4635288e-06 -233.40895 0 Loop time of 13.4385 on 1 procs for 942 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.404407425 -233.408949656 -233.408949656 Force two-norm initial, final = 0.971249 1.40122e-08 Force max component initial, final = 0.907856 1.01986e-08 Final line search alpha, max atom move = 1 1.01986e-08 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.671 | 11.671 | 11.671 | 0.0 | 86.85 Neigh | 0.62104 | 0.62104 | 0.62104 | 0.0 | 4.62 Comm | 0.39542 | 0.39542 | 0.39542 | 0.0 | 2.94 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0019433 | 0.0019433 | 0.0019433 | 0.0 | 0.01 Other | | 0.7486 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 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 : 414653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414653 -233.30207 -233.30207 108.47055 -131.1449 14.791891 441.76465 -233.30207 0 414700 -233.30678 -233.30678 12.688115 4.8680518 19.156036 14.040258 -233.30678 0 414800 -233.307 -233.307 0.051729546 0.95503472 -1.5351668 0.73532074 -233.307 0 414900 -233.307 -233.307 0.40493887 0.4607019 0.91202963 -0.15791493 -233.307 0 415000 -233.307 -233.307 0.031319457 0.71257913 0.1624462 -0.78106695 -233.307 0 415100 -233.307 -233.307 -0.22193987 0.16144027 -0.28121678 -0.5460431 -233.307 0 415200 -233.307 -233.307 -0.074463629 -0.20008505 0.085454727 -0.10876056 -233.307 0 415300 -233.307 -233.307 -0.016529711 -0.023086999 7.7845004e-05 -0.02657998 -233.307 0 415400 -233.307 -233.307 -3.8687843e-05 -0.00056140107 -9.2861404e-05 0.00053819894 -233.307 0 415500 -233.307 -233.307 -8.8149172e-07 -9.7347282e-07 -1.5862399e-06 -8.4762467e-08 -233.307 0 415600 -233.307 -233.307 -5.7645179e-09 -1.329125e-08 -1.3479536e-08 9.477233e-09 -233.307 0 415700 -233.307 -233.307 -2.3658795e-09 3.4864619e-09 -2.3902545e-09 -8.1938459e-09 -233.307 0 415703 -233.307 -233.307 1.2044706e-08 2.7998984e-09 -3.2059542e-08 6.5393762e-08 -233.307 0 Loop time of 14.7167 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.302066245 -233.307004337 -233.307004337 Force two-norm initial, final = 1.03285 1.59421e-10 Force max component initial, final = 0.965049 1.42835e-10 Final line search alpha, max atom move = 1 1.42835e-10 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.976 | 12.976 | 12.976 | 0.0 | 88.17 Neigh | 0.41861 | 0.41861 | 0.41861 | 0.0 | 2.84 Comm | 0.31336 | 0.31336 | 0.31336 | 0.0 | 2.13 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.022614 | 0.022614 | 0.022614 | 0.0 | 0.15 Other | | 0.9856 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 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 : 415703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415703 -233.20346 -233.20346 105.28381 -137.7001 20.359602 433.19194 -233.20346 0 415800 -233.20805 -233.20805 -0.84824037 -3.0808538 -1.7074705 2.2436032 -233.20805 0 415900 -233.20811 -233.20811 -0.85606586 -1.0192803 -0.50669123 -1.0422261 -233.20811 0 416000 -233.20811 -233.20811 0.81742703 -0.054766091 1.5727998 0.93424742 -233.20811 0 416100 -233.20811 -233.20811 0.011900766 -0.025937114 -0.050656539 0.11229595 -233.20811 0 416200 -233.20811 -233.20811 -0.02655564 -0.007221085 -0.0064043201 -0.066041514 -233.20811 0 416300 -233.20811 -233.20811 0.018876091 0.022768062 0.0017229786 0.032137233 -233.20811 0 416400 -233.20811 -233.20811 0.00094440395 -0.017044835 0.0073496193 0.012528428 -233.20811 0 416500 -233.20811 -233.20811 6.7672982e-06 9.2303076e-06 -1.6061532e-06 1.267774e-05 -233.20811 0 416600 -233.20811 -233.20811 2.4077096e-09 2.5547051e-08 -1.0853489e-08 -7.470434e-09 -233.20811 0 416601 -233.20811 -233.20811 -9.6533306e-07 -2.9542439e-06 -1.7559153e-07 2.338363e-07 -233.20811 0 Loop time of 12.6942 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.203456605 -233.208112714 -233.208112714 Force two-norm initial, final = 1.01899 6.52382e-09 Force max component initial, final = 0.946617 6.45904e-09 Final line search alpha, max atom move = 1 6.45904e-09 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.025 | 11.025 | 11.025 | 0.0 | 86.85 Neigh | 0.52979 | 0.52979 | 0.52979 | 0.0 | 4.17 Comm | 0.26084 | 0.26084 | 0.26084 | 0.0 | 2.05 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0018518 | 0.0018518 | 0.0018518 | 0.0 | 0.01 Other | | 0.8763 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27848 ave 27848 max 27848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27848 Ave neighs/atom = 240.069 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416601 -233.11317 -233.11317 94.871882 -134.32107 18.21657 400.72014 -233.11317 0 416700 -233.11708 -233.11708 -6.8021955 3.386827 -22.494973 -1.2984408 -233.11708 0 416800 -233.1171 -233.1171 0.48862497 0.57759376 -0.052986565 0.9412677 -233.1171 0 416900 -233.1171 -233.1171 0.15872177 0.3769066 0.17272572 -0.073467014 -233.1171 0 417000 -233.1171 -233.1171 -0.024519292 -0.19635452 0.016763736 0.1060329 -233.1171 0 417100 -233.1171 -233.1171 -0.0041151655 0.0029903182 -0.046978596 0.031642782 -233.1171 0 417200 -233.1171 -233.1171 -9.4903524e-06 -0.00035293306 3.7741637e-05 0.00028672037 -233.1171 0 417219 -233.1171 -233.1171 -1.5644108e-05 -1.7079913e-05 1.759634e-05 -4.7448751e-05 -233.1171 0 Loop time of 8.9193 on 1 procs for 618 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.113172671 -233.117103921 -233.117103921 Force two-norm initial, final = 0.9472 1.76139e-07 Force max component initial, final = 0.875929 1.03707e-07 Final line search alpha, max atom move = 1 1.03707e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4229 | 7.4229 | 7.4229 | 0.0 | 83.22 Neigh | 0.51089 | 0.51089 | 0.51089 | 0.0 | 5.73 Comm | 0.27792 | 0.27792 | 0.27792 | 0.0 | 3.12 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.021703 | 0.021703 | 0.021703 | 0.0 | 0.24 Other | | 0.6856 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27739 ave 27739 max 27739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27739 Ave neighs/atom = 239.129 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417219 -233.03445 -233.03445 86.412739 -117.80372 18.954831 358.08711 -233.03445 0 417300 -233.03745 -233.03745 3.1467151 0.89704693 5.8463543 2.6967441 -233.03745 0 417400 -233.0375 -233.0375 0.094385429 0.39106943 0.80168869 -0.90960183 -233.0375 0 417500 -233.0375 -233.0375 0.048919055 0.09710734 0.11345447 -0.063804647 -233.0375 0 417600 -233.0375 -233.0375 0.0076790298 0.0020126107 0.013676194 0.0073482844 -233.0375 0 417700 -233.0375 -233.0375 0.0039685821 0.014589418 0.017506876 -0.020190548 -233.0375 0 417800 -233.0375 -233.0375 0.00018093815 0.0011398788 0.00047416099 -0.0010712253 -233.0375 0 417900 -233.0375 -233.0375 0.00097582611 0.0017483482 0.001459258 -0.00028012791 -233.0375 0 418000 -233.0375 -233.0375 -1.0511351e-06 -1.1132145e-06 -1.1336792e-06 -9.0651151e-07 -233.0375 0 418100 -233.0375 -233.0375 4.185504e-09 -9.5440039e-09 2.1274157e-09 1.99731e-08 -233.0375 0 418200 -233.0375 -233.0375 -2.5931649e-10 -2.5011533e-10 1.2758917e-10 -6.5542332e-10 -233.0375 0 418300 -233.0375 -233.0375 1.1886481e-10 2.177573e-11 -5.9541124e-10 9.3022993e-10 -233.0375 0 418325 -233.0375 -233.0375 2.5752728e-10 1.1927255e-09 3.5162482e-10 -7.7176849e-10 -233.0375 0 Loop time of 15.6949 on 1 procs for 1106 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 = -233.034447853 -233.037501858 -233.037501858 Force two-norm initial, final = 0.844694 3.53887e-12 Force max component initial, final = 0.782959 2.60898e-12 Final line search alpha, max atom move = 1 2.60898e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.889 | 13.889 | 13.889 | 0.0 | 88.49 Neigh | 0.72673 | 0.72673 | 0.72673 | 0.0 | 4.63 Comm | 0.30601 | 0.30601 | 0.30601 | 0.0 | 1.95 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.0023952 | 0.0023952 | 0.0023952 | 0.0 | 0.02 Other | | 0.7706 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27741 ave 27741 max 27741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27741 Ave neighs/atom = 239.147 Neighbor list builds = 119 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418325 -232.96975 -232.96975 72.181439 -99.162934 16.906702 298.80055 -232.96975 0 418400 -232.97183 -232.97183 0.44157251 3.094777 -12.009389 10.23933 -232.97183 0 418500 -232.97186 -232.97186 0.21208817 0.53554734 -1.0546767 1.1553939 -232.97186 0 418600 -232.97186 -232.97186 0.48953519 0.24199679 -0.15340551 1.3800143 -232.97186 0 418700 -232.97186 -232.97186 0.015671294 -0.024972262 0.052279009 0.019707134 -232.97186 0 418800 -232.97186 -232.97186 0.00013775981 0.00012829701 0.00014684913 0.00013813329 -232.97186 0 418900 -232.97186 -232.97186 5.3291803e-07 1.812629e-06 1.539414e-06 -1.753289e-06 -232.97186 0 419000 -232.97186 -232.97186 -5.3887245e-09 -8.8360377e-09 -2.9443266e-09 -4.3858091e-09 -232.97186 0 419068 -232.97186 -232.97186 1.5956038e-08 -6.1065195e-10 4.9903351e-09 4.3488431e-08 -232.97186 0 Loop time of 10.3596 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 = -232.969754278 -232.971858898 -232.971858898 Force two-norm initial, final = 0.70532 9.61294e-11 Force max component initial, final = 0.653498 9.51071e-11 Final line search alpha, max atom move = 1 9.51071e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0486 | 9.0486 | 9.0486 | 0.0 | 87.34 Neigh | 0.34579 | 0.34579 | 0.34579 | 0.0 | 3.34 Comm | 0.26177 | 0.26177 | 0.26177 | 0.0 | 2.53 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0015092 | 0.0015092 | 0.0015092 | 0.0 | 0.01 Other | | 0.7017 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27742 ave 27742 max 27742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27742 Ave neighs/atom = 239.155 Neighbor list builds = 65 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419068 -232.92048 -232.92048 54.319035 -78.434462 12.830178 228.56139 -232.92048 0 419100 -232.9216 -232.9216 -10.364479 -16.971453 -31.362266 17.240281 -232.9216 0 419200 -232.92172 -232.92172 -0.24356164 -0.22885304 0.035389421 -0.5372213 -232.92172 0 419300 -232.92172 -232.92172 0.35067611 0.42372649 0.22410843 0.40419342 -232.92172 0 419400 -232.92172 -232.92172 0.49016671 1.0185203 0.5587903 -0.10681044 -232.92172 0 419500 -232.92172 -232.92172 0.010168315 0.015734517 0.0091489472 0.0056214819 -232.92172 0 419600 -232.92172 -232.92172 -3.0559902e-06 -0.00038702773 5.9403395e-05 0.00031845636 -232.92172 0 419700 -232.92172 -232.92172 -5.4220824e-05 -4.0777154e-05 -1.4143402e-05 -0.00010774192 -232.92172 0 419800 -232.92172 -232.92172 -1.7134117e-08 3.2885494e-07 2.5521309e-07 -6.3547038e-07 -232.92172 0 419868 -232.92172 -232.92172 -4.2913138e-09 -7.5251585e-09 -6.4553625e-09 1.1065795e-09 -232.92172 0 Loop time of 11.116 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 = -232.920484848 -232.921717145 -232.921717145 Force two-norm initial, final = 0.541285 3.18591e-11 Force max component initial, final = 0.499993 1.64661e-11 Final line search alpha, max atom move = 1 1.64661e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6444 | 9.6444 | 9.6444 | 0.0 | 86.76 Neigh | 0.34026 | 0.34026 | 0.34026 | 0.0 | 3.06 Comm | 0.19096 | 0.19096 | 0.19096 | 0.0 | 1.72 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.0221 | 0.0221 | 0.0221 | 0.0 | 0.20 Other | | 0.918 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27742 ave 27742 max 27742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27742 Ave neighs/atom = 239.155 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419868 -232.88752 -232.88752 37.812287 -52.258385 10.436175 155.25907 -232.88752 0 419900 -232.88804 -232.88804 -19.677771 16.469738 -28.578014 -46.925037 -232.88804 0 420000 -232.88808 -232.88808 0.12642345 -0.76922197 1.0890688 0.059423536 -232.88808 0 420100 -232.88809 -232.88809 0.16502778 0.8464156 0.59225573 -0.943588 -232.88809 0 420200 -232.88809 -232.88809 0.1060449 0.30112813 0.046550234 -0.029543665 -232.88809 0 420300 -232.88809 -232.88809 -0.0019413986 -0.076581241 0.026973588 0.043783457 -232.88809 0 420400 -232.88809 -232.88809 0.034225438 0.087595576 0.011273257 0.0038074816 -232.88809 0 420500 -232.88809 -232.88809 -0.0064775616 -0.010394702 -0.0003585926 -0.0086793901 -232.88809 0 420600 -232.88809 -232.88809 1.7927403e-05 1.8364336e-05 1.7896796e-05 1.7521076e-05 -232.88809 0 420700 -232.88809 -232.88809 -1.0639328e-09 -2.0243815e-10 -8.3787476e-08 8.0798116e-08 -232.88809 0 420800 -232.88809 -232.88809 -2.7988151e-10 -6.5251241e-10 2.2813186e-10 -4.1526398e-10 -232.88809 0 420828 -232.88809 -232.88809 -1.5158744e-09 -3.1442427e-10 -2.2146757e-09 -2.0185233e-09 -232.88809 0 Loop time of 13.1161 on 1 procs for 960 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.887517242 -232.888087337 -232.888087337 Force two-norm initial, final = 0.367127 6.70559e-12 Force max component initial, final = 0.339698 4.846e-12 Final line search alpha, max atom move = 1 4.846e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.614 | 11.614 | 11.614 | 0.0 | 88.55 Neigh | 0.21985 | 0.21985 | 0.21985 | 0.0 | 1.68 Comm | 0.26325 | 0.26325 | 0.26325 | 0.0 | 2.01 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.001931 | 0.001931 | 0.001931 | 0.0 | 0.01 Other | | 1.017 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27712 ave 27712 max 27712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27712 Ave neighs/atom = 238.897 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 : 420828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420828 -232.87127 -232.87127 20.870872 -24.350595 4.9639334 81.999277 -232.87127 0 420900 -232.87142 -232.87142 0.1174687 2.8189038 -2.3011683 -0.16532942 -232.87142 0 421000 -232.87142 -232.87142 0.7375869 0.27813856 0.97083168 0.96379045 -232.87142 0 421100 -232.87142 -232.87142 0.23703649 0.35306966 0.14149809 0.21654174 -232.87142 0 421200 -232.87142 -232.87142 -0.091896811 0.042828479 -0.26220158 -0.056317334 -232.87142 0 421300 -232.87142 -232.87142 -0.0019823207 -0.013672658 0.0077778459 -5.2150407e-05 -232.87142 0 421400 -232.87142 -232.87142 -0.0021290429 -0.0015310197 -0.0022091535 -0.0026469555 -232.87142 0 421500 -232.87142 -232.87142 -0.0001230488 -3.9100804e-05 -0.00045536093 0.00012531533 -232.87142 0 421600 -232.87142 -232.87142 -1.3423852e-07 1.8668571e-06 -1.0655867e-06 -1.203986e-06 -232.87142 0 421649 -232.87142 -232.87142 -2.4133963e-09 9.0453305e-10 7.1520833e-09 -1.5296805e-08 -232.87142 0 Loop time of 11.1296 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 = -232.871271937 -232.871424382 -232.871424382 Force two-norm initial, final = 0.191457 4.37762e-11 Force max component initial, final = 0.179432 3.34722e-11 Final line search alpha, max atom move = 1 3.34722e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7925 | 9.7925 | 9.7925 | 0.0 | 87.99 Neigh | 0.22544 | 0.22544 | 0.22544 | 0.0 | 2.03 Comm | 0.27531 | 0.27531 | 0.27531 | 0.0 | 2.47 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.001653 | 0.001653 | 0.001653 | 0.0 | 0.01 Other | | 0.8343 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27728 ave 27728 max 27728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27728 Ave neighs/atom = 239.034 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421649 -232.87191 -232.87191 1.2964995 4.221524 0.028751102 -0.36077648 -232.87191 0 421700 -232.87192 -232.87192 -0.64060545 -1.2064176 -0.37875434 -0.33664437 -232.87192 0 421800 -232.87192 -232.87192 0.053555064 0.051854515 -0.0073304739 0.11614115 -232.87192 0 421900 -232.87192 -232.87192 0.21738699 0.20591057 0.25767339 0.18857703 -232.87192 0 422000 -232.87192 -232.87192 0.011423761 0.013246557 0.010531452 0.010493274 -232.87192 0 422100 -232.87192 -232.87192 0.002116749 0.026758233 -0.0077870197 -0.012620966 -232.87192 0 422200 -232.87192 -232.87192 0.00016281954 -0.0010292802 0.0021850599 -0.0006673211 -232.87192 0 422300 -232.87192 -232.87192 3.830537e-06 -7.1464607e-06 -3.656975e-06 2.2295047e-05 -232.87192 0 422400 -232.87192 -232.87192 -3.4311864e-09 -4.5189951e-07 5.2544363e-07 -8.3837681e-08 -232.87192 0 422500 -232.87192 -232.87192 -4.4687036e-09 -6.4295073e-09 1.4591858e-10 -7.1225221e-09 -232.87192 0 422509 -232.87192 -232.87192 2.0021326e-09 1.8756705e-09 2.6143603e-09 1.5163669e-09 -232.87192 0 Loop time of 11.5548 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.871911205 -232.871921783 -232.871921783 Force two-norm initial, final = 0.0140493 1.15895e-11 Force max component initial, final = 0.00923819 5.72117e-12 Final line search alpha, max atom move = 1 5.72117e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.313 | 10.313 | 10.313 | 0.0 | 89.25 Neigh | 0.092655 | 0.092655 | 0.092655 | 0.0 | 0.80 Comm | 0.44374 | 0.44374 | 0.44374 | 0.0 | 3.84 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0017812 | 0.0017812 | 0.0017812 | 0.0 | 0.02 Other | | 0.7032 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27729 ave 27729 max 27729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27729 Ave neighs/atom = 239.043 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 : 422509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422509 -232.88948 -232.88948 -19.836532 26.465706 -6.2794641 -79.695837 -232.88948 0 422600 -232.88965 -232.88965 0.18055191 0.28816034 -1.0889425 1.3424379 -232.88965 0 422700 -232.88965 -232.88965 1.1340368 0.58226405 2.007362 0.81248438 -232.88965 0 422800 -232.88965 -232.88965 0.11928716 -0.052367091 0.26759945 0.14262912 -232.88965 0 422900 -232.88965 -232.88965 0.0050223102 0.011238822 0.0046297019 -0.00080159326 -232.88965 0 423000 -232.88965 -232.88965 0.00011565759 0.00011829325 0.00012887856 9.9800948e-05 -232.88965 0 423100 -232.88965 -232.88965 5.268381e-06 2.6926073e-06 7.1751797e-06 5.937356e-06 -232.88965 0 423200 -232.88965 -232.88965 5.6792909e-08 -1.1194331e-07 -1.5419079e-07 4.3651283e-07 -232.88965 0 423285 -232.88965 -232.88965 -4.2428877e-09 -1.8848727e-09 -1.5029741e-09 -9.3408162e-09 -232.88965 0 Loop time of 10.5872 on 1 procs for 776 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.889477192 -232.889650318 -232.889650318 Force two-norm initial, final = 0.188729 2.14897e-11 Force max component initial, final = 0.174403 2.04413e-11 Final line search alpha, max atom move = 1 2.04413e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3266 | 9.3266 | 9.3266 | 0.0 | 88.09 Neigh | 0.18979 | 0.18979 | 0.18979 | 0.0 | 1.79 Comm | 0.22466 | 0.22466 | 0.22466 | 0.0 | 2.12 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0016377 | 0.0016377 | 0.0016377 | 0.0 | 0.02 Other | | 0.8442 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27757 ave 27757 max 27757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27757 Ave neighs/atom = 239.284 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 : 423285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423285 -232.92391 -232.92391 -36.30622 54.73228 -9.8247995 -153.82614 -232.92391 0 423300 -232.9244 -232.9244 0.50368651 15.5168 17.120195 -31.125936 -232.9244 0 423400 -232.9245 -232.9245 -6.4208223 2.4924421 -8.654328 -13.100581 -232.9245 0 423500 -232.9245 -232.9245 0.070951296 0.225344 -0.015885621 0.0033955128 -232.9245 0 423600 -232.9245 -232.9245 -0.00097998526 0.087816381 -0.034487852 -0.056268485 -232.9245 0 423700 -232.9245 -232.9245 -0.054613139 -0.062315272 -0.046959381 -0.054564765 -232.9245 0 423800 -232.9245 -232.9245 0.0046308039 0.00048672703 0.0073044236 0.0061012612 -232.9245 0 423900 -232.9245 -232.9245 -0.0006818187 0.001218677 -0.0043008603 0.0010367271 -232.9245 0 424000 -232.9245 -232.9245 -0.00018121027 0.0055052441 -0.0062000069 0.00015113192 -232.9245 0 424100 -232.9245 -232.9245 -7.924488e-08 -6.5902256e-06 6.9800637e-06 -6.2757272e-07 -232.9245 0 424200 -232.9245 -232.9245 3.2997302e-09 4.8785521e-09 8.1569693e-09 -3.1363308e-09 -232.9245 0 424300 -232.9245 -232.9245 -1.74358e-09 -1.5654815e-09 -2.108804e-09 -1.5564544e-09 -232.9245 0 424376 -232.9245 -232.9245 -3.7039299e-10 -3.6985179e-10 -8.5412354e-10 1.1279635e-10 -232.9245 0 Loop time of 14.9273 on 1 procs for 1091 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 = -232.923911811 -232.924497927 -232.924497927 Force two-norm initial, final = 0.365865 2.60728e-12 Force max component initial, final = 0.336605 1.86885e-12 Final line search alpha, max atom move = 1 1.86885e-12 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.338 | 13.338 | 13.338 | 0.0 | 89.35 Neigh | 0.3152 | 0.3152 | 0.3152 | 0.0 | 2.11 Comm | 0.3162 | 0.3162 | 0.3162 | 0.0 | 2.12 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.00 Modify | 0.0022328 | 0.0022328 | 0.0022328 | 0.0 | 0.01 Other | | 0.9552 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27779 ave 27779 max 27779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27779 Ave neighs/atom = 239.474 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 : 424376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424376 -232.97458 -232.97458 -58.479812 69.771141 -13.53455 -231.67603 -232.97458 0 424400 -232.97568 -232.97568 10.893184 -9.3631603 22.876059 19.166655 -232.97568 0 424500 -232.97585 -232.97585 -0.17985178 -0.54470796 0.33377539 -0.32862279 -232.97585 0 424600 -232.97586 -232.97586 -0.031631495 -0.12482697 -0.044679406 0.074611891 -232.97586 0 424700 -232.97586 -232.97586 0.12237935 0.31264832 0.41808374 -0.36359402 -232.97586 0 424800 -232.97586 -232.97586 -0.069157374 -0.092903011 -0.057614697 -0.056954413 -232.97586 0 424900 -232.97586 -232.97586 -0.050649916 -0.011854115 -0.074924838 -0.065170794 -232.97586 0 425000 -232.97586 -232.97586 -0.0055311994 -0.015661128 0.0044387993 -0.0053712697 -232.97586 0 425100 -232.97586 -232.97586 -0.00049362837 -0.00048366676 -0.00071989319 -0.00027732517 -232.97586 0 425200 -232.97586 -232.97586 -1.5354955e-08 5.9932738e-08 -4.4357594e-08 -6.1640009e-08 -232.97586 0 425300 -232.97586 -232.97586 1.8571983e-08 3.4373445e-08 2.3292192e-08 -1.9496875e-09 -232.97586 0 425400 -232.97586 -232.97586 1.0523621e-08 3.0051626e-09 5.045087e-09 2.3520614e-08 -232.97586 0 425465 -232.97586 -232.97586 2.1212526e-09 2.0973701e-09 1.339825e-09 2.9265628e-09 -232.97586 0 Loop time of 15.0827 on 1 procs for 1089 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.974576998 -232.975856455 -232.975856455 Force two-norm initial, final = 0.541634 8.64793e-12 Force max component initial, final = 0.506897 6.40344e-12 Final line search alpha, max atom move = 1 6.40344e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.408 | 13.408 | 13.408 | 0.0 | 88.90 Neigh | 0.3572 | 0.3572 | 0.3572 | 0.0 | 2.37 Comm | 0.45301 | 0.45301 | 0.45301 | 0.0 | 3.00 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.0021811 | 0.0021811 | 0.0021811 | 0.0 | 0.01 Other | | 0.8616 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27800 ave 27800 max 27800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27800 Ave neighs/atom = 239.655 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 : 425465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425465 -233.04047 -233.04047 -67.743153 95.997828 -14.121091 -285.1062 -233.04047 0 425500 -233.04237 -233.04237 5.6287778 3.2829541 3.3394249 10.263954 -233.04237 0 425600 -233.04252 -233.04252 -5.8005067 -7.3659745 0.24529661 -10.280842 -233.04252 0 425700 -233.04253 -233.04253 -0.33900299 -1.7226922 1.932957 -1.2272738 -233.04253 0 425800 -233.04253 -233.04253 0.71810511 0.89334153 -0.026397616 1.2873714 -233.04253 0 425900 -233.04253 -233.04253 0.063456658 0.055604896 0.083606502 0.051158576 -233.04253 0 426000 -233.04253 -233.04253 0.004509128 0.025668038 -0.0050607319 -0.0070799226 -233.04253 0 426100 -233.04253 -233.04253 0.00069081588 0.0037014992 -0.00040712121 -0.0012219304 -233.04253 0 426200 -233.04253 -233.04253 -5.1473536e-05 0.00016643377 2.9930381e-05 -0.00035078476 -233.04253 0 426285 -233.04253 -233.04253 -7.3682418e-07 -5.0668082e-07 5.060685e-07 -2.2098602e-06 -233.04253 0 Loop time of 11.802 on 1 procs for 820 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.040470678 -233.042533535 -233.042533535 Force two-norm initial, final = 0.673809 5.09223e-09 Force max component initial, final = 0.623683 4.83447e-09 Final line search alpha, max atom move = 1 4.83447e-09 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.147 | 10.147 | 10.147 | 0.0 | 85.98 Neigh | 0.8039 | 0.8039 | 0.8039 | 0.0 | 6.81 Comm | 0.15707 | 0.15707 | 0.15707 | 0.0 | 1.33 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0016639 | 0.0016639 | 0.0016639 | 0.0 | 0.01 Other | | 0.6922 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27801 ave 27801 max 27801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27801 Ave neighs/atom = 239.664 Neighbor list builds = 148 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 : 426285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426285 -233.12015 -233.12015 -83.790095 110.23372 -16.707397 -344.89661 -233.12015 0 426300 -233.12265 -233.12265 -58.937471 -99.644495 3.3630211 -80.530939 -233.12265 0 426400 -233.12315 -233.12315 -1.3822636 -0.69125288 -4.9228495 1.4673116 -233.12315 0 426500 -233.12316 -233.12316 0.43330853 0.57336279 0.4718871 0.25467571 -233.12316 0 426600 -233.12317 -233.12317 0.043524148 0.01518691 0.047401187 0.067984346 -233.12317 0 426700 -233.12317 -233.12317 0.0030429213 -0.0018743565 -0.0024144759 0.013417596 -233.12317 0 426800 -233.12317 -233.12317 0.00024846177 0.00029947747 0.00010951987 0.00033638798 -233.12317 0 426900 -233.12317 -233.12317 1.3293773e-06 3.3662373e-06 9.3845191e-07 -3.1655717e-07 -233.12317 0 427000 -233.12317 -233.12317 6.128783e-09 1.0309202e-08 3.0379038e-09 5.0392434e-09 -233.12317 0 427044 -233.12317 -233.12317 2.3593914e-08 6.2949464e-08 8.6561021e-08 -7.8728743e-08 -233.12317 0 Loop time of 10.7418 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 = -233.120145465 -233.123165193 -233.123165193 Force two-norm initial, final = 0.810603 2.9995e-10 Force max component initial, final = 0.754311 1.89278e-10 Final line search alpha, max atom move = 1 1.89278e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.138 | 9.138 | 9.138 | 0.0 | 85.07 Neigh | 0.56823 | 0.56823 | 0.56823 | 0.0 | 5.29 Comm | 0.28934 | 0.28934 | 0.28934 | 0.0 | 2.69 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0015707 | 0.0015707 | 0.0015707 | 0.0 | 0.01 Other | | 0.7443 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27765 ave 27765 max 27765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27765 Ave neighs/atom = 239.353 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427044 -233.2112 -233.2112 -94.0712 120.9387 -16.856983 -386.29532 -233.2112 0 427100 -233.21489 -233.21489 3.8689515 16.741114 -10.572583 5.4383244 -233.21489 0 427200 -233.21505 -233.21505 -0.23581672 -0.8482312 0.55403343 -0.4132524 -233.21505 0 427300 -233.21506 -233.21506 -0.03910002 0.079068735 -0.20444945 0.0080806536 -233.21506 0 427400 -233.21506 -233.21506 -0.070140232 -0.20174372 -0.19251682 0.18383984 -233.21506 0 427500 -233.21506 -233.21506 0.0080389814 0.0129066 -0.00070229678 0.01191264 -233.21506 0 427600 -233.21506 -233.21506 -7.354165e-06 0.0007349661 -0.00079571588 3.8687286e-05 -233.21506 0 427700 -233.21506 -233.21506 -0.00016345832 -0.00027826725 -0.00019398895 -1.8118756e-05 -233.21506 0 427800 -233.21506 -233.21506 -3.2362103e-05 -4.703366e-05 -3.2668469e-05 -1.738418e-05 -233.21506 0 427859 -233.21506 -233.21506 -1.066712e-09 -2.3464622e-09 3.5925005e-09 -4.4461744e-09 -233.21506 0 Loop time of 11.6484 on 1 procs for 815 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 = -233.211197545 -233.215055342 -233.215055342 Force two-norm initial, final = 0.906195 1.6049e-11 Force max component initial, final = 0.844624 9.72244e-12 Final line search alpha, max atom move = 1 9.72244e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8526 | 9.8526 | 9.8526 | 0.0 | 84.58 Neigh | 0.7367 | 0.7367 | 0.7367 | 0.0 | 6.32 Comm | 0.30276 | 0.30276 | 0.30276 | 0.0 | 2.60 Output | 0.020742 | 0.020742 | 0.020742 | 0.0 | 0.18 Modify | 0.0016704 | 0.0016704 | 0.0016704 | 0.0 | 0.01 Other | | 0.7339 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427859 -233.31005 -233.31005 -96.995809 127.43902 -18.392019 -400.03443 -233.31005 0 427900 -233.31415 -233.31415 -18.733385 14.255838 -17.857936 -52.598055 -233.31415 0 428000 -233.31449 -233.31449 -1.059035 -3.9937685 2.6607134 -1.8440499 -233.31449 0 428100 -233.31449 -233.31449 1.2483975 2.7909366 1.0410102 -0.086754214 -233.31449 0 428200 -233.31449 -233.31449 0.13595097 0.09134633 0.21476144 0.10174515 -233.31449 0 428289 -233.31449 -233.31449 -0.002048219 -0.0029490251 -0.00077933837 -0.0024162936 -233.31449 0 Loop time of 6.57777 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.310053202 -233.314492251 -233.314492251 Force two-norm initial, final = 0.941136 8.53003e-06 Force max component initial, final = 0.874406 6.44263e-06 Final line search alpha, max atom move = 1 6.44263e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3194 | 5.3194 | 5.3194 | 0.0 | 80.87 Neigh | 0.68504 | 0.68504 | 0.68504 | 0.0 | 10.41 Comm | 0.20543 | 0.20543 | 0.20543 | 0.0 | 3.12 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.01 Other | | 0.3668 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 138 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428289 -233.41181 -233.41181 -96.64591 123.92155 -10.363184 -403.4961 -233.41181 0 428300 -233.4155 -233.4155 -27.368912 18.383618 -43.927951 -56.562402 -233.4155 0 428400 -233.41633 -233.41633 -14.281915 -13.542377 -17.747233 -11.556136 -233.41633 0 428500 -233.41638 -233.41638 0.86006387 0.9772513 0.9460479 0.6568924 -233.41638 0 428600 -233.41638 -233.41638 0.57376445 0.55368143 1.5358598 -0.3682479 -233.41638 0 428700 -233.41638 -233.41638 0.036764878 -0.07033649 0.086514168 0.094116958 -233.41638 0 428800 -233.41638 -233.41638 0.0036314108 0.029693762 0.012452431 -0.031251961 -233.41638 0 428900 -233.41638 -233.41638 0.00055735226 -0.0019955648 -0.00094351762 0.0046111392 -233.41638 0 429000 -233.41638 -233.41638 -0.00021255792 -0.0046038118 0.0039911248 -2.4986779e-05 -233.41638 0 429100 -233.41638 -233.41638 7.5893179e-05 -0.0005005718 0.00031521644 0.00041303491 -233.41638 0 429200 -233.41638 -233.41638 -6.429801e-10 5.4625137e-08 -5.7661486e-08 1.1074091e-09 -233.41638 0 429300 -233.41638 -233.41638 -2.0895015e-09 5.1899201e-09 -4.6532775e-09 -6.8051471e-09 -233.41638 0 429400 -233.41638 -233.41638 -2.9631733e-09 -6.6688317e-09 -5.8541801e-09 3.6334919e-09 -233.41638 0 429472 -233.41638 -233.41638 5.6779367e-10 -1.366716e-10 1.5102763e-09 3.2977631e-10 -233.41638 0 Loop time of 16.6932 on 1 procs for 1183 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.411809203 -233.416384287 -233.416384287 Force two-norm initial, final = 0.945874 5.76497e-12 Force max component initial, final = 0.881696 3.2995e-12 Final line search alpha, max atom move = 1 3.2995e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.323 | 14.323 | 14.323 | 0.0 | 85.80 Neigh | 0.7449 | 0.7449 | 0.7449 | 0.0 | 4.46 Comm | 0.4303 | 0.4303 | 0.4303 | 0.0 | 2.58 Output | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.00 Modify | 0.0024347 | 0.0024347 | 0.0024347 | 0.0 | 0.01 Other | | 1.192 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 146 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 : 429472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429472 -233.50988 -233.50988 -94.253607 108.21106 -3.8034109 -387.16847 -233.50988 0 429500 -233.51368 -233.51368 76.942909 14.738857 107.90496 108.18491 -233.51368 0 429600 -233.51407 -233.51407 -1.3221985 -0.98773031 -0.10050446 -2.8783609 -233.51407 0 429700 -233.5141 -233.5141 0.65317127 0.52264046 1.0961497 0.34072371 -233.5141 0 429800 -233.5141 -233.5141 0.15283203 -0.042969075 0.40794409 0.093521064 -233.5141 0 429900 -233.5141 -233.5141 0.00066657761 0.0055149083 0.0062721067 -0.0097872822 -233.5141 0 430000 -233.5141 -233.5141 0.0097412128 0.013899983 0.014696041 0.00062761379 -233.5141 0 430100 -233.5141 -233.5141 8.1750394e-05 -0.00094123139 0.00048106272 0.00070541985 -233.5141 0 430200 -233.5141 -233.5141 -1.4338554e-05 -4.9024256e-05 1.9583044e-05 -1.357445e-05 -233.5141 0 430300 -233.5141 -233.5141 -9.4136061e-08 -1.0715944e-07 -1.1492689e-07 -6.0321854e-08 -233.5141 0 430368 -233.5141 -233.5141 5.4125586e-09 3.2133372e-10 9.7634655e-09 6.1528765e-09 -233.5141 0 Loop time of 12.6444 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.509875275 -233.51409909 -233.51409909 Force two-norm initial, final = 0.900608 2.68357e-11 Force max component initial, final = 0.845769 2.1324e-11 Final line search alpha, max atom move = 1 2.1324e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.847 | 10.847 | 10.847 | 0.0 | 85.79 Neigh | 0.61369 | 0.61369 | 0.61369 | 0.0 | 4.85 Comm | 0.48107 | 0.48107 | 0.48107 | 0.0 | 3.80 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.02223 | 0.02223 | 0.02223 | 0.0 | 0.18 Other | | 0.6796 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430368 -233.59663 -233.59663 -79.638891 85.710428 6.131856 -330.75896 -233.59663 0 430400 -233.5996 -233.5996 -16.943485 21.04722 -33.832275 -38.045401 -233.5996 0 430500 -233.59983 -233.59983 -0.31083303 -2.6894994 -0.12429355 1.8812939 -233.59983 0 430600 -233.59984 -233.59984 -0.065414705 0.14883225 -0.49137169 0.14629532 -233.59984 0 430700 -233.59984 -233.59984 0.14139139 0.52556693 0.073068027 -0.17446078 -233.59984 0 430800 -233.59984 -233.59984 0.010541608 -0.082982248 -0.096348332 0.2109554 -233.59984 0 430900 -233.59984 -233.59984 -0.012500994 -0.017872427 -0.0099198549 -0.0097106984 -233.59984 0 431000 -233.59984 -233.59984 0.0074183648 0.0062057895 0.0090374244 0.0070118805 -233.59984 0 431072 -233.59984 -233.59984 3.9378642e-05 -0.0026859428 0.0034306337 -0.00062655494 -233.59984 0 Loop time of 9.94761 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.596629079 -233.599836128 -233.599836128 Force two-norm initial, final = 0.766551 9.85134e-06 Force max component initial, final = 0.72234 7.49078e-06 Final line search alpha, max atom move = 1 7.49078e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5813 | 8.5813 | 8.5813 | 0.0 | 86.26 Neigh | 0.52237 | 0.52237 | 0.52237 | 0.0 | 5.25 Comm | 0.16748 | 0.16748 | 0.16748 | 0.0 | 1.68 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0014305 | 0.0014305 | 0.0014305 | 0.0 | 0.01 Other | | 0.6748 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431072 -233.66374 -233.66374 -63.764642 49.022122 15.434456 -255.7505 -233.66374 0 431100 -233.6655 -233.6655 16.376556 6.1389544 26.604761 16.385951 -233.6655 0 431200 -233.66565 -233.66565 0.36535711 0.59500005 0.12895294 0.37211835 -233.66565 0 431300 -233.66566 -233.66566 0.29334844 -0.085965136 0.5393257 0.42668476 -233.66566 0 431400 -233.66566 -233.66566 -0.025651291 -0.033859899 -0.10540507 0.062311093 -233.66566 0 431500 -233.66566 -233.66566 -1.3920924e-06 8.8109935e-05 -4.550462e-05 -4.6781593e-05 -233.66566 0 431600 -233.66566 -233.66566 4.2221303e-07 1.6588605e-06 -5.8282328e-07 1.9060189e-07 -233.66566 0 431700 -233.66566 -233.66566 2.9448586e-09 5.8728249e-09 3.8354611e-09 -8.7371025e-10 -233.66566 0 431757 -233.66566 -233.66566 9.8006373e-10 8.7429307e-10 9.2960438e-10 1.1362937e-09 -233.66566 0 Loop time of 9.75133 on 1 procs for 685 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 = -233.663739903 -233.665657605 -233.665657605 Force two-norm initial, final = 0.585402 5.43288e-12 Force max component initial, final = 0.558403 2.48126e-12 Final line search alpha, max atom move = 1 2.48126e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3355 | 8.3355 | 8.3355 | 0.0 | 85.48 Neigh | 0.47993 | 0.47993 | 0.47993 | 0.0 | 4.92 Comm | 0.36753 | 0.36753 | 0.36753 | 0.0 | 3.77 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0014055 | 0.0014055 | 0.0014055 | 0.0 | 0.01 Other | | 0.5667 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 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 : 431757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431757 -233.70405 -233.70405 -38.824067 4.9402955 31.370736 -152.78323 -233.70405 0 431800 -233.70468 -233.70468 3.3120405 4.7898936 4.8963352 0.24989277 -233.70468 0 431900 -233.70475 -233.70475 -0.1821668 -0.61387384 -0.95438746 1.0217609 -233.70475 0 432000 -233.70475 -233.70475 -0.49429391 -0.075186545 -2.239465 0.83176981 -233.70475 0 432100 -233.70475 -233.70475 0.65332955 0.5194664 0.83132258 0.60919967 -233.70475 0 432200 -233.70475 -233.70475 -0.012885043 -0.0086982105 0.0054723168 -0.035429235 -233.70475 0 432215 -233.70475 -233.70475 0.0039167655 0.0053596308 0.0055921211 0.00079854456 -233.70475 0 Loop time of 6.55407 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.704053948 -233.704752456 -233.704752456 Force two-norm initial, final = 0.35042 2.71728e-05 Force max component initial, final = 0.333528 1.2206e-05 Final line search alpha, max atom move = 1 1.2206e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5304 | 5.5304 | 5.5304 | 0.0 | 84.38 Neigh | 0.40525 | 0.40525 | 0.40525 | 0.0 | 6.18 Comm | 0.21014 | 0.21014 | 0.21014 | 0.0 | 3.21 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.02 Other | | 0.407 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27671 ave 27671 max 27671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27671 Ave neighs/atom = 238.543 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 : 432215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432215 -233.71328 -233.71328 -8.9503001 -41.386931 47.474297 -32.938267 -233.71328 0 432300 -233.71335 -233.71335 1.0340066 3.9008993 -0.46245895 -0.33642048 -233.71335 0 432400 -233.71335 -233.71335 0.22540878 -1.5127816 1.6904559 0.49855212 -233.71335 0 432500 -233.71335 -233.71335 -0.027552002 -0.58212246 0.1278988 0.37156766 -233.71335 0 432600 -233.71335 -233.71335 -0.082474874 -0.071430058 -0.072929225 -0.10306534 -233.71335 0 432700 -233.71335 -233.71335 -0.00029555595 0.0055737621 -0.0013865786 -0.0050738514 -233.71335 0 432800 -233.71335 -233.71335 2.9772367e-05 2.9486089e-05 3.1157689e-05 2.8673324e-05 -233.71335 0 432900 -233.71335 -233.71335 -1.238389e-05 -3.669137e-05 -8.5321238e-07 3.9291156e-07 -233.71335 0 432953 -233.71335 -233.71335 1.4071298e-06 7.7532457e-07 1.8641931e-06 1.5818719e-06 -233.71335 0 Loop time of 10.0472 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.71328196 -233.713353902 -233.713353902 Force two-norm initial, final = 0.157191 5.78178e-09 Force max component initial, final = 0.103626 4.06872e-09 Final line search alpha, max atom move = 1 4.06872e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9515 | 8.9515 | 8.9515 | 0.0 | 89.09 Neigh | 0.2125 | 0.2125 | 0.2125 | 0.0 | 2.12 Comm | 0.2141 | 0.2141 | 0.2141 | 0.0 | 2.13 Output | 0.020677 | 0.020677 | 0.020677 | 0.0 | 0.21 Modify | 0.021917 | 0.021917 | 0.021917 | 0.0 | 0.22 Other | | 0.6265 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27671 ave 27671 max 27671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27671 Ave neighs/atom = 238.543 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 : 432953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432953 -233.69189 -233.69189 21.708386 -88.589815 63.330499 90.384473 -233.69189 0 433000 -233.69215 -233.69215 -3.8339102 -10.18916 -1.1113499 -0.20122098 -233.69215 0 433100 -233.69216 -233.69216 -0.5055367 -1.9309053 0.85678276 -0.44248757 -233.69216 0 433200 -233.69216 -233.69216 -0.90949571 -0.78917413 -1.0937023 -0.84561068 -233.69216 0 433300 -233.69216 -233.69216 0.0012635783 0.0066448999 -0.0023631119 -0.00049105314 -233.69216 0 433400 -233.69216 -233.69216 0.00010787061 0.00010209598 8.7756843e-05 0.00013375901 -233.69216 0 433500 -233.69216 -233.69216 -1.5095391e-08 -1.0449283e-08 -8.9786808e-09 -2.585821e-08 -233.69216 0 433575 -233.69216 -233.69216 4.1205133e-09 8.9204608e-09 2.8714112e-09 5.696678e-10 -233.69216 0 Loop time of 8.58758 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 = -233.691889714 -233.692161161 -233.692161161 Force two-norm initial, final = 0.312751 2.41004e-11 Force max component initial, final = 0.197286 1.94755e-11 Final line search alpha, max atom move = 1 1.94755e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7544 | 7.7544 | 7.7544 | 0.0 | 90.30 Neigh | 0.28391 | 0.28391 | 0.28391 | 0.0 | 3.31 Comm | 0.1147 | 0.1147 | 0.1147 | 0.0 | 1.34 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.02 Other | | 0.433 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27648 ave 27648 max 27648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27648 Ave neighs/atom = 238.345 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 : 433575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433575 -233.64474 -233.64474 46.780839 -123.23931 73.302915 190.27891 -233.64474 0 433600 -233.6457 -233.6457 -26.039549 -20.66902 -19.917622 -37.532006 -233.6457 0 433700 -233.64579 -233.64579 -0.84369599 -0.55961644 -1.0978445 -0.87362705 -233.64579 0 433800 -233.64579 -233.64579 -0.53704048 -0.29430087 -0.73825373 -0.57856683 -233.64579 0 433900 -233.64579 -233.64579 0.16165162 0.13942494 0.2643461 0.081183833 -233.64579 0 434000 -233.64579 -233.64579 0.053093015 0.091888368 0.046649825 0.020740852 -233.64579 0 434100 -233.64579 -233.64579 0.0072349295 0.011165352 0.020482946 -0.0099435094 -233.64579 0 434200 -233.64579 -233.64579 0.00039479087 0.00016430938 0.0011757959 -0.00015573268 -233.64579 0 434300 -233.64579 -233.64579 2.7253392e-05 2.047307e-05 2.6019103e-05 3.5268002e-05 -233.64579 0 434319 -233.64579 -233.64579 -7.2116873e-07 -1.1763556e-07 3.758237e-07 -2.4216943e-06 -233.64579 0 Loop time of 10.2497 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 = -233.644735899 -233.645793513 -233.645793513 Force two-norm initial, final = 0.529878 3.73807e-08 Force max component initial, final = 0.415353 8.78992e-09 Final line search alpha, max atom move = 1 8.78992e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9638 | 8.9638 | 8.9638 | 0.0 | 87.45 Neigh | 0.29614 | 0.29614 | 0.29614 | 0.0 | 2.89 Comm | 0.28677 | 0.28677 | 0.28677 | 0.0 | 2.80 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0015028 | 0.0015028 | 0.0015028 | 0.0 | 0.01 Other | | 0.7011 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27612 ave 27612 max 27612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27612 Ave neighs/atom = 238.034 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 : 434319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434319 -233.57948 -233.57948 69.447857 -144.13369 79.722279 272.75498 -233.57948 0 434400 -233.58145 -233.58145 -2.3076476 -2.1717544 14.128109 -18.879297 -233.58145 0 434500 -233.58148 -233.58148 -0.66993003 -0.71877767 -0.30660668 -0.98440575 -233.58148 0 434600 -233.58148 -233.58148 0.094907603 0.12920946 0.06214457 0.093368779 -233.58148 0 434700 -233.58148 -233.58148 0.0083549708 -0.004903484 0.0040887501 0.025879646 -233.58148 0 434800 -233.58148 -233.58148 0.00098614772 0.0011350618 0.00065469289 0.0011686884 -233.58148 0 434900 -233.58148 -233.58148 1.7213969e-06 3.904617e-06 -1.2535427e-06 2.5131165e-06 -233.58148 0 435000 -233.58148 -233.58148 3.7085917e-09 -7.6581993e-09 1.734074e-08 1.4432342e-09 -233.58148 0 435100 -233.58148 -233.58148 7.2326398e-10 -8.3709541e-10 1.1051984e-09 1.9016889e-09 -233.58148 0 435113 -233.58148 -233.58148 -3.1866679e-09 -5.3181141e-09 -3.2574342e-09 -9.8445541e-10 -233.58148 0 Loop time of 11.0156 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.579477638 -233.581481792 -233.581481792 Force two-norm initial, final = 0.709821 2.13823e-11 Force max component initial, final = 0.595458 1.16153e-11 Final line search alpha, max atom move = 1 1.16153e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6464 | 9.6464 | 9.6464 | 0.0 | 87.57 Neigh | 0.50345 | 0.50345 | 0.50345 | 0.0 | 4.57 Comm | 0.30592 | 0.30592 | 0.30592 | 0.0 | 2.78 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0016148 | 0.0016148 | 0.0016148 | 0.0 | 0.01 Other | | 0.5579 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27601 ave 27601 max 27601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27601 Ave neighs/atom = 237.94 Neighbor list builds = 83 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 : 435113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435113 -233.52763 -233.52763 53.209782 0.71521044 -56.612631 215.52677 -233.52763 0 435200 -233.52885 -233.52885 8.556529 14.050623 2.1844182 9.4345459 -233.52885 0 435300 -233.52887 -233.52887 0.75301033 0.27596658 0.99983894 0.98322548 -233.52887 0 435400 -233.52887 -233.52887 -0.054311109 -0.25375959 -0.24825949 0.33908576 -233.52887 0 435500 -233.52887 -233.52887 -0.2430898 -0.32156835 -0.18283006 -0.22487099 -233.52887 0 435594 -233.52887 -233.52887 0.00034750051 0.00021065972 -6.9559524e-05 0.00090140133 -233.52887 0 Loop time of 6.97982 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.527628456 -233.528869256 -233.528869256 Force two-norm initial, final = 0.499539 7.01704e-06 Force max component initial, final = 0.470606 1.96805e-06 Final line search alpha, max atom move = 1 1.96805e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8706 | 5.8706 | 5.8706 | 0.0 | 84.11 Neigh | 0.51201 | 0.51201 | 0.51201 | 0.0 | 7.34 Comm | 0.17644 | 0.17644 | 0.17644 | 0.0 | 2.53 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.041879 | 0.041879 | 0.041879 | 0.0 | 0.60 Other | | 0.3787 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435594 -233.44445 -233.44445 83.575118 -153.90606 62.484171 342.14724 -233.44445 0 435600 -233.44653 -233.44653 19.861844 33.068093 14.250186 12.267253 -233.44653 0 435700 -233.44755 -233.44755 -0.67245804 0.066374276 -0.69928548 -1.3844629 -233.44755 0 435800 -233.44757 -233.44757 0.30887967 -0.60791801 1.2454658 0.28909123 -233.44757 0 435900 -233.44757 -233.44757 -0.56520428 -0.29993524 -1.0051079 -0.39056972 -233.44757 0 436000 -233.44757 -233.44757 0.13128837 -0.22523336 0.45775278 0.16134568 -233.44757 0 436100 -233.44757 -233.44757 -0.022847302 -0.12174293 0.10256039 -0.049359369 -233.44757 0 436200 -233.44757 -233.44757 0.0056827644 0.0026422281 0.015157559 -0.00075149359 -233.44757 0 436300 -233.44757 -233.44757 0.0055682341 0.0063062284 0.0068288712 0.0035696029 -233.44757 0 436400 -233.44757 -233.44757 1.4440609e-06 2.5270611e-06 2.5297685e-06 -7.246469e-07 -233.44757 0 436457 -233.44757 -233.44757 -2.1084616e-06 -4.7389055e-07 -3.7198738e-06 -2.1316206e-06 -233.44757 0 Loop time of 12.2617 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.444446057 -233.447570852 -233.447570852 Force two-norm initial, final = 0.849733 9.47926e-09 Force max component initial, final = 0.747188 8.12435e-09 Final line search alpha, max atom move = 1 8.12435e-09 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.534 | 10.534 | 10.534 | 0.0 | 85.91 Neigh | 0.66575 | 0.66575 | 0.66575 | 0.0 | 5.43 Comm | 0.19106 | 0.19106 | 0.19106 | 0.0 | 1.56 Output | 0.016699 | 0.016699 | 0.016699 | 0.0 | 0.14 Modify | 0.022184 | 0.022184 | 0.022184 | 0.0 | 0.18 Other | | 0.8319 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27605 ave 27605 max 27605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27605 Ave neighs/atom = 237.974 Neighbor list builds = 122 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 : 436457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436457 -233.36257 -233.36257 82.476471 -155.56949 58.181857 344.81704 -233.36257 0 436500 -233.36556 -233.36556 3.909729 4.4416334 2.7306786 4.5568751 -233.36556 0 436600 -233.36569 -233.36569 3.6954482 11.644566 1.2282932 -1.7865142 -233.36569 0 436700 -233.3657 -233.3657 0.052320127 0.13693154 0.29445546 -0.27442661 -233.3657 0 436800 -233.3657 -233.3657 0.011724309 0.029755056 0.015855479 -0.010437609 -233.3657 0 436900 -233.3657 -233.3657 0.00019494843 0.00078986499 -0.0011272303 0.00092221058 -233.3657 0 437000 -233.3657 -233.3657 1.023088e-05 9.9503492e-06 -2.7403859e-07 2.101633e-05 -233.3657 0 437100 -233.3657 -233.3657 1.2532133e-06 2.7716832e-06 4.6279485e-07 5.2516194e-07 -233.3657 0 437200 -233.3657 -233.3657 2.157282e-08 3.9565234e-08 -6.7217142e-08 9.2370367e-08 -233.3657 0 437300 -233.3657 -233.3657 -1.3057128e-08 -1.5344771e-08 -1.9883698e-08 -3.9429133e-09 -233.3657 0 437400 -233.3657 -233.3657 -3.3184725e-10 6.4789517e-10 1.0265679e-10 -1.7460937e-09 -233.3657 0 437498 -233.3657 -233.3657 -3.2048746e-10 1.6794697e-10 2.8615292e-10 -1.4155623e-09 -233.3657 0 Loop time of 14.3482 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.362567376 -233.365695497 -233.365695497 Force two-norm initial, final = 0.855377 3.46958e-12 Force max component initial, final = 0.753193 3.09168e-12 Final line search alpha, max atom move = 1 3.09168e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.547 | 12.547 | 12.547 | 0.0 | 87.44 Neigh | 0.4055 | 0.4055 | 0.4055 | 0.0 | 2.83 Comm | 0.32731 | 0.32731 | 0.32731 | 0.0 | 2.28 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0021343 | 0.0021343 | 0.0021343 | 0.0 | 0.01 Other | | 1.066 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27710 ave 27710 max 27710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27710 Ave neighs/atom = 238.879 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 : 437498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437498 -233.28627 -233.28627 76.776414 -147.11401 52.298568 325.14469 -233.28627 0 437500 -233.28649 -233.28649 26.11056 51.959975 39.302779 -12.931073 -233.28649 0 437600 -233.28897 -233.28897 -2.5427061 -0.5995233 -2.6155915 -4.4130036 -233.28897 0 437700 -233.28899 -233.28899 1.0717649 -0.21767053 0.61290662 2.8200587 -233.28899 0 437800 -233.28899 -233.28899 0.19703708 0.075225029 0.15320022 0.362686 -233.28899 0 437900 -233.28899 -233.28899 -0.0026529725 0.015306509 -0.016368786 -0.00689664 -233.28899 0 437971 -233.28899 -233.28899 0.00015317996 -0.00028794793 7.9773094e-05 0.00066771473 -233.28899 0 Loop time of 6.87583 on 1 procs for 473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.286265318 -233.28899237 -233.28899237 Force two-norm initial, final = 0.806076 4.20112e-06 Force max component initial, final = 0.710389 1.4587e-06 Final line search alpha, max atom move = 1 1.4587e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.705 | 5.705 | 5.705 | 0.0 | 82.97 Neigh | 0.54335 | 0.54335 | 0.54335 | 0.0 | 7.90 Comm | 0.1961 | 0.1961 | 0.1961 | 0.0 | 2.85 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.01 Other | | 0.4302 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27778 ave 27778 max 27778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27778 Ave neighs/atom = 239.466 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437971 -233.21971 -233.21971 71.294466 -124.935 47.199571 291.61883 -233.21971 0 438000 -233.22164 -233.22164 -5.7389679 -3.5963768 -2.1203555 -11.500171 -233.22164 0 438100 -233.22183 -233.22183 0.67064924 4.2535095 0.449125 -2.6906868 -233.22183 0 438200 -233.22184 -233.22184 -0.0040710532 -0.036155058 -0.020238694 0.044180592 -233.22184 0 438300 -233.22184 -233.22184 -0.0044665401 -0.001053825 -0.0062321833 -0.0061136119 -233.22184 0 438400 -233.22184 -233.22184 -4.2008681e-05 -0.00052301912 -0.00089983874 0.0012968318 -233.22184 0 438500 -233.22184 -233.22184 -2.0397519e-06 -2.8081415e-06 -9.8799419e-07 -2.32312e-06 -233.22184 0 438600 -233.22184 -233.22184 6.197875e-09 7.5765068e-08 1.6526099e-08 -7.3697541e-08 -233.22184 0 438690 -233.22184 -233.22184 -1.2988591e-09 -1.8422848e-09 -1.7038289e-09 -3.5046354e-10 -233.22184 0 Loop time of 9.94988 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 = -233.219712541 -233.221835876 -233.221835876 Force two-norm initial, final = 0.716603 6.12152e-12 Force max component initial, final = 0.63728 4.02749e-12 Final line search alpha, max atom move = 1 4.02749e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7386 | 8.7386 | 8.7386 | 0.0 | 87.83 Neigh | 0.29476 | 0.29476 | 0.29476 | 0.0 | 2.96 Comm | 0.23876 | 0.23876 | 0.23876 | 0.0 | 2.40 Output | 0.020606 | 0.020606 | 0.020606 | 0.0 | 0.21 Modify | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 0.01 Other | | 0.6558 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27771 ave 27771 max 27771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27771 Ave neighs/atom = 239.405 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 : 438690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438690 -233.16581 -233.16581 58.883947 -97.26512 37.599084 236.31788 -233.16581 0 438700 -233.16691 -233.16691 -40.378919 -47.332387 -39.834269 -33.970102 -233.16691 0 438800 -233.16721 -233.16721 -1.0359061 -2.090616 -0.91751415 -0.099588232 -233.16721 0 438900 -233.16722 -233.16722 -1.1093309 -1.3102605 -1.3121866 -0.70554546 -233.16722 0 439000 -233.16722 -233.16722 -0.2424717 -0.59422424 -0.041722563 -0.091468299 -233.16722 0 439100 -233.16722 -233.16722 -0.0395601 -0.051604272 -0.066147559 -0.00092846984 -233.16722 0 439200 -233.16722 -233.16722 -0.013768459 -0.039462259 0.0015964856 -0.0034396031 -233.16722 0 439300 -233.16722 -233.16722 0.0002348698 0.00012811589 0.00041438546 0.00016210803 -233.16722 0 439400 -233.16722 -233.16722 9.2254726e-07 7.3038822e-07 -2.6460831e-06 4.6833366e-06 -233.16722 0 439403 -233.16722 -233.16722 5.0462391e-07 4.215852e-07 4.893128e-07 6.0297372e-07 -233.16722 0 Loop time of 9.97414 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.165805953 -233.16721997 -233.16721997 Force two-norm initial, final = 0.577382 8.8046e-08 Force max component initial, final = 0.516536 2.22545e-08 Final line search alpha, max atom move = 0.5 1.11272e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8389 | 8.8389 | 8.8389 | 0.0 | 88.62 Neigh | 0.35707 | 0.35707 | 0.35707 | 0.0 | 3.58 Comm | 0.21958 | 0.21958 | 0.21958 | 0.0 | 2.20 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.001442 | 0.001442 | 0.001442 | 0.0 | 0.01 Other | | 0.5569 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27788 ave 27788 max 27788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27788 Ave neighs/atom = 239.552 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 : 439403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439403 -233.12643 -233.12643 42.3459 -70.261093 25.387211 171.91158 -233.12643 0 439500 -233.12717 -233.12717 -1.0161198 -2.2631837 1.8055429 -2.5907186 -233.12717 0 439600 -233.12718 -233.12718 0.25704389 0.16326957 0.53481173 0.073050355 -233.12718 0 439700 -233.12718 -233.12718 0.012414313 -0.02794368 0.045541287 0.019645333 -233.12718 0 439800 -233.12718 -233.12718 -0.061789311 -0.048478661 -0.075858273 -0.061031 -233.12718 0 439821 -233.12718 -233.12718 0.011152144 0.027956968 -0.027413911 0.032913374 -233.12718 0 Loop time of 5.95956 on 1 procs for 418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.126425037 -233.127178116 -233.127178116 Force two-norm initial, final = 0.419206 0.000115383 Force max component initial, final = 0.375825 7.19509e-05 Final line search alpha, max atom move = 1 7.19509e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0715 | 5.0715 | 5.0715 | 0.0 | 85.10 Neigh | 0.31108 | 0.31108 | 0.31108 | 0.0 | 5.22 Comm | 0.23547 | 0.23547 | 0.23547 | 0.0 | 3.95 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.02131 | 0.02131 | 0.02131 | 0.0 | 0.36 Other | | 0.32 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27796 ave 27796 max 27796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27796 Ave neighs/atom = 239.621 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 : 439821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439821 -233.10272 -233.10272 26.088172 -42.969301 15.298736 105.93508 -233.10272 0 439900 -233.103 -233.103 3.926709 2.5145765 4.9849342 4.2806165 -233.103 0 440000 -233.103 -233.103 0.30381899 0.3811182 0.12143223 0.40890654 -233.103 0 440100 -233.103 -233.103 0.31301406 0.7920261 0.39955141 -0.25253533 -233.103 0 440200 -233.103 -233.103 -1.1301022 -1.1781969 -1.4468075 -0.76530225 -233.103 0 440300 -233.103 -233.103 0.040907379 -0.097939208 0.2137316 0.0069297439 -233.103 0 440400 -233.103 -233.103 -0.0020320768 -0.0018535811 -0.0024162599 -0.0018263894 -233.103 0 440500 -233.103 -233.103 -5.4066001e-07 -4.6514872e-05 4.0118533e-05 4.7743598e-06 -233.103 0 440600 -233.103 -233.103 -1.3715301e-08 -1.3243216e-08 -1.2919693e-08 -1.4982993e-08 -233.103 0 440637 -233.103 -233.103 2.950277e-09 -6.0712639e-09 2.4673299e-09 1.2454765e-08 -233.103 0 Loop time of 11.1547 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 = -233.102715232 -233.102999631 -233.102999631 Force two-norm initial, final = 0.257886 3.49077e-11 Force max component initial, final = 0.23162 2.72309e-11 Final line search alpha, max atom move = 1 2.72309e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.03 | 10.03 | 10.03 | 0.0 | 89.91 Neigh | 0.18831 | 0.18831 | 0.18831 | 0.0 | 1.69 Comm | 0.23057 | 0.23057 | 0.23057 | 0.0 | 2.07 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0016339 | 0.0016339 | 0.0016339 | 0.0 | 0.01 Other | | 0.7042 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27824 ave 27824 max 27824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27824 Ave neighs/atom = 239.862 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 : 440637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440637 -233.09525 -233.09525 4.0878776 -18.084298 4.0517394 26.296191 -233.09525 0 440700 -233.09528 -233.09528 -0.6175935 1.4840866 -1.2341072 -2.1027599 -233.09528 0 440800 -233.09529 -233.09529 -0.15191978 0.14814663 -0.35094811 -0.25295787 -233.09529 0 440900 -233.09529 -233.09529 -0.01111817 -0.0048442813 -0.05782764 0.029317411 -233.09529 0 441000 -233.09529 -233.09529 -0.10541364 -0.13809904 -0.076416255 -0.10172562 -233.09529 0 441100 -233.09529 -233.09529 0.0021267925 0.0019727969 0.0023872733 0.0020203072 -233.09529 0 441200 -233.09529 -233.09529 -0.0041291072 -0.0078309559 -0.0029286723 -0.0016276934 -233.09529 0 441300 -233.09529 -233.09529 0.00055470857 0.00046315355 0.0012693298 -6.8357697e-05 -233.09529 0 441400 -233.09529 -233.09529 2.3517499e-05 9.087581e-05 7.8867727e-05 -9.9191038e-05 -233.09529 0 441500 -233.09529 -233.09529 2.1093388e-08 7.6136689e-10 -1.0803161e-08 7.3321958e-08 -233.09529 0 441536 -233.09529 -233.09529 -8.7193696e-09 -1.2481026e-08 -3.5232431e-09 -1.0153839e-08 -233.09529 0 Loop time of 12.1544 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.095248724 -233.095285755 -233.095285755 Force two-norm initial, final = 0.0729692 3.66015e-11 Force max component initial, final = 0.0574995 2.72923e-11 Final line search alpha, max atom move = 1 2.72923e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.952 | 10.952 | 10.952 | 0.0 | 90.10 Neigh | 0.072307 | 0.072307 | 0.072307 | 0.0 | 0.59 Comm | 0.30213 | 0.30213 | 0.30213 | 0.0 | 2.49 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.00 Modify | 0.022267 | 0.022267 | 0.022267 | 0.0 | 0.18 Other | | 0.8058 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27847 ave 27847 max 27847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27847 Ave neighs/atom = 240.06 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 : 441536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441536 -233.1043 -233.1043 -9.5189807 16.982555 -6.5687602 -38.970737 -233.1043 0 441600 -233.10435 -233.10435 0.11777619 -0.22958727 0.29125628 0.29165956 -233.10435 0 441700 -233.10435 -233.10435 0.93212649 1.31876 1.285384 0.1922355 -233.10435 0 441800 -233.10435 -233.10435 -0.42017179 -0.18212197 -0.56515057 -0.51324283 -233.10435 0 441900 -233.10435 -233.10435 -0.011492674 0.016919951 -0.017806804 -0.033591169 -233.10435 0 442000 -233.10435 -233.10435 -0.0029257689 0.0042280946 0.0018102451 -0.014815646 -233.10435 0 442100 -233.10435 -233.10435 -0.0030897531 -0.002244786 -0.0019854589 -0.0050390144 -233.10435 0 442200 -233.10435 -233.10435 -0.0001280387 -0.00014528763 -9.6589525e-05 -0.00014223893 -233.10435 0 442300 -233.10435 -233.10435 2.3516186e-07 6.8377156e-07 1.611535e-07 -1.3943946e-07 -233.10435 0 442400 -233.10435 -233.10435 -3.2545807e-09 2.5573616e-08 3.0971526e-08 -6.6308885e-08 -233.10435 0 442500 -233.10435 -233.10435 7.8727266e-09 2.8473968e-08 -1.0668889e-09 -3.7888991e-09 -233.10435 0 442527 -233.10435 -233.10435 -3.7241017e-09 6.3116163e-10 -5.4078559e-09 -6.3956106e-09 -233.10435 0 Loop time of 13.4678 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.104303575 -233.104350441 -233.104350441 Force two-norm initial, final = 0.0965571 2.41075e-11 Force max component initial, final = 0.0852154 1.39851e-11 Final line search alpha, max atom move = 1 1.39851e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.803 | 11.803 | 11.803 | 0.0 | 87.64 Neigh | 0.17282 | 0.17282 | 0.17282 | 0.0 | 1.28 Comm | 0.30894 | 0.30894 | 0.30894 | 0.0 | 2.29 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0020382 | 0.0020382 | 0.0020382 | 0.0 | 0.02 Other | | 1.181 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27827 ave 27827 max 27827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27827 Ave neighs/atom = 239.888 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 : 442527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442527 -233.1297 -233.1297 -22.68078 50.231622 -12.34618 -105.92778 -233.1297 0 442600 -233.12999 -233.12999 -4.0648622 -7.9581699 -4.2738432 0.037426527 -233.12999 0 442700 -233.13 -233.13 0.12830242 0.78269236 -0.71755506 0.31976995 -233.13 0 442800 -233.13 -233.13 -0.14434749 -0.44470381 0.092765685 -0.081104337 -233.13 0 442900 -233.13 -233.13 0.014296464 0.09305751 -0.05631007 0.0061419513 -233.13 0 443000 -233.13 -233.13 -0.0030594197 -0.089863226 0.014701254 0.065983713 -233.13 0 443100 -233.13 -233.13 0.01197668 0.02593908 0.013124507 -0.0031335477 -233.13 0 443200 -233.13 -233.13 -0.020500783 -0.0094768778 -0.019281835 -0.032743637 -233.13 0 443300 -233.13 -233.13 -0.0024177889 -0.0033786619 -0.0044587686 0.00058406363 -233.13 0 443400 -233.13 -233.13 -2.5788965e-07 3.9963795e-06 -6.0949883e-06 1.3249398e-06 -233.13 0 443500 -233.13 -233.13 -7.4807162e-10 -1.7400944e-08 -7.4821357e-08 8.9978086e-08 -233.13 0 443517 -233.13 -233.13 2.4209716e-09 -1.5290075e-09 -2.5679921e-09 1.1359914e-08 -233.13 0 Loop time of 13.6041 on 1 procs for 990 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.129701179 -233.129999906 -233.129999906 Force two-norm initial, final = 0.263541 4.62467e-11 Force max component initial, final = 0.23162 2.48403e-11 Final line search alpha, max atom move = 1 2.48403e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.939 | 11.939 | 11.939 | 0.0 | 87.76 Neigh | 0.24175 | 0.24175 | 0.24175 | 0.0 | 1.78 Comm | 0.3351 | 0.3351 | 0.3351 | 0.0 | 2.46 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0019879 | 0.0019879 | 0.0019879 | 0.0 | 0.01 Other | | 1.086 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27825 ave 27825 max 27825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27825 Ave neighs/atom = 239.871 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 : 443517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443517 -233.1707 -233.1707 -41.539725 73.791865 -24.545082 -173.86596 -233.1707 0 443600 -233.17148 -233.17148 1.8367125 1.3668494 3.1654151 0.97787307 -233.17148 0 443700 -233.17148 -233.17148 0.26718391 -0.41197386 0.2160425 0.99748309 -233.17148 0 443800 -233.17148 -233.17148 -0.33447928 -0.14894921 0.019670864 -0.87415951 -233.17148 0 443900 -233.17148 -233.17148 -0.11443789 -0.22371894 0.093240105 -0.21283483 -233.17148 0 444000 -233.17148 -233.17148 -0.25955909 -0.24527135 -0.26507398 -0.26833194 -233.17148 0 444100 -233.17148 -233.17148 -0.010026416 0.053305043 -0.15408503 0.070700743 -233.17148 0 444200 -233.17148 -233.17148 0.067978828 0.0025368665 0.021991716 0.1794079 -233.17148 0 444300 -233.17148 -233.17148 0.00025217138 0.0078806653 0.0092893199 -0.016413471 -233.17148 0 444400 -233.17148 -233.17148 -6.7243254e-06 0.00028132077 0.00015073523 -0.00045222898 -233.17148 0 444500 -233.17148 -233.17148 2.4764455e-07 3.1713112e-05 -1.835286e-05 -1.2617318e-05 -233.17148 0 444600 -233.17148 -233.17148 -1.1854126e-05 -1.1832485e-05 -1.1757923e-05 -1.197197e-05 -233.17148 0 444700 -233.17148 -233.17148 -1.1685208e-08 9.2771087e-09 -2.6242793e-08 -1.8089938e-08 -233.17148 0 444800 -233.17148 -233.17148 1.5068773e-09 3.7127623e-09 -1.5528259e-09 2.3606954e-09 -233.17148 0 444839 -233.17148 -233.17148 5.4005187e-09 7.5595766e-09 4.0792354e-09 4.562744e-09 -233.17148 0 Loop time of 18.1202 on 1 procs for 1322 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.170697117 -233.17148232 -233.17148232 Force two-norm initial, final = 0.425605 2.18371e-11 Force max component initial, final = 0.380145 1.65248e-11 Final line search alpha, max atom move = 1 1.65248e-11 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.152 | 16.152 | 16.152 | 0.0 | 89.14 Neigh | 0.28175 | 0.28175 | 0.28175 | 0.0 | 1.55 Comm | 0.40668 | 0.40668 | 0.40668 | 0.0 | 2.24 Output | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.00 Modify | 0.018991 | 0.018991 | 0.018991 | 0.0 | 0.10 Other | | 1.261 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27830 ave 27830 max 27830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27830 Ave neighs/atom = 239.914 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 : 444839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444839 -233.22598 -233.22598 -55.055597 96.940894 -35.279158 -226.82853 -233.22598 0 444900 -233.22735 -233.22735 -1.7958616 -2.9497719 -0.88722604 -1.5505869 -233.22735 0 445000 -233.22737 -233.22737 0.044861051 0.23854179 0.01838454 -0.12234318 -233.22737 0 445100 -233.22738 -233.22738 0.13150537 0.36453049 0.0090061204 0.020979517 -233.22738 0 445200 -233.22738 -233.22738 -0.33708967 -0.75356114 -0.31422979 0.056521927 -233.22738 0 445300 -233.22738 -233.22738 0.00037085095 -0.001424613 0.0032178924 -0.00068072665 -233.22738 0 445400 -233.22738 -233.22738 -0.00010707396 -0.00015992521 -3.8093873e-05 -0.00012320278 -233.22738 0 445500 -233.22738 -233.22738 -5.3661162e-06 -4.4991476e-06 -1.0755105e-05 -8.4409564e-07 -233.22738 0 445600 -233.22738 -233.22738 2.0431174e-08 4.1962177e-08 4.787878e-09 1.4543469e-08 -233.22738 0 445674 -233.22738 -233.22738 -2.1419338e-09 -3.7093019e-09 -1.8443191e-09 -8.7218052e-10 -233.22738 0 Loop time of 11.5839 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.22597817 -233.227375395 -233.227375395 Force two-norm initial, final = 0.557229 1.44602e-11 Force max component initial, final = 0.49588 8.10664e-12 Final line search alpha, max atom move = 1 8.10664e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.293 | 10.293 | 10.293 | 0.0 | 88.86 Neigh | 0.33911 | 0.33911 | 0.33911 | 0.0 | 2.93 Comm | 0.2665 | 0.2665 | 0.2665 | 0.0 | 2.30 Output | 0.020763 | 0.020763 | 0.020763 | 0.0 | 0.18 Modify | 0.0016546 | 0.0016546 | 0.0016546 | 0.0 | 0.01 Other | | 0.6629 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27832 ave 27832 max 27832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27832 Ave neighs/atom = 239.931 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445674 -233.29356 -233.29356 -71.295138 119.90126 -46.33903 -287.44765 -233.29356 0 445700 -233.29547 -233.29547 -5.5613267 -5.2241768 -4.1253006 -7.3345028 -233.29547 0 445800 -233.29568 -233.29568 -2.4741276 -2.0278244 -3.4375046 -1.9570537 -233.29568 0 445900 -233.2957 -233.2957 0.43294279 -0.64548199 0.42145797 1.5228524 -233.2957 0 446000 -233.2957 -233.2957 -0.53490379 -0.40131536 -0.32555984 -0.87783616 -233.2957 0 446100 -233.2957 -233.2957 0.013551281 0.031359224 0.027991459 -0.01869684 -233.2957 0 446200 -233.2957 -233.2957 -0.006259853 -0.043871094 0.0022899832 0.022801552 -233.2957 0 446300 -233.2957 -233.2957 -0.0017445548 0.016506971 -0.012494707 -0.0092459282 -233.2957 0 446400 -233.2957 -233.2957 -0.002295988 -0.003449044 -0.00099206294 -0.0024468571 -233.2957 0 446500 -233.2957 -233.2957 -7.8363875e-06 0.00035152965 -0.00042087213 4.5833323e-05 -233.2957 0 446600 -233.2957 -233.2957 2.0828291e-08 1.5972977e-06 -2.2956991e-06 7.6088622e-07 -233.2957 0 446700 -233.2957 -233.2957 3.1896357e-08 2.934929e-08 2.7305391e-08 3.9034391e-08 -233.2957 0 446800 -233.2957 -233.2957 2.730342e-10 1.4679521e-09 5.249334e-10 -1.1737829e-09 -233.2957 0 446826 -233.2957 -233.2957 -3.7144443e-09 -3.5453468e-09 5.2554673e-09 -1.2853453e-08 -233.2957 0 Loop time of 15.9871 on 1 procs for 1152 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.293560687 -233.295698788 -233.295698788 Force two-norm initial, final = 0.702842 3.17081e-11 Force max component initial, final = 0.628295 2.80971e-11 Final line search alpha, max atom move = 1 2.80971e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.163 | 14.163 | 14.163 | 0.0 | 88.59 Neigh | 0.42762 | 0.42762 | 0.42762 | 0.0 | 2.67 Comm | 0.43637 | 0.43637 | 0.43637 | 0.0 | 2.73 Output | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.00 Modify | 0.022809 | 0.022809 | 0.022809 | 0.0 | 0.14 Other | | 0.9373 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27852 ave 27852 max 27852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27852 Ave neighs/atom = 240.103 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 : 446826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446826 -233.37056 -233.37056 -78.062175 132.97158 -51.270147 -315.88796 -233.37056 0 446900 -233.37319 -233.37319 -2.6531245 -9.1060453 -10.13865 11.285322 -233.37319 0 447000 -233.37326 -233.37326 -0.058581592 -0.017833281 -0.25261589 0.094704398 -233.37326 0 447100 -233.37326 -233.37326 -0.034877345 -0.060677088 -0.050488811 0.0065338629 -233.37326 0 447200 -233.37326 -233.37326 -0.18870761 -0.18033786 -0.34238235 -0.043402624 -233.37326 0 447300 -233.37326 -233.37326 0.013717659 -0.12841396 0.10032178 0.069245155 -233.37326 0 447400 -233.37326 -233.37326 0.00063503965 0.0023660631 0.00078726944 -0.0012482136 -233.37326 0 447500 -233.37326 -233.37326 6.0598196e-05 -0.00032910644 0.00018142634 0.0003294747 -233.37326 0 447600 -233.37326 -233.37326 -3.5313633e-08 -4.261106e-08 -3.815678e-08 -2.517306e-08 -233.37326 0 447700 -233.37326 -233.37326 3.2386641e-09 2.0644469e-08 -3.6271638e-09 -7.301313e-09 -233.37326 0 447751 -233.37326 -233.37326 -1.3372341e-09 -1.7257929e-10 -2.5927261e-09 -1.2463969e-09 -233.37326 0 Loop time of 13.0507 on 1 procs for 925 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.370562374 -233.373263158 -233.373263158 Force two-norm initial, final = 0.774095 8.27512e-12 Force max component initial, final = 0.690311 5.66516e-12 Final line search alpha, max atom move = 1 5.66516e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.291 | 11.291 | 11.291 | 0.0 | 86.51 Neigh | 0.58681 | 0.58681 | 0.58681 | 0.0 | 4.50 Comm | 0.3399 | 0.3399 | 0.3399 | 0.0 | 2.60 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.00 Modify | 0.0018766 | 0.0018766 | 0.0018766 | 0.0 | 0.01 Other | | 0.831 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27704 ave 27704 max 27704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27704 Ave neighs/atom = 238.828 Neighbor list builds = 115 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 : 447751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447751 -233.45255 -233.45255 -82.726578 141.57204 -56.491327 -333.26045 -233.45255 0 447800 -233.45551 -233.45551 6.5963391 7.6933231 -4.0515176 16.147212 -233.45551 0 447900 -233.45559 -233.45559 0.8407524 1.0737173 1.4946523 -0.046112424 -233.45559 0 448000 -233.45559 -233.45559 0.15895755 0.66192744 -0.50092431 0.31586953 -233.45559 0 448100 -233.45559 -233.45559 0.15784612 -0.035221804 0.39873071 0.11002946 -233.45559 0 448200 -233.45559 -233.45559 -0.0075555512 -0.0057565867 0.010422491 -0.027332558 -233.45559 0 448300 -233.45559 -233.45559 -0.0098010298 -0.0093688964 -0.037059422 0.017025229 -233.45559 0 448400 -233.45559 -233.45559 -0.00050780148 0.0010513494 -0.00027588297 -0.0022988709 -233.45559 0 448500 -233.45559 -233.45559 -5.1508291e-06 -6.8646067e-06 -6.8107144e-06 -1.7771662e-06 -233.45559 0 448580 -233.45559 -233.45559 -2.4494015e-10 -1.3602106e-09 -5.4119042e-10 1.1665805e-09 -233.45559 0 Loop time of 11.5867 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 = -233.45254749 -233.455591515 -233.455591515 Force two-norm initial, final = 0.81836 8.10958e-12 Force max component initial, final = 0.728103 2.97034e-12 Final line search alpha, max atom move = 1 2.97034e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9321 | 9.9321 | 9.9321 | 0.0 | 85.72 Neigh | 0.42144 | 0.42144 | 0.42144 | 0.0 | 3.64 Comm | 0.35253 | 0.35253 | 0.35253 | 0.0 | 3.04 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.01801 | 0.01801 | 0.01801 | 0.0 | 0.16 Other | | 0.8624 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27691 ave 27691 max 27691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27691 Ave neighs/atom = 238.716 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 : 448580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448580 -233.53373 -233.53373 -79.800541 142.4032 -58.649773 -323.15505 -233.53373 0 448600 -233.5363 -233.5363 -49.718372 -18.435855 -97.718043 -33.001217 -233.5363 0 448700 -233.53663 -233.53663 -1.3113826 1.4369025 -5.3227551 -0.048295077 -233.53663 0 448800 -233.53667 -233.53667 -1.1002169 0.43583317 -3.4699805 -0.26650325 -233.53667 0 448900 -233.53668 -233.53668 -0.60559922 -0.36840224 -0.86020026 -0.58819516 -233.53668 0 449000 -233.53668 -233.53668 -0.23263849 -0.15570721 -0.41615175 -0.1260565 -233.53668 0 449100 -233.53668 -233.53668 -0.020174369 0.15959097 -0.15152429 -0.068589791 -233.53668 0 449200 -233.53668 -233.53668 0.0091377071 -0.012823004 0.11738023 -0.077144109 -233.53668 0 449300 -233.53668 -233.53668 -0.0022662892 0.0061554832 0.014251462 -0.027205813 -233.53668 0 449400 -233.53668 -233.53668 -5.8457657e-05 -0.0011664186 0.0014473142 -0.00045626857 -233.53668 0 449500 -233.53668 -233.53668 -2.5606394e-05 -1.4359738e-05 -2.5902079e-05 -3.6557365e-05 -233.53668 0 449600 -233.53668 -233.53668 -4.6545312e-08 -3.627232e-07 3.6541984e-07 -1.4233259e-07 -233.53668 0 449700 -233.53668 -233.53668 -3.3295228e-09 -1.3258129e-09 -7.5737532e-09 -1.0890022e-09 -233.53668 0 449793 -233.53668 -233.53668 1.1836977e-09 1.5633258e-09 1.7622455e-09 2.2552189e-10 -233.53668 0 Loop time of 17.0758 on 1 procs for 1213 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.533728218 -233.536677149 -233.536677149 Force two-norm initial, final = 0.79947 6.43225e-12 Force max component initial, final = 0.705855 3.84885e-12 Final line search alpha, max atom move = 1 3.84885e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.788 | 14.788 | 14.788 | 0.0 | 86.60 Neigh | 0.73246 | 0.73246 | 0.73246 | 0.0 | 4.29 Comm | 0.35251 | 0.35251 | 0.35251 | 0.0 | 2.06 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.0024967 | 0.0024967 | 0.0024967 | 0.0 | 0.01 Other | | 1.2 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27675 ave 27675 max 27675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27675 Ave neighs/atom = 238.578 Neighbor list builds = 130 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 : 449793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449793 -233.60692 -233.60692 -68.396337 134.25071 -57.483932 -281.95579 -233.60692 0 449800 -233.6085 -233.6085 13.187792 8.1129061 7.8177448 23.632726 -233.6085 0 449900 -233.60924 -233.60924 8.8698127 21.581555 1.0706695 3.9572141 -233.60924 0 450000 -233.60927 -233.60927 0.5354044 0.43292307 0.44298133 0.7303088 -233.60927 0 450100 -233.60927 -233.60927 -0.46883605 -0.034459801 -0.60202391 -0.77002443 -233.60927 0 450200 -233.60928 -233.60928 0.08205333 0.12637299 0.079372365 0.04041464 -233.60928 0 450300 -233.60928 -233.60928 0.10389016 -0.053182944 0.20474578 0.16010766 -233.60928 0 450400 -233.60928 -233.60928 0.016745653 0.05919364 0.0086712349 -0.017627915 -233.60928 0 450500 -233.60928 -233.60928 -0.0018136255 -0.00061953488 -0.0026143553 -0.0022069863 -233.60928 0 450545 -233.60928 -233.60928 0.00032168618 0.00065766208 -0.00021149028 0.00051888675 -233.60928 0 Loop time of 10.8032 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 = -233.606919985 -233.609275328 -233.609275328 Force two-norm initial, final = 0.709308 2.50984e-06 Force max component initial, final = 0.615726 1.43553e-06 Final line search alpha, max atom move = 1 1.43553e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1747 | 9.1747 | 9.1747 | 0.0 | 84.93 Neigh | 0.64762 | 0.64762 | 0.64762 | 0.0 | 5.99 Comm | 0.22975 | 0.22975 | 0.22975 | 0.0 | 2.13 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0015304 | 0.0015304 | 0.0015304 | 0.0 | 0.01 Other | | 0.7493 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450545 -233.66393 -233.66393 -54.647123 110.45195 -52.369496 -222.02383 -233.66393 0 450600 -233.66531 -233.66531 8.2521697 13.855404 8.1677755 2.7333295 -233.66531 0 450700 -233.66537 -233.66537 2.4492214 1.7723375 4.165018 1.4103088 -233.66537 0 450800 -233.66538 -233.66538 0.13661123 0.13048906 0.088524587 0.19082003 -233.66538 0 450900 -233.66538 -233.66538 0.048058412 0.046905797 0.043986753 0.053282687 -233.66538 0 451000 -233.66538 -233.66538 -0.001032396 -0.0099578439 -0.0076032451 0.014463901 -233.66538 0 451057 -233.66538 -233.66538 2.3240779e-05 0.0002060167 -0.00014609133 9.7969672e-06 -233.66538 0 Loop time of 7.95114 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 = -233.663927012 -233.665383861 -233.665383861 Force two-norm initial, final = 0.565565 6.87198e-07 Force max component initial, final = 0.484756 4.49638e-07 Final line search alpha, max atom move = 1 4.49638e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3421 | 6.3421 | 6.3421 | 0.0 | 79.76 Neigh | 0.94559 | 0.94559 | 0.94559 | 0.0 | 11.89 Comm | 0.25761 | 0.25761 | 0.25761 | 0.0 | 3.24 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.01 Other | | 0.4046 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 180 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451057 -233.69699 -233.69699 -28.643534 79.517222 -42.90399 -122.54383 -233.69699 0 451100 -233.69746 -233.69746 -1.7619035 -1.3968963 -7.2388293 3.350015 -233.69746 0 451200 -233.69748 -233.69748 -1.1449907 0.6173521 -1.8283013 -2.2240228 -233.69748 0 451300 -233.69748 -233.69748 -0.38598673 -0.58590666 -0.67283266 0.10077913 -233.69748 0 451400 -233.69748 -233.69748 -0.19166563 0.065727883 -0.19420502 -0.44651974 -233.69748 0 451500 -233.69748 -233.69748 -0.02057428 0.16247089 -0.13481199 -0.089381741 -233.69748 0 451600 -233.69748 -233.69748 0.0093008032 -0.0025491143 0.05712257 -0.026671046 -233.69748 0 451700 -233.69748 -233.69748 0.015620056 -0.067100102 0.035374801 0.07858547 -233.69748 0 451800 -233.69748 -233.69748 0.0012180509 0.0011778751 0.00099232228 0.0014839551 -233.69748 0 451815 -233.69748 -233.69748 -0.0001570418 0.00012931823 -0.0004032422 -0.00019720142 -233.69748 0 Loop time of 10.5158 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.696987259 -233.697484951 -233.697484951 Force two-norm initial, final = 0.339441 2.86487e-06 Force max component initial, final = 0.267517 8.8031e-07 Final line search alpha, max atom move = 1 8.8031e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1775 | 9.1775 | 9.1775 | 0.0 | 87.27 Neigh | 0.29392 | 0.29392 | 0.29392 | 0.0 | 2.80 Comm | 0.40119 | 0.40119 | 0.40119 | 0.0 | 3.82 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.00 Modify | 0.0014958 | 0.0014958 | 0.0014958 | 0.0 | 0.01 Other | | 0.6414 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27692 ave 27692 max 27692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27692 Ave neighs/atom = 238.724 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 : 451815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451815 -233.70043 -233.70043 -6.111953 33.54084 -35.28497 -16.59173 -233.70043 0 451900 -233.70047 -233.70047 -0.39237778 -0.64939007 -0.15568211 -0.37206115 -233.70047 0 452000 -233.70047 -233.70047 0.12738178 -0.59518563 1.5537895 -0.57645849 -233.70047 0 452100 -233.70047 -233.70047 0.058353474 0.088143368 0.14438485 -0.057467799 -233.70047 0 452200 -233.70047 -233.70047 4.6158856e-05 0.00029178071 0.0041048007 -0.0042581049 -233.70047 0 452300 -233.70047 -233.70047 -5.748547e-09 -4.2263079e-08 -5.080199e-08 7.5819428e-08 -233.70047 0 452400 -233.70047 -233.70047 -1.5837943e-08 4.5855723e-08 -9.1578249e-08 -1.7913031e-09 -233.70047 0 452447 -233.70047 -233.70047 -1.0476163e-09 -1.0783684e-09 -1.5010351e-09 -5.6344538e-10 -233.70047 0 Loop time of 8.60574 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.700432547 -233.700474238 -233.700474238 Force two-norm initial, final = 0.11391 5.28194e-12 Force max component initial, final = 0.0770225 3.27672e-12 Final line search alpha, max atom move = 1 3.27672e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7046 | 7.7046 | 7.7046 | 0.0 | 89.53 Neigh | 0.13643 | 0.13643 | 0.13643 | 0.0 | 1.59 Comm | 0.25599 | 0.25599 | 0.25599 | 0.0 | 2.97 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.01 Other | | 0.5072 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27694 ave 27694 max 27694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27694 Ave neighs/atom = 238.741 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452447 -233.67253 -233.67253 24.495472 -12.874117 -20.611781 106.97231 -233.67253 0 452500 -233.67288 -233.67288 8.1938534 16.378168 1.5921343 6.611258 -233.67288 0 452600 -233.6729 -233.6729 -0.55358474 1.2220487 -0.96263809 -1.9201649 -233.6729 0 452700 -233.6729 -233.6729 -0.036068642 -0.072794428 -0.010453788 -0.02495771 -233.6729 0 452800 -233.6729 -233.6729 0.26810135 0.24730271 -0.15188594 0.70888729 -233.6729 0 452900 -233.6729 -233.6729 -0.00429226 -0.0062650542 -0.0045293522 -0.0020823735 -233.6729 0 453000 -233.6729 -233.6729 -0.00024218151 -0.0011016861 -0.00076271278 0.0011378544 -233.6729 0 453060 -233.6729 -233.6729 0.00015672566 0.00017196736 0.00025447791 4.3731716e-05 -233.6729 0 Loop time of 8.51308 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.672533071 -233.672896969 -233.672896969 Force two-norm initial, final = 0.247046 7.20337e-07 Force max component initial, final = 0.233503 5.55528e-07 Final line search alpha, max atom move = 1 5.55528e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6634 | 7.6634 | 7.6634 | 0.0 | 90.02 Neigh | 0.17909 | 0.17909 | 0.17909 | 0.0 | 2.10 Comm | 0.13497 | 0.13497 | 0.13497 | 0.0 | 1.59 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.001322 | 0.001322 | 0.001322 | 0.0 | 0.02 Other | | 0.534 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27688 ave 27688 max 27688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27688 Ave neighs/atom = 238.69 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453060 -233.61619 -233.61619 54.822875 -59.676643 -0.86611537 225.01138 -233.61619 0 453100 -233.61754 -233.61754 6.5322368 1.4171892 24.113425 -5.9339038 -233.61754 0 453200 -233.61761 -233.61761 -0.56123226 -1.5643549 0.099096082 -0.218438 -233.61761 0 453300 -233.61761 -233.61761 -0.31616371 -0.26490643 -0.29437976 -0.38920492 -233.61761 0 453400 -233.61761 -233.61761 -0.39138352 -0.48279699 -0.31353279 -0.37782079 -233.61761 0 453500 -233.61761 -233.61761 0.033567082 0.014851088 0.034237551 0.051612607 -233.61761 0 453600 -233.61761 -233.61761 -0.0032137148 -0.0027898635 -0.014229903 0.0073786225 -233.61761 0 453700 -233.61761 -233.61761 -0.0014183507 -0.003517895 0.0038329211 -0.0045700781 -233.61761 0 453800 -233.61761 -233.61761 7.198664e-07 6.0660663e-06 6.719054e-06 -1.0625521e-05 -233.61761 0 453900 -233.61761 -233.61761 -2.8305573e-09 -5.9915243e-09 -6.849887e-09 4.3497393e-09 -233.61761 0 453990 -233.61761 -233.61761 8.1099876e-10 2.3226245e-09 -1.9265376e-10 3.0302555e-10 -233.61761 0 Loop time of 12.8324 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.616189025 -233.617609385 -233.617609385 Force two-norm initial, final = 0.52218 6.4888e-12 Force max component initial, final = 0.491194 5.07165e-12 Final line search alpha, max atom move = 1 5.07165e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.447 | 11.447 | 11.447 | 0.0 | 89.21 Neigh | 0.35709 | 0.35709 | 0.35709 | 0.0 | 2.78 Comm | 0.31235 | 0.31235 | 0.31235 | 0.0 | 2.43 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0019348 | 0.0019348 | 0.0019348 | 0.0 | 0.02 Other | | 0.7134 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 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 : 453990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453990 -233.53805 -233.53805 75.3695 -98.684729 10.84461 313.94862 -233.53805 0 454000 -233.54017 -233.54017 -23.603068 4.0694417 -51.091534 -23.787111 -233.54017 0 454100 -233.54075 -233.54075 -1.7040454 2.6661386 -7.4769897 -0.30128522 -233.54075 0 454200 -233.54076 -233.54076 0.11058732 0.48963075 0.042641077 -0.20050987 -233.54076 0 454300 -233.54076 -233.54076 -0.0096241788 -0.01496818 -0.018528447 0.0046240915 -233.54076 0 454400 -233.54076 -233.54076 0.0011357463 0.0022886355 -0.00099922955 0.0021178329 -233.54076 0 454500 -233.54076 -233.54076 3.1353107e-05 2.8311241e-05 2.8968171e-05 3.677991e-05 -233.54076 0 454574 -233.54076 -233.54076 1.1880086e-06 1.0176033e-07 5.8183363e-08 3.4040821e-06 -233.54076 0 Loop time of 8.28567 on 1 procs for 584 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.538046501 -233.540758616 -233.540758616 Force two-norm initial, final = 0.738272 7.46392e-09 Force max component initial, final = 0.68544 7.43107e-09 Final line search alpha, max atom move = 1 7.43107e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2258 | 7.2258 | 7.2258 | 0.0 | 87.21 Neigh | 0.40702 | 0.40702 | 0.40702 | 0.0 | 4.91 Comm | 0.21676 | 0.21676 | 0.21676 | 0.0 | 2.62 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0012534 | 0.0012534 | 0.0012534 | 0.0 | 0.02 Other | | 0.4346 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454574 -233.44649 -233.44649 94.250402 -125.31094 24.139044 383.9231 -233.44649 0 454600 -233.44987 -233.44987 0.72822625 1.7442753 4.0362377 -3.5958343 -233.44987 0 454700 -233.4503 -233.4503 -0.32385507 -0.4660961 1.468334 -1.9738031 -233.4503 0 454800 -233.45032 -233.45032 0.5755538 0.41896034 0.86956054 0.43814052 -233.45032 0 454900 -233.45032 -233.45032 0.1469949 -0.43439179 0.44908844 0.42628805 -233.45032 0 455000 -233.45032 -233.45032 -0.24649293 0.33972412 -0.31751847 -0.76168444 -233.45032 0 455100 -233.45032 -233.45032 -0.0062242787 -0.015423742 -0.00071408198 -0.0025350125 -233.45032 0 455200 -233.45032 -233.45032 0.00023959222 0.00097874892 0.0011881589 -0.0014481312 -233.45032 0 455300 -233.45032 -233.45032 -0.0036795532 -0.001102504 0.0044824292 -0.014418585 -233.45032 0 455400 -233.45032 -233.45032 -0.00064752253 -0.0077387181 -0.0065953334 0.012391484 -233.45032 0 455500 -233.45032 -233.45032 0.0057031498 0.0074491105 0.0070630141 0.0025973248 -233.45032 0 455600 -233.45032 -233.45032 -0.0036740681 -0.0046536312 -0.0054917884 -0.00087678458 -233.45032 0 455700 -233.45032 -233.45032 4.8157649e-05 4.8337087e-05 4.7129351e-05 4.9006508e-05 -233.45032 0 455762 -233.45032 -233.45032 -2.9131754e-06 -5.4809942e-06 -1.5502061e-06 -1.7083258e-06 -233.45032 0 Loop time of 16.7092 on 1 procs for 1188 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 = -233.44648634 -233.450316966 -233.450316966 Force two-norm initial, final = 0.905921 1.30051e-08 Force max component initial, final = 0.838384 1.19749e-08 Final line search alpha, max atom move = 1 1.19749e-08 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.161 | 14.161 | 14.161 | 0.0 | 84.75 Neigh | 0.80978 | 0.80978 | 0.80978 | 0.0 | 4.85 Comm | 0.45287 | 0.45287 | 0.45287 | 0.0 | 2.71 Output | 0.020829 | 0.020829 | 0.020829 | 0.0 | 0.12 Modify | 0.018706 | 0.018706 | 0.018706 | 0.0 | 0.11 Other | | 1.246 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 126 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 : 455762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455762 -233.34988 -233.34988 105.70696 -134.41086 31.251152 420.28058 -233.34988 0 455800 -233.35407 -233.35407 -1.7954407 8.5292869 4.7417109 -18.65732 -233.35407 0 455900 -233.3543 -233.3543 -9.0354966 -5.1526703 -12.732063 -9.2217569 -233.3543 0 456000 -233.35431 -233.35431 0.52955229 0.16272884 0.4313187 0.99460932 -233.35431 0 456100 -233.35431 -233.35431 -0.1911734 0.057891218 -0.33988132 -0.29153009 -233.35431 0 456200 -233.35431 -233.35431 0.016328324 0.013761942 0.066294932 -0.031071903 -233.35431 0 456300 -233.35431 -233.35431 0.0011222638 -0.0040577746 0.032166338 -0.024741772 -233.35431 0 456400 -233.35431 -233.35431 0.045985895 0.051212814 0.034021939 0.052722932 -233.35431 0 456500 -233.35431 -233.35431 -0.00036009306 -0.0029995813 0.002451327 -0.0005320249 -233.35431 0 456600 -233.35431 -233.35431 1.1500743e-05 5.3404514e-05 1.4962596e-05 -3.3864882e-05 -233.35431 0 456700 -233.35431 -233.35431 3.2059191e-08 4.5773975e-07 -3.4425582e-07 -1.7306356e-08 -233.35431 0 456800 -233.35431 -233.35431 -3.5490317e-09 -2.1600897e-09 -4.7593488e-09 -3.7276567e-09 -233.35431 0 456850 -233.35431 -233.35431 1.5193779e-09 3.661139e-09 -9.4205663e-10 1.8390513e-09 -233.35431 0 Loop time of 15.3131 on 1 procs for 1088 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.349877501 -233.354306322 -233.354306322 Force two-norm initial, final = 0.989863 9.51407e-12 Force max component initial, final = 0.918009 8.00118e-12 Final line search alpha, max atom move = 1 8.00118e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.307 | 13.307 | 13.307 | 0.0 | 86.90 Neigh | 0.66904 | 0.66904 | 0.66904 | 0.0 | 4.37 Comm | 0.33002 | 0.33002 | 0.33002 | 0.0 | 2.16 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.018588 | 0.018588 | 0.018588 | 0.0 | 0.12 Other | | 0.9879 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 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 : 456850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456850 -233.25531 -233.25531 100.08831 -141.9747 29.52832 412.71131 -233.25531 0 456900 -233.2593 -233.2593 -19.471604 0.76051854 -22.840729 -36.334601 -233.2593 0 457000 -233.25958 -233.25958 0.26347008 0.63323845 0.43731316 -0.28014137 -233.25958 0 457100 -233.25958 -233.25958 0.11590653 0.18656305 0.45611122 -0.29495468 -233.25958 0 457200 -233.25958 -233.25958 0.17962727 0.30414316 -0.064087278 0.29882592 -233.25958 0 457300 -233.25958 -233.25958 0.0030340202 0.0047910163 -0.001010951 0.0053219953 -233.25958 0 457400 -233.25958 -233.25958 0.00041611869 0.0011391233 -0.0040121274 0.0041213601 -233.25958 0 457500 -233.25958 -233.25958 5.3494635e-06 2.5726398e-06 -3.1127632e-06 1.6588514e-05 -233.25958 0 457600 -233.25958 -233.25958 -4.2734985e-09 -4.8490082e-07 5.1866382e-08 4.2021394e-07 -233.25958 0 457700 -233.25958 -233.25958 -1.0514283e-08 -1.9573264e-08 4.9483944e-10 -1.2464424e-08 -233.25958 0 457800 -233.25958 -233.25958 -3.9042042e-09 -1.7514175e-08 5.2865021e-09 5.1506034e-10 -233.25958 0 457823 -233.25958 -233.25958 1.116081e-09 -1.1973618e-09 1.6243566e-09 2.9212482e-09 -233.25958 0 Loop time of 13.6027 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.25530649 -233.259578887 -233.259578887 Force two-norm initial, final = 0.979128 1.17855e-11 Force max component initial, final = 0.901738 6.38188e-12 Final line search alpha, max atom move = 1 6.38188e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.679 | 11.679 | 11.679 | 0.0 | 85.86 Neigh | 0.43769 | 0.43769 | 0.43769 | 0.0 | 3.22 Comm | 0.39015 | 0.39015 | 0.39015 | 0.0 | 2.87 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.0019748 | 0.0019748 | 0.0019748 | 0.0 | 0.01 Other | | 1.093 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27633 ave 27633 max 27633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27633 Ave neighs/atom = 238.216 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457823 -233.16769 -233.16769 91.225378 -138.45871 27.691402 384.44344 -233.16769 0 457900 -233.1713 -233.1713 -3.2365696 -18.303206 -6.7168408 15.310338 -233.1713 0 458000 -233.17138 -233.17138 -0.61560348 -1.1126574 0.93503008 -1.6691831 -233.17138 0 458100 -233.17138 -233.17138 0.45199963 0.65652645 0.078633491 0.62083895 -233.17138 0 458200 -233.17138 -233.17138 -0.047768821 -0.041254704 -0.046884384 -0.055167375 -233.17138 0 458300 -233.17138 -233.17138 -0.0012616393 0.0057595296 -0.0018087402 -0.0077357072 -233.17138 0 458400 -233.17138 -233.17138 -0.00021972324 -0.00023424749 -0.00024598784 -0.0001789344 -233.17138 0 458500 -233.17138 -233.17138 -1.2175074e-08 -1.6620529e-07 1.1163183e-07 1.8048239e-08 -233.17138 0 458600 -233.17138 -233.17138 -7.7331634e-08 -1.1917307e-07 -1.5914893e-07 4.6327096e-08 -233.17138 0 458700 -233.17138 -233.17138 1.3808429e-09 7.0560525e-09 7.6054054e-09 -1.0518929e-08 -233.17138 0 458800 -233.17138 -233.17138 -1.0119814e-09 2.3334043e-11 -1.0369552e-09 -2.022323e-09 -233.17138 0 458811 -233.17138 -233.17138 -4.0602798e-10 4.7809951e-10 1.2560715e-10 -1.8217906e-09 -233.17138 0 Loop time of 13.7752 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.167692423 -233.17138111 -233.17138111 Force two-norm initial, final = 0.916725 5.17062e-12 Force max component initial, final = 0.840215 3.98117e-12 Final line search alpha, max atom move = 1 3.98117e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.824 | 11.824 | 11.824 | 0.0 | 85.84 Neigh | 0.43442 | 0.43442 | 0.43442 | 0.0 | 3.15 Comm | 0.37782 | 0.37782 | 0.37782 | 0.0 | 2.74 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.022438 | 0.022438 | 0.022438 | 0.0 | 0.16 Other | | 1.116 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27759 ave 27759 max 27759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27759 Ave neighs/atom = 239.302 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458811 -233.09079 -233.09079 81.234245 -123.72561 25.405131 342.02322 -233.09079 0 458900 -233.09363 -233.09363 4.1097285 5.0545011 -0.19324721 7.4679315 -233.09363 0 459000 -233.09364 -233.09364 -0.27802914 0.66199422 0.32608251 -1.8221641 -233.09364 0 459100 -233.09365 -233.09365 -1.790815 -4.0322367 -0.94627173 -0.39393669 -233.09365 0 459200 -233.09366 -233.09366 -0.15198532 -0.097310545 -0.15886292 -0.19978249 -233.09366 0 459300 -233.09366 -233.09366 0.042988592 0.032870504 0.070748203 0.025347068 -233.09366 0 459400 -233.09366 -233.09366 -0.011689254 0.0098450134 -0.070224887 0.025312112 -233.09366 0 459428 -233.09366 -233.09366 -0.0075214591 -0.0069009264 0.0011645537 -0.016828005 -233.09366 0 Loop time of 8.69237 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.090790174 -233.093658371 -233.093658371 Force two-norm initial, final = 0.815927 4.84062e-05 Force max component initial, final = 0.747708 3.67852e-05 Final line search alpha, max atom move = 1 3.67852e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4447 | 7.4447 | 7.4447 | 0.0 | 85.65 Neigh | 0.51612 | 0.51612 | 0.51612 | 0.0 | 5.94 Comm | 0.17089 | 0.17089 | 0.17089 | 0.0 | 1.97 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.01 Other | | 0.5592 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27765 ave 27765 max 27765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27765 Ave neighs/atom = 239.353 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 : 459428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459428 -233.02726 -233.02726 68.67137 -100.79922 22.268922 284.5444 -233.02726 0 459500 -233.02921 -233.02921 7.5718091 0.61210678 18.673843 3.429478 -233.02921 0 459600 -233.02924 -233.02924 0.0002860515 -0.71871778 0.49471821 0.22485772 -233.02924 0 459700 -233.02924 -233.02924 0.61106881 0.57385518 0.09884577 1.1605055 -233.02924 0 459800 -233.02924 -233.02924 -0.28130054 -0.15421862 0.26143794 -0.95112094 -233.02924 0 459900 -233.02924 -233.02924 -0.042948315 0.03039908 -0.039977985 -0.11926604 -233.02924 0 460000 -233.02924 -233.02924 -0.018502058 0.013657648 -0.03204259 -0.037121231 -233.02924 0 460100 -233.02924 -233.02924 -0.007611496 -0.0033366257 -0.010414529 -0.0090833334 -233.02924 0 460200 -233.02924 -233.02924 7.3714126e-05 -3.2025798e-05 -0.00023273783 0.00048590601 -233.02924 0 460300 -233.02924 -233.02924 1.6861408e-05 1.4144931e-05 2.0132821e-05 1.6306472e-05 -233.02924 0 460400 -233.02924 -233.02924 3.1043188e-10 -7.62447e-10 1.0762008e-09 6.1754184e-10 -233.02924 0 460469 -233.02924 -233.02924 -1.1986239e-09 2.5932886e-10 -2.5768581e-09 -1.2783423e-09 -233.02924 0 Loop time of 13.9106 on 1 procs for 1041 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 = -233.027264403 -233.029239895 -233.029239895 Force two-norm initial, final = 0.677489 9.11954e-12 Force max component initial, final = 0.622206 5.63556e-12 Final line search alpha, max atom move = 1 5.63556e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.155 | 12.155 | 12.155 | 0.0 | 87.38 Neigh | 0.40044 | 0.40044 | 0.40044 | 0.0 | 2.88 Comm | 0.33538 | 0.33538 | 0.33538 | 0.0 | 2.41 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0021358 | 0.0021358 | 0.0021358 | 0.0 | 0.02 Other | | 1.017 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27746 ave 27746 max 27746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27746 Ave neighs/atom = 239.19 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460469 -232.97874 -232.97874 56.552046 -74.659434 19.412598 224.90297 -232.97874 0 460500 -232.97983 -232.97983 3.9985063 1.3486193 5.5039585 5.1429412 -232.97983 0 460600 -232.97993 -232.97993 -3.4006541 -2.7776831 -5.1855033 -2.2387758 -232.97993 0 460700 -232.97993 -232.97993 0.30299813 0.66951869 0.32880481 -0.089329103 -232.97993 0 460800 -232.97993 -232.97993 0.49884441 -0.070375812 1.0359542 0.53095483 -232.97993 0 460900 -232.97993 -232.97993 -0.41973795 -0.6573141 0.26051687 -0.86241661 -232.97993 0 461000 -232.97993 -232.97993 -0.0027962443 -0.023808788 -0.0068582647 0.02227832 -232.97993 0 461100 -232.97993 -232.97993 0.054858148 0.091711851 0.035721718 0.037140874 -232.97993 0 461170 -232.97993 -232.97993 -0.0017927059 -0.0027401247 -0.0042667569 0.0016287638 -232.97993 0 Loop time of 9.81191 on 1 procs for 701 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 = -232.978736951 -232.979930484 -232.979930484 Force two-norm initial, final = 0.531748 2.36484e-05 Force max component initial, final = 0.491893 9.33311e-06 Final line search alpha, max atom move = 1 9.33311e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6375 | 8.6375 | 8.6375 | 0.0 | 88.03 Neigh | 0.35743 | 0.35743 | 0.35743 | 0.0 | 3.64 Comm | 0.21862 | 0.21862 | 0.21862 | 0.0 | 2.23 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.001472 | 0.001472 | 0.001472 | 0.0 | 0.02 Other | | 0.5966 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27738 ave 27738 max 27738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27738 Ave neighs/atom = 239.121 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 : 461170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461170 -232.94634 -232.94634 36.966047 -53.540881 13.257715 151.18131 -232.94634 0 461200 -232.94683 -232.94683 8.5332029 12.585565 13.063093 -0.049048745 -232.94683 0 461300 -232.94688 -232.94688 0.57610519 2.1897966 -1.7010941 1.2396131 -232.94688 0 461400 -232.94688 -232.94688 -0.12994193 -0.30617011 -0.072650304 -0.011005387 -232.94688 0 461500 -232.94688 -232.94688 0.035840774 0.11602244 0.086406932 -0.094907051 -232.94688 0 461600 -232.94688 -232.94688 0.00092879574 0.0016416383 -0.0020325028 0.0031772517 -232.94688 0 461700 -232.94688 -232.94688 0.00052709748 0.0009601418 -0.00020432724 0.00082547789 -232.94688 0 461757 -232.94688 -232.94688 -0.00024114573 -0.00052242523 0.00062135289 -0.00082236485 -232.94688 0 Loop time of 8.27022 on 1 procs for 587 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 = -232.946339553 -232.946884916 -232.946884916 Force two-norm initial, final = 0.359833 2.54213e-06 Force max component initial, final = 0.330711 1.79888e-06 Final line search alpha, max atom move = 1 1.79888e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1203 | 7.1203 | 7.1203 | 0.0 | 86.10 Neigh | 0.35646 | 0.35646 | 0.35646 | 0.0 | 4.31 Comm | 0.319 | 0.319 | 0.319 | 0.0 | 3.86 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.017509 | 0.017509 | 0.017509 | 0.0 | 0.21 Other | | 0.4567 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27754 ave 27754 max 27754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27754 Ave neighs/atom = 239.259 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461757 -232.93045 -232.93045 17.807782 -26.010601 5.7976341 73.636314 -232.93045 0 461800 -232.93059 -232.93059 0.55088698 -0.79582088 3.6434816 -1.1949998 -232.93059 0 461900 -232.93059 -232.93059 -0.61796525 -0.77507103 -0.65054837 -0.42827636 -232.93059 0 462000 -232.93059 -232.93059 -0.45901942 -0.36660215 -0.71264318 -0.29781293 -232.93059 0 462100 -232.93059 -232.93059 -0.06849058 -0.19431739 -0.038910737 0.027756392 -232.93059 0 462200 -232.93059 -232.93059 0.011963432 0.016782744 0.002988136 0.016119415 -232.93059 0 462300 -232.93059 -232.93059 0.014167556 -0.011714593 0.033206509 0.021010752 -232.93059 0 462400 -232.93059 -232.93059 0.00046678418 -0.0014128965 0.0014746647 0.0013385844 -232.93059 0 462500 -232.93059 -232.93059 -5.5552932e-05 -6.4675594e-05 -4.7367613e-05 -5.461559e-05 -232.93059 0 462600 -232.93059 -232.93059 -2.3310882e-09 -6.0761084e-08 1.874552e-08 3.50223e-08 -232.93059 0 462674 -232.93059 -232.93059 -2.8112736e-09 -7.2359848e-10 -1.2281648e-09 -6.4820575e-09 -232.93059 0 Loop time of 12.4007 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 = -232.930454232 -232.93059269 -232.93059269 Force two-norm initial, final = 0.175373 1.59203e-11 Force max component initial, final = 0.161099 1.4181e-11 Final line search alpha, max atom move = 1 1.4181e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.063 | 11.063 | 11.063 | 0.0 | 89.21 Neigh | 0.14054 | 0.14054 | 0.14054 | 0.0 | 1.13 Comm | 0.46365 | 0.46365 | 0.46365 | 0.0 | 3.74 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0018592 | 0.0018592 | 0.0018592 | 0.0 | 0.01 Other | | 0.7312 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27764 ave 27764 max 27764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27764 Ave neighs/atom = 239.345 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 : 462674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462674 -232.93133 -232.93133 3.6310932 6.0195543 0.44979399 4.4239315 -232.93133 0 462700 -232.93134 -232.93134 0.24312392 0.099851421 0.70944611 -0.079925781 -232.93134 0 462800 -232.93134 -232.93134 -0.51186411 -0.21144225 -0.931862 -0.39228807 -232.93134 0 462900 -232.93134 -232.93134 0.00017623413 -0.0099051967 0.013650115 -0.003216216 -232.93134 0 462986 -232.93134 -232.93134 -0.00044885395 0.0021139705 -0.0058169872 0.0023564548 -232.93134 0 Loop time of 4.22393 on 1 procs for 312 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 = -232.931334923 -232.931343505 -232.931343505 Force two-norm initial, final = 0.0192699 1.45666e-05 Force max component initial, final = 0.0131701 1.2727e-05 Final line search alpha, max atom move = 1 1.2727e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7172 | 3.7172 | 3.7172 | 0.0 | 88.00 Neigh | 0.068388 | 0.068388 | 0.068388 | 0.0 | 1.62 Comm | 0.054212 | 0.054212 | 0.054212 | 0.0 | 1.28 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.02 Other | | 0.3834 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27757 ave 27757 max 27757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27757 Ave neighs/atom = 239.284 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 : 462986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462986 -232.94907 -232.94907 -20.787536 27.775759 -6.8448718 -83.293496 -232.94907 0 463000 -232.94921 -232.94921 3.9116337 6.9888336 1.8436527 2.9024149 -232.94921 0 463100 -232.94925 -232.94925 -1.926492 -1.6577165 -1.6566558 -2.4651036 -232.94925 0 463200 -232.94925 -232.94925 0.11352566 0.12037708 0.061260137 0.15893977 -232.94925 0 463300 -232.94925 -232.94925 -0.012989068 -0.10476304 -0.072092385 0.13788822 -232.94925 0 463400 -232.94925 -232.94925 0.011034012 0.0074281384 0.0088734807 0.016800418 -232.94925 0 463500 -232.94925 -232.94925 0.00074638186 0.0003927314 0.001035668 0.00081074614 -232.94925 0 463600 -232.94925 -232.94925 1.9394559e-06 -1.4415556e-06 2.9138275e-06 4.3460958e-06 -232.94925 0 463700 -232.94925 -232.94925 1.3176282e-09 7.3594981e-09 -1.8414351e-09 -1.5651783e-09 -232.94925 0 463800 -232.94925 -232.94925 7.5646082e-09 6.6026105e-09 -7.7943944e-09 2.3885608e-08 -232.94925 0 463808 -232.94925 -232.94925 1.2909425e-09 2.3539733e-08 -3.212119e-08 1.2454284e-08 -232.94925 0 Loop time of 11.4087 on 1 procs for 822 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 = -232.949074239 -232.949250715 -232.949250715 Force two-norm initial, final = 0.196989 9.28821e-11 Force max component initial, final = 0.182238 7.02747e-11 Final line search alpha, max atom move = 1 7.02747e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8606 | 9.8606 | 9.8606 | 0.0 | 86.43 Neigh | 0.30174 | 0.30174 | 0.30174 | 0.0 | 2.64 Comm | 0.29789 | 0.29789 | 0.29789 | 0.0 | 2.61 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.00 Modify | 0.0016644 | 0.0016644 | 0.0016644 | 0.0 | 0.01 Other | | 0.9465 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27779 ave 27779 max 27779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27779 Ave neighs/atom = 239.474 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 : 463808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463808 -232.98351 -232.98351 -37.811274 54.273126 -13.566757 -154.14019 -232.98351 0 463900 -232.98408 -232.98408 -2.4083375 -3.0789063 -3.3183839 -0.82772228 -232.98408 0 464000 -232.98409 -232.98409 -1.2766872 -3.1659647 -0.15447395 -0.50962297 -232.98409 0 464100 -232.98409 -232.98409 -0.095923442 -0.10096813 -0.026314226 -0.16048797 -232.98409 0 464200 -232.98409 -232.98409 -0.0060806098 -0.0069717263 -0.017087618 0.0058175154 -232.98409 0 464300 -232.98409 -232.98409 0.00028249757 0.00038187101 0.00056708409 -0.00010146239 -232.98409 0 464400 -232.98409 -232.98409 1.9321484e-07 3.6751464e-05 2.2198697e-06 -3.8391689e-05 -232.98409 0 464500 -232.98409 -232.98409 2.7826281e-07 3.7630812e-07 2.43006e-07 2.1547431e-07 -232.98409 0 464590 -232.98409 -232.98409 -1.0089407e-09 -1.5706344e-09 3.209681e-09 -4.6658685e-09 -232.98409 0 Loop time of 10.9934 on 1 procs for 782 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.983505096 -232.984094783 -232.984094783 Force two-norm initial, final = 0.366637 4.00982e-11 Force max component initial, final = 0.337222 1.02081e-11 Final line search alpha, max atom move = 1 1.02081e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5751 | 9.5751 | 9.5751 | 0.0 | 87.10 Neigh | 0.47272 | 0.47272 | 0.47272 | 0.0 | 4.30 Comm | 0.33869 | 0.33869 | 0.33869 | 0.0 | 3.08 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0015786 | 0.0015786 | 0.0015786 | 0.0 | 0.01 Other | | 0.605 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27795 ave 27795 max 27795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27795 Ave neighs/atom = 239.612 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 : 464590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464590 -233.0339 -233.0339 -54.439091 76.121952 -18.55913 -220.8801 -233.0339 0 464600 -233.03486 -233.03486 19.281618 71.279046 -74.466456 61.032263 -233.03486 0 464700 -233.03512 -233.03512 -1.6585364 -1.5675074 -0.25251305 -3.1555889 -233.03512 0 464800 -233.03512 -233.03512 -0.23001385 -0.81750811 -0.089814438 0.21728101 -233.03512 0 464900 -233.03512 -233.03512 1.0192103 2.0442551 0.47468473 0.538691 -233.03512 0 465000 -233.03513 -233.03513 0.16213469 0.10885392 -0.32933182 0.70688196 -233.03513 0 465100 -233.03513 -233.03513 0.023157843 0.030691023 0.028015912 0.010766592 -233.03513 0 465200 -233.03513 -233.03513 -0.00093538378 -0.00010916397 -0.0021915063 -0.00050548104 -233.03513 0 465300 -233.03513 -233.03513 6.1813209e-08 -8.800014e-07 -8.1559193e-07 1.881033e-06 -233.03513 0 465315 -233.03513 -233.03513 2.401165e-05 4.0489832e-06 4.4430735e-05 2.3555231e-05 -233.03513 0 Loop time of 10.154 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.033903591 -233.035127234 -233.035127234 Force two-norm initial, final = 0.52416 1.10506e-07 Force max component initial, final = 0.483173 9.718e-08 Final line search alpha, max atom move = 1 9.718e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9175 | 8.9175 | 8.9175 | 0.0 | 87.82 Neigh | 0.40171 | 0.40171 | 0.40171 | 0.0 | 3.96 Comm | 0.34322 | 0.34322 | 0.34322 | 0.0 | 3.38 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0014689 | 0.0014689 | 0.0014689 | 0.0 | 0.01 Other | | 0.4898 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27820 ave 27820 max 27820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27820 Ave neighs/atom = 239.828 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 : 465315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465315 -233.09906 -233.09906 -67.506293 97.747805 -20.786298 -279.48039 -233.09906 0 465400 -233.10104 -233.10104 -3.0465002 -3.5446346 -2.0775769 -3.517289 -233.10104 0 465500 -233.10106 -233.10106 -0.075227906 -0.071739385 0.15290533 -0.30684966 -233.10106 0 465600 -233.10106 -233.10106 -0.041288356 -0.30208603 -0.16216792 0.34038888 -233.10106 0 465700 -233.10106 -233.10106 0.13381303 0.21178099 -0.045720724 0.23537884 -233.10106 0 465800 -233.10106 -233.10106 -0.048390685 -0.062204168 -0.044698365 -0.038269522 -233.10106 0 465900 -233.10106 -233.10106 -0.0011393413 -0.001520732 -0.0010345477 -0.00086274417 -233.10106 0 466000 -233.10106 -233.10106 -3.8626904e-05 0.00035172168 -0.00014457015 -0.00032303224 -233.10106 0 466100 -233.10106 -233.10106 4.8854248e-09 -1.659239e-08 -1.54571e-08 4.6705765e-08 -233.10106 0 466200 -233.10106 -233.10106 -1.5297556e-09 -1.2375591e-10 -5.7212494e-09 1.2557385e-09 -233.10106 0 466234 -233.10106 -233.10106 -6.7320153e-10 -7.0000649e-10 -8.325464e-10 -4.8705168e-10 -233.10106 0 Loop time of 12.7492 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 = -233.099058482 -233.101060089 -233.101060089 Force two-norm initial, final = 0.663933 3.64192e-12 Force max component initial, final = 0.611254 1.8206e-12 Final line search alpha, max atom move = 1 1.8206e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.09 | 11.09 | 11.09 | 0.0 | 86.99 Neigh | 0.43871 | 0.43871 | 0.43871 | 0.0 | 3.44 Comm | 0.31276 | 0.31276 | 0.31276 | 0.0 | 2.45 Output | 0.020823 | 0.020823 | 0.020823 | 0.0 | 0.16 Modify | 0.0018728 | 0.0018728 | 0.0018728 | 0.0 | 0.01 Other | | 0.8846 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27825 ave 27825 max 27825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27825 Ave neighs/atom = 239.871 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 : 466234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466234 -233.17732 -233.17732 -79.314896 116.67008 -20.873922 -333.74084 -233.17732 0 466300 -233.18006 -233.18006 -0.69952022 14.298964 1.7702763 -18.167801 -233.18006 0 466400 -233.18017 -233.18017 0.85483408 5.5836266 -2.3225178 -0.69660655 -233.18017 0 466500 -233.18017 -233.18017 1.905033 2.3211158 -0.22034277 3.614326 -233.18017 0 466600 -233.18017 -233.18017 1.0231291 0.48824322 -1.1308324 3.7119766 -233.18017 0 466700 -233.18017 -233.18017 0.024444623 0.02174125 -0.024215381 0.075807999 -233.18017 0 466800 -233.18017 -233.18017 -0.01168136 -0.0052558926 -0.011306833 -0.018481355 -233.18017 0 466900 -233.18017 -233.18017 0.0078016298 0.011601306 0.010002037 0.001801547 -233.18017 0 467000 -233.18017 -233.18017 0.0028969164 -0.004989964 0.005712682 0.0079680314 -233.18017 0 467080 -233.18017 -233.18017 7.6157113e-07 8.7282627e-06 -6.9732446e-06 5.296953e-07 -233.18017 0 Loop time of 12.0291 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.177316002 -233.180174657 -233.180174657 Force two-norm initial, final = 0.791842 2.57901e-08 Force max component initial, final = 0.72977 1.90776e-08 Final line search alpha, max atom move = 1 1.90776e-08 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.23 | 10.23 | 10.23 | 0.0 | 85.04 Neigh | 0.66468 | 0.66468 | 0.66468 | 0.0 | 5.53 Comm | 0.39438 | 0.39438 | 0.39438 | 0.0 | 3.28 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.022196 | 0.022196 | 0.022196 | 0.0 | 0.18 Other | | 0.7175 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27813 ave 27813 max 27813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27813 Ave neighs/atom = 239.767 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467080 -233.26584 -233.26584 -91.074121 124.23111 -24.783038 -372.67043 -233.26584 0 467100 -233.26904 -233.26904 -39.737845 -113.4787 8.2799974 -14.014836 -233.26904 0 467200 -233.26946 -233.26946 -0.0001019098 0.64584806 -0.73453049 0.088376697 -233.26946 0 467300 -233.26948 -233.26948 0.58016458 -0.066073812 1.390879 0.41568854 -233.26948 0 467400 -233.26948 -233.26948 -0.0019431381 -0.0051168721 0.0017257107 -0.0024382529 -233.26948 0 467500 -233.26948 -233.26948 0.0049882056 0.0018230996 0.0077757662 0.0053657509 -233.26948 0 467571 -233.26948 -233.26948 -2.9338973e-05 9.4496472e-06 -4.2554658e-05 -5.4911909e-05 -233.26948 0 Loop time of 7.17984 on 1 procs for 491 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 = -233.265842844 -233.269477803 -233.269477803 Force two-norm initial, final = 0.880182 1.54065e-07 Force max component initial, final = 0.814691 1.20055e-07 Final line search alpha, max atom move = 1 1.20055e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8418 | 5.8418 | 5.8418 | 0.0 | 81.36 Neigh | 0.66019 | 0.66019 | 0.66019 | 0.0 | 9.20 Comm | 0.20264 | 0.20264 | 0.20264 | 0.0 | 2.82 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.01 Other | | 0.474 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 115 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467571 -233.36075 -233.36075 -92.554945 130.90487 -24.3326 -384.2371 -233.36075 0 467600 -233.36431 -233.36431 -6.182706 -17.448013 -10.726864 9.6267592 -233.36431 0 467700 -233.36477 -233.36477 9.0996793 18.400201 0.37956783 8.5192691 -233.36477 0 467800 -233.3648 -233.3648 -2.9873113 -1.5315407 -2.8191083 -4.6112848 -233.3648 0 467900 -233.3648 -233.3648 -0.026666705 -0.24426483 -0.0082690242 0.17253374 -233.3648 0 468000 -233.36481 -233.36481 -0.17829804 -0.46692569 -0.3992677 0.33129926 -233.36481 0 468100 -233.36481 -233.36481 0.19075623 0.20385263 0.21142967 0.1569864 -233.36481 0 468200 -233.36481 -233.36481 -0.020787181 0.07398496 0.024645343 -0.16099185 -233.36481 0 468300 -233.36481 -233.36481 0.0047043613 0.01383849 0.011958235 -0.011683641 -233.36481 0 468400 -233.36481 -233.36481 0.00046587837 0.00072708848 0.0011814374 -0.00051089081 -233.36481 0 468500 -233.36481 -233.36481 0.00051634842 0.00064274397 0.00040468133 0.00050161995 -233.36481 0 468600 -233.36481 -233.36481 0.00061253719 0.00078851798 0.00040750714 0.00064158645 -233.36481 0 468647 -233.36481 -233.36481 7.9968368e-09 -2.4783241e-05 2.1175189e-05 3.6320431e-06 -233.36481 0 Loop time of 15.1492 on 1 procs for 1076 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.360750985 -233.364805838 -233.364805838 Force two-norm initial, final = 0.910125 7.94737e-08 Force max component initial, final = 0.839738 5.41355e-08 Final line search alpha, max atom move = 1 5.41355e-08 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.995 | 12.995 | 12.995 | 0.0 | 85.78 Neigh | 0.77084 | 0.77084 | 0.77084 | 0.0 | 5.09 Comm | 0.4402 | 0.4402 | 0.4402 | 0.0 | 2.91 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.002224 | 0.002224 | 0.002224 | 0.0 | 0.01 Other | | 0.9403 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 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 : 468647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468647 -233.4565 -233.4565 -91.981272 127.61618 -24.748353 -378.81165 -233.4565 0 468700 -233.46035 -233.46035 -19.878264 -6.6524564 -42.476921 -10.505413 -233.46035 0 468800 -233.46055 -233.46055 1.7750803 0.14167333 1.9535706 3.2299971 -233.46055 0 468900 -233.46056 -233.46056 0.95971343 0.45644496 0.66727674 1.7554186 -233.46056 0 469000 -233.46057 -233.46057 0.10385978 0.47872936 0.17505291 -0.34220292 -233.46057 0 469100 -233.46057 -233.46057 -0.00038949588 0.021840942 0.025721227 -0.048730656 -233.46057 0 469200 -233.46057 -233.46057 0.0021606828 0.0025509798 0.0025181957 0.0014128729 -233.46057 0 469300 -233.46057 -233.46057 1.4094291e-05 -3.3043735e-05 2.0891075e-05 5.4435532e-05 -233.46057 0 469400 -233.46057 -233.46057 -1.5056238e-07 -3.031203e-07 -3.2751758e-07 1.7895075e-07 -233.46057 0 469500 -233.46057 -233.46057 -3.1545713e-10 4.2607808e-10 4.0520334e-10 -1.7776528e-09 -233.46057 0 469516 -233.46057 -233.46057 -6.691171e-10 -8.6781355e-10 -2.0003338e-09 8.6079603e-10 -233.46057 0 Loop time of 12.2641 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.456500023 -233.460569852 -233.460569852 Force two-norm initial, final = 0.896744 5.4147e-12 Force max component initial, final = 0.827646 4.36969e-12 Final line search alpha, max atom move = 1 4.36969e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.329 | 10.329 | 10.329 | 0.0 | 84.22 Neigh | 0.598 | 0.598 | 0.598 | 0.0 | 4.88 Comm | 0.27139 | 0.27139 | 0.27139 | 0.0 | 2.21 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0223 | 0.0223 | 0.0223 | 0.0 | 0.18 Other | | 1.043 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469516 -233.54627 -233.54627 -88.348833 111.15105 -21.564509 -354.63304 -233.54627 0 469600 -233.54977 -233.54977 -25.935414 -21.717929 -30.154912 -25.933401 -233.54977 0 469700 -233.54984 -233.54984 0.032202206 -0.87176437 0.80991733 0.15845365 -233.54984 0 469800 -233.54984 -233.54984 0.12608604 0.08784995 0.22666021 0.063747976 -233.54984 0 469900 -233.54984 -233.54984 -0.00061685995 -0.002524573 -0.0051673822 0.0058413754 -233.54984 0 470000 -233.54984 -233.54984 -0.00012280806 -0.00028688374 4.2697062e-05 -0.00012423752 -233.54984 0 470100 -233.54984 -233.54984 -1.4098796e-06 -4.1611963e-06 -6.6642627e-06 6.5958202e-06 -233.54984 0 470200 -233.54984 -233.54984 -5.094259e-08 -3.5619482e-08 -1.7804691e-08 -9.9403597e-08 -233.54984 0 470284 -233.54984 -233.54984 6.8935102e-09 4.3562498e-09 1.7935208e-08 -1.6109276e-09 -233.54984 0 Loop time of 10.8092 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.546266128 -233.549839597 -233.549839597 Force two-norm initial, final = 0.833466 4.31997e-11 Force max component initial, final = 0.774605 3.91687e-11 Final line search alpha, max atom move = 1 3.91687e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0871 | 9.0871 | 9.0871 | 0.0 | 84.07 Neigh | 0.5484 | 0.5484 | 0.5484 | 0.0 | 5.07 Comm | 0.27768 | 0.27768 | 0.27768 | 0.0 | 2.57 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0016048 | 0.0016048 | 0.0016048 | 0.0 | 0.01 Other | | 0.8941 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470284 -233.6221 -233.6221 -72.255192 86.261864 -12.13353 -290.89391 -233.6221 0 470300 -233.62422 -233.62422 25.305045 49.52562 -50.814768 77.204285 -233.62422 0 470400 -233.62457 -233.62457 5.3715406 3.3707973 5.90938 6.8344446 -233.62457 0 470500 -233.62458 -233.62458 0.16972746 0.064751054 0.082667041 0.36176429 -233.62458 0 470600 -233.62458 -233.62458 -0.14828932 0.014068907 -0.032963431 -0.42597343 -233.62458 0 470700 -233.62459 -233.62459 -0.023850517 -0.024671255 -0.00010803465 -0.04677226 -233.62459 0 470800 -233.62459 -233.62459 -0.046589766 -0.1643212 -0.0074256177 0.031977514 -233.62459 0 470900 -233.62459 -233.62459 -0.0056426345 -0.0035749038 -0.01452165 0.0011686498 -233.62459 0 471000 -233.62459 -233.62459 -0.0044571792 0.0088094747 0.02343284 -0.045613852 -233.62459 0 471100 -233.62459 -233.62459 -9.1578085e-07 -5.5828632e-07 -2.4300973e-06 2.4104108e-07 -233.62459 0 471200 -233.62459 -233.62459 -1.3204769e-07 -1.7623634e-07 -1.0152864e-07 -1.1837809e-07 -233.62459 0 471300 -233.62459 -233.62459 -3.9071393e-09 3.3747681e-09 -1.1015515e-08 -4.0806711e-09 -233.62459 0 471400 -233.62459 -233.62459 -2.518137e-09 -1.2676885e-09 -1.9362038e-09 -4.3505187e-09 -233.62459 0 471409 -233.62459 -233.62459 -1.1568399e-09 -7.9495164e-10 -9.4750055e-10 -1.7280675e-09 -233.62459 0 Loop time of 15.8145 on 1 procs for 1125 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.622100844 -233.624585166 -233.624585166 Force two-norm initial, final = 0.680658 5.11821e-12 Force max component initial, final = 0.635222 3.77405e-12 Final line search alpha, max atom move = 1 3.77405e-12 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.563 | 13.563 | 13.563 | 0.0 | 85.76 Neigh | 0.74919 | 0.74919 | 0.74919 | 0.0 | 4.74 Comm | 0.42317 | 0.42317 | 0.42317 | 0.0 | 2.68 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.022709 | 0.022709 | 0.022709 | 0.0 | 0.14 Other | | 1.056 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27675 ave 27675 max 27675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27675 Ave neighs/atom = 238.578 Neighbor list builds = 142 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 : 471409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471409 -233.67583 -233.67583 -50.696368 50.397434 0.24402946 -202.73057 -233.67583 0 471500 -233.67705 -233.67705 -1.1656099 -0.89589699 -1.822507 -0.77842564 -233.67705 0 471600 -233.67706 -233.67706 0.014897182 -1.5542388 1.2138945 0.38503587 -233.67706 0 471700 -233.67706 -233.67706 -0.24238353 0.82620508 -0.35118423 -1.2021714 -233.67706 0 471800 -233.67706 -233.67706 -0.038828027 0.054117959 -0.16767045 -0.0029315923 -233.67706 0 471900 -233.67706 -233.67706 -0.0050428069 -0.0012921249 -0.0073657955 -0.0064705004 -233.67706 0 472000 -233.67706 -233.67706 -0.00099980518 -0.0042975732 0.0034346892 -0.0021365315 -233.67706 0 472100 -233.67706 -233.67706 -2.5585735e-05 -3.9001465e-05 -9.0159007e-05 5.2403267e-05 -233.67706 0 472200 -233.67706 -233.67706 2.5429565e-08 2.3578291e-08 2.0318454e-08 3.239195e-08 -233.67706 0 472232 -233.67706 -233.67706 5.5993359e-09 2.0210399e-08 3.2272955e-09 -6.6396864e-09 -233.67706 0 Loop time of 11.3432 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.675826422 -233.677060345 -233.677060345 Force two-norm initial, final = 0.468955 6.82408e-11 Force max component initial, final = 0.44261 4.41126e-11 Final line search alpha, max atom move = 1 4.41126e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9275 | 9.9275 | 9.9275 | 0.0 | 87.52 Neigh | 0.38555 | 0.38555 | 0.38555 | 0.0 | 3.40 Comm | 0.36422 | 0.36422 | 0.36422 | 0.0 | 3.21 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.001678 | 0.001678 | 0.001678 | 0.0 | 0.01 Other | | 0.6639 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 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 : 472232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472232 -233.70107 -233.70107 -24.254021 6.2463563 16.502698 -95.511117 -233.70107 0 472300 -233.70134 -233.70134 1.5603077 5.6950389 -1.3960754 0.38195948 -233.70134 0 472400 -233.70136 -233.70136 0.63422715 0.27628093 1.0579092 0.56849128 -233.70136 0 472500 -233.70136 -233.70136 0.12804029 0.76997404 0.19992998 -0.58578314 -233.70136 0 472600 -233.70136 -233.70136 0.0088075671 0.026444413 -0.059128874 0.059107162 -233.70136 0 472700 -233.70136 -233.70136 0.03185953 0.008928537 0.043479747 0.043170306 -233.70136 0 472800 -233.70136 -233.70136 0.048022348 0.0014280003 0.16990423 -0.027265183 -233.70136 0 472900 -233.70136 -233.70136 0.027003991 0.064089575 0.0095477577 0.0073746416 -233.70136 0 472953 -233.70136 -233.70136 0.0012191116 0.00019719584 0.00086987296 0.0025902659 -233.70136 0 Loop time of 10.2682 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701065065 -233.701357319 -233.701357319 Force two-norm initial, final = 0.218621 1.67549e-05 Force max component initial, final = 0.208496 5.65468e-06 Final line search alpha, max atom move = 1 5.65468e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6229 | 8.6229 | 8.6229 | 0.0 | 83.98 Neigh | 0.66224 | 0.66224 | 0.66224 | 0.0 | 6.45 Comm | 0.39444 | 0.39444 | 0.39444 | 0.0 | 3.84 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.021841 | 0.021841 | 0.021841 | 0.0 | 0.21 Other | | 0.5665 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27671 ave 27671 max 27671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27671 Ave neighs/atom = 238.543 Neighbor list builds = 118 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 : 472953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472953 -233.69487 -233.69487 6.1116491 -40.045712 31.86423 26.516429 -233.69487 0 473000 -233.69493 -233.69493 -1.534004 0.67467086 -0.92196684 -4.354716 -233.69493 0 473100 -233.69493 -233.69493 -0.33157729 -0.097064706 0.037878229 -0.93554539 -233.69493 0 473200 -233.69493 -233.69493 0.046280026 -0.18028888 0.38648533 -0.067356381 -233.69493 0 473300 -233.69493 -233.69493 0.00090510442 -0.0037920501 -0.0052673336 0.011774697 -233.69493 0 473400 -233.69493 -233.69493 -1.267722e-06 3.4081944e-05 -4.3585726e-05 5.7006161e-06 -233.69493 0 473500 -233.69493 -233.69493 4.1654206e-09 -2.947177e-08 2.0737288e-08 2.1230744e-08 -233.69493 0 473600 -233.69493 -233.69493 7.7184738e-12 2.7648707e-10 -5.7604353e-12 -2.4757122e-10 -233.69493 0 473602 -233.69493 -233.69493 -2.2163612e-09 -6.5554559e-10 -3.9307033e-09 -2.0628348e-09 -233.69493 0 Loop time of 8.73919 on 1 procs for 649 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.694869199 -233.694928096 -233.694928096 Force two-norm initial, final = 0.127899 9.98971e-12 Force max component initial, final = 0.0874123 8.5796e-12 Final line search alpha, max atom move = 1 8.5796e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7787 | 7.7787 | 7.7787 | 0.0 | 89.01 Neigh | 0.05701 | 0.05701 | 0.05701 | 0.0 | 0.65 Comm | 0.29378 | 0.29378 | 0.29378 | 0.0 | 3.36 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.02 Other | | 0.6082 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27663 ave 27663 max 27663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27663 Ave neighs/atom = 238.474 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 : 473602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473602 -233.65909 -233.65909 33.579516 -87.064346 45.747141 142.05575 -233.65909 0 473700 -233.6597 -233.6597 -0.91758652 -2.9209206 11.007372 -10.839211 -233.6597 0 473800 -233.6597 -233.6597 -0.075248215 -0.13808739 0.062465632 -0.15012288 -233.6597 0 473900 -233.6597 -233.6597 -0.14733783 -0.30953269 -0.044879065 -0.087601733 -233.6597 0 474000 -233.6597 -233.6597 0.0055422594 0.018622952 0.0018610382 -0.0038572116 -233.6597 0 474100 -233.6597 -233.6597 0.013834578 0.015238146 0.01488875 0.01137684 -233.6597 0 474200 -233.6597 -233.6597 -0.042995934 -0.021817391 -0.053030531 -0.054139881 -233.6597 0 474300 -233.6597 -233.6597 -0.012160579 -0.01363239 -0.0081771034 -0.014672245 -233.6597 0 474400 -233.6597 -233.6597 -1.5326795e-05 0.00012704567 -0.00011660969 -5.6416362e-05 -233.6597 0 474500 -233.6597 -233.6597 -2.1154146e-08 -2.6777751e-08 1.3948315e-08 -5.0633001e-08 -233.6597 0 474600 -233.6597 -233.6597 1.5044259e-08 2.8397326e-08 7.821137e-09 8.9143135e-09 -233.6597 0 474603 -233.6597 -233.6597 -1.5971115e-09 -2.4219136e-09 -1.6419382e-09 -7.274826e-10 -233.6597 0 Loop time of 13.585 on 1 procs for 1001 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.659094521 -233.659704025 -233.659704025 Force two-norm initial, final = 0.384982 1.09184e-11 Force max component initial, final = 0.310086 5.28804e-12 Final line search alpha, max atom move = 1 5.28804e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.932 | 11.932 | 11.932 | 0.0 | 87.83 Neigh | 0.28554 | 0.28554 | 0.28554 | 0.0 | 2.10 Comm | 0.47381 | 0.47381 | 0.47381 | 0.0 | 3.49 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.022351 | 0.022351 | 0.022351 | 0.0 | 0.16 Other | | 0.8709 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27664 ave 27664 max 27664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27664 Ave neighs/atom = 238.483 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 : 474603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474603 -233.5997 -233.5997 60.428066 -121.70709 57.588157 245.40313 -233.5997 0 474700 -233.60133 -233.60133 2.7791483 6.0999123 4.4172098 -2.1796774 -233.60133 0 474800 -233.60134 -233.60134 0.22585101 -0.39439052 1.7711552 -0.69921164 -233.60134 0 474900 -233.60135 -233.60135 0.39301122 0.81394983 0.48640974 -0.1213259 -233.60135 0 475000 -233.60135 -233.60135 0.084260116 -0.11394534 0.28595639 0.080769295 -233.60135 0 475100 -233.60135 -233.60135 0.22143104 0.094668702 0.36730502 0.20231939 -233.60135 0 475200 -233.60135 -233.60135 0.032432807 0.019551585 0.013083864 0.064662972 -233.60135 0 475300 -233.60135 -233.60135 0.040363985 0.036546648 0.0013290208 0.083216285 -233.60135 0 475400 -233.60135 -233.60135 -0.0038584417 -0.0030753615 -0.0081052639 -0.0003946996 -233.60135 0 475500 -233.60135 -233.60135 -3.7704429e-06 -2.6152096e-06 -5.9918687e-06 -2.7042504e-06 -233.60135 0 475600 -233.60135 -233.60135 -5.0273416e-08 -5.4345674e-08 -4.46955e-08 -5.1779074e-08 -233.60135 0 475700 -233.60135 -233.60135 5.0513823e-08 5.5094428e-08 6.3726135e-08 3.2720906e-08 -233.60135 0 475800 -233.60135 -233.60135 1.0430759e-09 -4.7718844e-09 1.2379487e-09 6.6631635e-09 -233.60135 0 475900 -233.60135 -233.60135 -8.6147787e-11 5.2288009e-09 -1.9126705e-10 -5.2959772e-09 -233.60135 0 475913 -233.60135 -233.60135 8.0535188e-10 1.4555623e-09 2.0100067e-10 7.5949265e-10 -233.60135 0 Loop time of 17.9862 on 1 procs for 1310 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.599701693 -233.601346362 -233.601346362 Force two-norm initial, final = 0.624276 4.70791e-12 Force max component initial, final = 0.535723 3.17879e-12 Final line search alpha, max atom move = 1 3.17879e-12 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.53 | 15.53 | 15.53 | 0.0 | 86.34 Neigh | 0.47118 | 0.47118 | 0.47118 | 0.0 | 2.62 Comm | 0.46994 | 0.46994 | 0.46994 | 0.0 | 2.61 Output | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.00 Modify | 0.0026407 | 0.0026407 | 0.0026407 | 0.0 | 0.01 Other | | 1.512 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27648 ave 27648 max 27648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27648 Ave neighs/atom = 238.345 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475913 -233.52491 -233.52491 80.805435 -139.30352 64.294313 317.42551 -233.52491 0 476000 -233.52749 -233.52749 0.56398449 1.9885581 3.5584434 -3.855048 -233.52749 0 476100 -233.52753 -233.52753 0.075605721 0.37279038 -0.11877978 -0.027193437 -233.52753 0 476200 -233.52754 -233.52754 0.1001678 -0.16794394 0.60801255 -0.13956519 -233.52754 0 476300 -233.52754 -233.52754 0.1399431 0.16310501 0.11773745 0.13898684 -233.52754 0 476400 -233.52754 -233.52754 0.029214728 0.032096481 0.020669238 0.034878466 -233.52754 0 476500 -233.52754 -233.52754 0.0017717838 0.027493649 -0.010135946 -0.012042351 -233.52754 0 476600 -233.52754 -233.52754 -0.01050204 -0.0079188843 0.0059798349 -0.029567069 -233.52754 0 476700 -233.52754 -233.52754 0.0004275986 0.0016315218 0.00050791345 -0.00085663945 -233.52754 0 476800 -233.52754 -233.52754 4.5264535e-08 9.850192e-09 3.4014877e-07 -2.1420536e-07 -233.52754 0 476900 -233.52754 -233.52754 6.4797193e-10 9.3127189e-10 5.3942922e-10 4.7321467e-10 -233.52754 0 476906 -233.52754 -233.52754 2.5938738e-09 6.608508e-09 -4.9070196e-09 6.0801329e-09 -233.52754 0 Loop time of 13.8784 on 1 procs for 993 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.524908213 -233.527535449 -233.527535449 Force two-norm initial, final = 0.786824 4.98068e-11 Force max component initial, final = 0.693058 1.44356e-11 Final line search alpha, max atom move = 1 1.44356e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.054 | 12.054 | 12.054 | 0.0 | 86.85 Neigh | 0.63934 | 0.63934 | 0.63934 | 0.0 | 4.61 Comm | 0.41779 | 0.41779 | 0.41779 | 0.0 | 3.01 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.022475 | 0.022475 | 0.022475 | 0.0 | 0.16 Other | | 0.7444 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 Neighbor list builds = 119 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 : 476906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476906 -233.47448 -233.47448 52.61463 2.8686008 -57.254452 212.22974 -233.47448 0 477000 -233.47567 -233.47567 3.5013019 2.8733476 1.1737961 6.456762 -233.47567 0 477100 -233.47569 -233.47569 -0.22669721 -0.74094435 -1.4983167 1.5591694 -233.47569 0 477200 -233.47569 -233.47569 -0.11151199 -0.60869281 0.93602124 -0.66186441 -233.47569 0 477300 -233.47569 -233.47569 0.033195032 0.14118323 -0.065544622 0.023946487 -233.47569 0 477400 -233.47569 -233.47569 0.020059702 0.08835663 -0.024373252 -0.0038042717 -233.47569 0 477500 -233.47569 -233.47569 0.026873106 0.015866732 0.0041924782 0.060560106 -233.47569 0 477600 -233.47569 -233.47569 0.00036817192 -0.00080671871 0.0011742059 0.00073702853 -233.47569 0 477700 -233.47569 -233.47569 7.7646048e-06 -3.0646263e-05 4.3607919e-05 1.0332158e-05 -233.47569 0 477800 -233.47569 -233.47569 1.2175853e-08 1.9289497e-08 -2.2295495e-09 1.946761e-08 -233.47569 0 477900 -233.47569 -233.47569 1.0885759e-09 2.043779e-09 1.9320017e-09 -7.1005311e-10 -233.47569 0 477920 -233.47569 -233.47569 -5.57232e-10 -1.9575135e-09 1.404042e-09 -1.1182245e-09 -233.47569 0 Loop time of 13.9618 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 = -233.4744759 -233.475694993 -233.475694993 Force two-norm initial, final = 0.492903 8.63229e-12 Force max component initial, final = 0.463473 4.27549e-12 Final line search alpha, max atom move = 1 4.27549e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.973 | 11.973 | 11.973 | 0.0 | 85.75 Neigh | 0.5085 | 0.5085 | 0.5085 | 0.0 | 3.64 Comm | 0.40422 | 0.40422 | 0.40422 | 0.0 | 2.90 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0020876 | 0.0020876 | 0.0020876 | 0.0 | 0.01 Other | | 1.074 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27633 ave 27633 max 27633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27633 Ave neighs/atom = 238.216 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477920 -233.38435 -233.38435 90.181537 -148.81057 47.716993 371.63819 -233.38435 0 478000 -233.38785 -233.38785 7.6406454 9.2896617 -2.8095092 16.441784 -233.38785 0 478100 -233.38796 -233.38796 0.48342205 0.6908867 -0.049932138 0.80931158 -233.38796 0 478200 -233.38796 -233.38796 -0.19397696 -0.50925196 0.053790754 -0.12646966 -233.38796 0 478300 -233.38796 -233.38796 -0.17346238 -0.00022343442 -0.40576784 -0.11439586 -233.38796 0 478400 -233.38796 -233.38796 0.012012575 0.009232131 0.0065674279 0.020238165 -233.38796 0 478500 -233.38796 -233.38796 0.0069192951 -0.0002127648 0.011483396 0.0094872545 -233.38796 0 478600 -233.38796 -233.38796 1.5023712e-05 8.720885e-06 4.2085103e-05 -5.734852e-06 -233.38796 0 478700 -233.38796 -233.38796 6.544228e-09 9.2195818e-09 8.1185189e-09 2.2945834e-09 -233.38796 0 478800 -233.38796 -233.38796 4.4128057e-10 1.6918875e-11 4.2969972e-10 8.7722312e-10 -233.38796 0 478810 -233.38796 -233.38796 9.3113001e-09 -2.8419704e-09 1.1583684e-08 1.9192186e-08 -233.38796 0 Loop time of 12.501 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.38435322 -233.38796215 -233.38796215 Force two-norm initial, final = 0.901826 4.96266e-11 Force max component initial, final = 0.811713 4.19131e-11 Final line search alpha, max atom move = 1 4.19131e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.83 | 10.83 | 10.83 | 0.0 | 86.64 Neigh | 0.54947 | 0.54947 | 0.54947 | 0.0 | 4.40 Comm | 0.27723 | 0.27723 | 0.27723 | 0.0 | 2.22 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.0018256 | 0.0018256 | 0.0018256 | 0.0 | 0.01 Other | | 0.8416 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 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 : 478810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478810 -233.29822 -233.29822 89.511558 -146.86832 45.699391 369.7036 -233.29822 0 478900 -233.30165 -233.30165 -5.9632509 -7.4706716 -10.469755 0.050673815 -233.30165 0 479000 -233.30171 -233.30171 -1.1770245 0.32424185 -3.1761187 -0.67919662 -233.30171 0 479100 -233.30171 -233.30171 -0.01859003 -0.052243699 -0.015248077 0.011721688 -233.30171 0 479200 -233.30171 -233.30171 -0.0027375075 -0.038680047 -0.012413619 0.042881144 -233.30171 0 479300 -233.30171 -233.30171 0.00025106905 -0.0063766897 0.02050246 -0.013372563 -233.30171 0 479400 -233.30171 -233.30171 -0.0022565404 -0.0074812198 0.0014782582 -0.00076665957 -233.30171 0 479500 -233.30171 -233.30171 -2.1494154e-05 4.2572145e-06 -1.0780926e-05 -5.795875e-05 -233.30171 0 479600 -233.30171 -233.30171 6.9716289e-09 2.8007724e-08 4.2065579e-08 -4.9158417e-08 -233.30171 0 479700 -233.30171 -233.30171 -8.1262662e-09 -1.5382168e-08 -3.1761709e-09 -5.8204594e-09 -233.30171 0 479793 -233.30171 -233.30171 -8.637753e-10 -3.775729e-11 -3.751042e-09 1.1974734e-09 -233.30171 0 Loop time of 13.7783 on 1 procs for 983 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.298220444 -233.301709085 -233.301709085 Force two-norm initial, final = 0.895648 8.73371e-12 Force max component initial, final = 0.80769 8.19606e-12 Final line search alpha, max atom move = 1 8.19606e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.147 | 12.147 | 12.147 | 0.0 | 88.16 Neigh | 0.64058 | 0.64058 | 0.64058 | 0.0 | 4.65 Comm | 0.26233 | 0.26233 | 0.26233 | 0.0 | 1.90 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0019619 | 0.0019619 | 0.0019619 | 0.0 | 0.01 Other | | 0.7261 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27638 ave 27638 max 27638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27638 Ave neighs/atom = 238.259 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479793 -233.21921 -233.21921 82.115969 -141.19871 42.162147 345.38447 -233.21921 0 479800 -233.22122 -233.22122 -20.457659 -25.141079 -14.793485 -21.438414 -233.22122 0 479900 -233.22214 -233.22214 -0.25652246 -2.5754856 -3.0167826 4.8227009 -233.22214 0 480000 -233.22219 -233.22219 -0.4029621 0.12749463 -0.64145635 -0.69492458 -233.22219 0 480100 -233.22219 -233.22219 0.1589646 -0.67703103 0.93806412 0.21586072 -233.22219 0 480200 -233.22219 -233.22219 -0.029444413 -0.021730639 -0.034653795 -0.031948805 -233.22219 0 480300 -233.22219 -233.22219 -0.010155618 -0.031649009 -0.011810311 0.012992467 -233.22219 0 480400 -233.22219 -233.22219 -0.0010984248 -0.0036026505 -0.0033043191 0.0036116952 -233.22219 0 480500 -233.22219 -233.22219 -0.00012867325 -0.004739327 0.0046675513 -0.00031424405 -233.22219 0 480600 -233.22219 -233.22219 2.1307975e-09 -1.9223667e-06 -6.4611153e-07 2.5748706e-06 -233.22219 0 480700 -233.22219 -233.22219 -3.3106388e-09 -5.3219142e-09 -6.1372094e-10 -3.9962813e-09 -233.22219 0 480711 -233.22219 -233.22219 2.6238349e-09 4.4415826e-09 3.7062818e-10 3.0592938e-09 -233.22219 0 Loop time of 12.7668 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.219214534 -233.222188289 -233.222188289 Force two-norm initial, final = 0.839497 1.30003e-11 Force max component initial, final = 0.754751 9.71019e-12 Final line search alpha, max atom move = 1 9.71019e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.13 | 11.13 | 11.13 | 0.0 | 87.18 Neigh | 0.44655 | 0.44655 | 0.44655 | 0.0 | 3.50 Comm | 0.34209 | 0.34209 | 0.34209 | 0.0 | 2.68 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0018866 | 0.0018866 | 0.0018866 | 0.0 | 0.01 Other | | 0.8459 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27770 ave 27770 max 27770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27770 Ave neighs/atom = 239.397 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 : 480711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480711 -233.15105 -233.15105 71.065197 -123.04305 35.940896 300.29774 -233.15105 0 480800 -233.15327 -233.15327 -1.318668 -0.40510415 -1.0258219 -2.5250779 -233.15327 0 480900 -233.1533 -233.1533 -0.1738903 -0.22026867 -0.075094888 -0.22630734 -233.1533 0 481000 -233.1533 -233.1533 -0.48671494 -0.51523549 -0.59203947 -0.35286986 -233.1533 0 481100 -233.1533 -233.1533 0.034604832 0.043858281 0.083116056 -0.02315984 -233.1533 0 481200 -233.1533 -233.1533 0.0036039558 0.0021014866 0.0045338169 0.004176564 -233.1533 0 481300 -233.1533 -233.1533 0.000445231 0.0043775078 0.00058055371 -0.0036223685 -233.1533 0 481400 -233.1533 -233.1533 0.00042760778 0.00066013033 0.0028443789 -0.0022216859 -233.1533 0 481500 -233.1533 -233.1533 -2.064574e-07 -5.0390821e-07 -2.4168108e-07 1.2621709e-07 -233.1533 0 481526 -233.1533 -233.1533 -1.4758299e-09 3.4607875e-09 6.1877467e-09 -1.4076024e-08 -233.1533 0 Loop time of 11.4694 on 1 procs for 815 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.151054882 -233.153302764 -233.153302764 Force two-norm initial, final = 0.729928 9.9485e-11 Force max component initial, final = 0.656382 3.07645e-11 Final line search alpha, max atom move = 1 3.07645e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8362 | 9.8362 | 9.8362 | 0.0 | 85.76 Neigh | 0.53636 | 0.53636 | 0.53636 | 0.0 | 4.68 Comm | 0.28854 | 0.28854 | 0.28854 | 0.0 | 2.52 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0016854 | 0.0016854 | 0.0016854 | 0.0 | 0.01 Other | | 0.8063 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27757 ave 27757 max 27757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27757 Ave neighs/atom = 239.284 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 : 481526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481526 -233.0963 -233.0963 61.093647 -90.489912 32.006958 241.7639 -233.0963 0 481600 -233.09774 -233.09774 -13.835369 -16.094353 -15.336 -10.075755 -233.09774 0 481700 -233.09776 -233.09776 -1.0427271 -0.93429316 -0.26972946 -1.9241587 -233.09776 0 481800 -233.09776 -233.09776 0.031732988 0.044847371 0.072011002 -0.021659409 -233.09776 0 481900 -233.09776 -233.09776 0.12396727 0.099972272 0.21291039 0.059019131 -233.09776 0 482000 -233.09776 -233.09776 5.1926849e-05 0.00014434989 0.00025550205 -0.00024407138 -233.09776 0 482100 -233.09776 -233.09776 9.0192365e-06 4.6020693e-05 -4.9628183e-06 -1.4000166e-05 -233.09776 0 482200 -233.09776 -233.09776 5.36049e-06 1.7631266e-06 1.057702e-05 3.7413237e-06 -233.09776 0 482300 -233.09776 -233.09776 -6.251194e-09 2.9213856e-08 -4.3792281e-08 -4.1751564e-09 -233.09776 0 482400 -233.09776 -233.09776 3.3175915e-09 2.0885567e-09 5.1538588e-09 2.7103591e-09 -233.09776 0 482439 -233.09776 -233.09776 2.5335238e-09 9.0491832e-09 -5.6341932e-10 -8.8519267e-10 -233.09776 0 Loop time of 12.5162 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.096297451 -233.09776022 -233.09776022 Force two-norm initial, final = 0.582017 2.00171e-11 Force max component initial, final = 0.528553 1.97895e-11 Final line search alpha, max atom move = 1 1.97895e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.129 | 11.129 | 11.129 | 0.0 | 88.92 Neigh | 0.24563 | 0.24563 | 0.24563 | 0.0 | 1.96 Comm | 0.34727 | 0.34727 | 0.34727 | 0.0 | 2.77 Output | 0.020748 | 0.020748 | 0.020748 | 0.0 | 0.17 Modify | 0.0018969 | 0.0018969 | 0.0018969 | 0.0 | 0.02 Other | | 0.7716 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27768 ave 27768 max 27768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27768 Ave neighs/atom = 239.379 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 : 482439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482439 -233.05659 -233.05659 43.795758 -68.691506 20.75269 179.32609 -233.05659 0 482500 -233.05736 -233.05736 -0.72923837 -0.69427656 -0.39319666 -1.1002419 -233.05736 0 482600 -233.05738 -233.05738 0.48583601 2.1061604 -0.4942254 -0.15442698 -233.05738 0 482700 -233.05738 -233.05738 0.13671846 -0.048951739 0.3737042 0.085402935 -233.05738 0 482800 -233.05738 -233.05738 0.16032449 0.013923396 0.21535658 0.25169348 -233.05738 0 482900 -233.05738 -233.05738 0.0015557519 -0.0052272786 0.0071921852 0.0027023492 -233.05738 0 483000 -233.05738 -233.05738 2.9499443e-05 0.00013201136 -3.6050386e-06 -3.9907993e-05 -233.05738 0 483100 -233.05738 -233.05738 8.6501962e-07 9.4825486e-07 8.8673221e-07 7.6007177e-07 -233.05738 0 483166 -233.05738 -233.05738 4.7508587e-08 4.349719e-09 8.1972112e-08 5.6203931e-08 -233.05738 0 Loop time of 10.0762 on 1 procs for 727 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.056592801 -233.05737703 -233.05737703 Force two-norm initial, final = 0.431845 2.63614e-10 Force max component initial, final = 0.392122 1.7926e-10 Final line search alpha, max atom move = 1 1.7926e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8709 | 8.8709 | 8.8709 | 0.0 | 88.04 Neigh | 0.38395 | 0.38395 | 0.38395 | 0.0 | 3.81 Comm | 0.27648 | 0.27648 | 0.27648 | 0.0 | 2.74 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.017811 | 0.017811 | 0.017811 | 0.0 | 0.18 Other | | 0.5268 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27784 ave 27784 max 27784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27784 Ave neighs/atom = 239.517 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 : 483166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483166 -233.03289 -233.03289 27.076774 -40.798352 12.718561 109.31011 -233.03289 0 483200 -233.03316 -233.03316 -2.9051292 -7.8586629 7.5165625 -8.3732872 -233.03316 0 483300 -233.03318 -233.03318 0.39074154 0.24826214 0.72935226 0.19461023 -233.03318 0 483400 -233.03318 -233.03318 0.18352661 0.24477334 0.075569537 0.23023695 -233.03318 0 483500 -233.03318 -233.03318 0.12721295 0.24353136 0.1005902 0.037517271 -233.03318 0 483600 -233.03318 -233.03318 -0.0073966025 0.0013584874 0.017830112 -0.041378407 -233.03318 0 483700 -233.03318 -233.03318 -0.0027498458 -0.0011274475 -0.0016525697 -0.0054695204 -233.03318 0 483797 -233.03318 -233.03318 7.4789283e-06 1.9938823e-05 2.5655719e-06 -6.7610319e-08 -233.03318 0 Loop time of 8.69367 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 = -233.032886984 -233.033180439 -233.033180439 Force two-norm initial, final = 0.262376 5.45761e-08 Force max component initial, final = 0.239054 4.36105e-08 Final line search alpha, max atom move = 1 4.36105e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6391 | 7.6391 | 7.6391 | 0.0 | 87.87 Neigh | 0.19851 | 0.19851 | 0.19851 | 0.0 | 2.28 Comm | 0.27362 | 0.27362 | 0.27362 | 0.0 | 3.15 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0012724 | 0.0012724 | 0.0012724 | 0.0 | 0.01 Other | | 0.581 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27802 ave 27802 max 27802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27802 Ave neighs/atom = 239.672 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 : 483797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483797 -233.02555 -233.02555 8.3353594 -12.666226 3.9721836 33.70012 -233.02555 0 483800 -233.02555 -233.02555 0.096301534 2.9271224 -26.95522 24.317002 -233.02555 0 483900 -233.02559 -233.02559 0.050410824 0.22390784 0.038267393 -0.11094276 -233.02559 0 484000 -233.02559 -233.02559 0.32499755 0.36181459 0.37996641 0.23321165 -233.02559 0 484100 -233.02559 -233.02559 0.10801081 0.035905683 -0.00053189605 0.28865863 -233.02559 0 484200 -233.02559 -233.02559 0.16794054 0.12888571 -0.18044707 0.55538299 -233.02559 0 484300 -233.02559 -233.02559 -0.008428612 -0.008037386 -0.01121181 -0.0060366405 -233.02559 0 484400 -233.02559 -233.02559 -7.7868367e-05 -0.0022638279 -0.0020297395 0.0040599623 -233.02559 0 484500 -233.02559 -233.02559 -0.00015861095 -5.1489708e-05 -0.00029963278 -0.00012471036 -233.02559 0 484564 -233.02559 -233.02559 -2.7045209e-05 -2.8091967e-05 -2.5513491e-05 -2.7530167e-05 -233.02559 0 Loop time of 10.3343 on 1 procs for 767 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.02554884 -233.025586126 -233.025586126 Force two-norm initial, final = 0.0815543 1.04281e-07 Force max component initial, final = 0.073706 6.14428e-08 Final line search alpha, max atom move = 1 6.14428e-08 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3732 | 9.3732 | 9.3732 | 0.0 | 90.70 Neigh | 0.070133 | 0.070133 | 0.070133 | 0.0 | 0.68 Comm | 0.31607 | 0.31607 | 0.31607 | 0.0 | 3.06 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0015345 | 0.0015345 | 0.0015345 | 0.0 | 0.01 Other | | 0.5731 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27803 ave 27803 max 27803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27803 Ave neighs/atom = 239.681 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 : 484564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484564 -233.03492 -233.03492 -9.8950609 16.391259 -5.0731119 -41.00333 -233.03492 0 484600 -233.03497 -233.03497 -0.80442194 -0.60847664 -2.5474572 0.74266797 -233.03497 0 484700 -233.03498 -233.03498 -0.34410128 0.095911964 -0.22563483 -0.90258098 -233.03498 0 484800 -233.03498 -233.03498 0.026867343 -0.036440595 -0.25430255 0.37134518 -233.03498 0 484900 -233.03498 -233.03498 -0.59872217 -0.56122079 -0.85084323 -0.3841025 -233.03498 0 485000 -233.03498 -233.03498 0.037063981 0.0072562385 0.059357246 0.044578458 -233.03498 0 485054 -233.03498 -233.03498 0.0026876154 0.002669953 0.00066255338 0.0047303398 -233.03498 0 Loop time of 6.73707 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.034924413 -233.034977593 -233.034977593 Force two-norm initial, final = 0.0998819 1.63836e-05 Force max component initial, final = 0.0896812 1.03461e-05 Final line search alpha, max atom move = 1 1.03461e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9067 | 5.9067 | 5.9067 | 0.0 | 87.67 Neigh | 0.16421 | 0.16421 | 0.16421 | 0.0 | 2.44 Comm | 0.18395 | 0.18395 | 0.18395 | 0.0 | 2.73 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.021474 | 0.021474 | 0.021474 | 0.0 | 0.32 Other | | 0.4605 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27813 ave 27813 max 27813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27813 Ave neighs/atom = 239.767 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 : 485054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485054 -233.06087 -233.06087 -25.97369 46.019653 -10.41026 -113.53046 -233.06087 0 485100 -233.06118 -233.06118 -0.34001215 -0.21595076 -0.29625314 -0.50783256 -233.06118 0 485200 -233.0612 -233.0612 0.16620651 0.1616741 -0.054651619 0.39159706 -233.0612 0 485300 -233.0612 -233.0612 0.071429808 0.011247989 0.11576738 0.087274058 -233.0612 0 485400 -233.0612 -233.0612 0.013626592 0.027795019 0.023556328 -0.01047157 -233.0612 0 485500 -233.0612 -233.0612 0.0010751618 0.042602325 0.0023351035 -0.041711943 -233.0612 0 485600 -233.0612 -233.0612 0.00071312911 -0.0011364635 0.0027378538 0.00053799702 -233.0612 0 485700 -233.0612 -233.0612 4.0994209e-06 4.8672822e-05 3.4578143e-05 -7.0952702e-05 -233.0612 0 485800 -233.0612 -233.0612 4.6316007e-08 -1.4274181e-05 2.9714101e-05 -1.5300972e-05 -233.0612 0 485900 -233.0612 -233.0612 2.1827993e-08 4.1126925e-09 5.7349859e-08 4.0214259e-09 -233.0612 0 486000 -233.0612 -233.0612 -1.8697789e-10 -2.5490179e-09 1.9499205e-09 3.8163701e-11 -233.0612 0 486032 -233.0612 -233.0612 1.0596913e-10 -6.8093037e-10 3.7470081e-10 6.2413695e-10 -233.0612 0 Loop time of 13.3419 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.060872781 -233.061196794 -233.061196794 Force two-norm initial, final = 0.274786 2.6371e-12 Force max component initial, final = 0.248302 1.48905e-12 Final line search alpha, max atom move = 1 1.48905e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.847 | 11.847 | 11.847 | 0.0 | 88.80 Neigh | 0.213 | 0.213 | 0.213 | 0.0 | 1.60 Comm | 0.28891 | 0.28891 | 0.28891 | 0.0 | 2.17 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.0019805 | 0.0019805 | 0.0019805 | 0.0 | 0.01 Other | | 0.9906 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27813 ave 27813 max 27813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27813 Ave neighs/atom = 239.767 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 : 486032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486032 -233.10275 -233.10275 -37.522078 74.860731 -15.468419 -171.95855 -233.10275 0 486100 -233.10354 -233.10354 -2.3799161 -4.9232961 0.684522 -2.9009743 -233.10354 0 486200 -233.10356 -233.10356 0.065797992 0.077921955 -0.11758164 0.23705366 -233.10356 0 486300 -233.10356 -233.10356 0.74019392 0.84959129 0.65318607 0.71780441 -233.10356 0 486400 -233.10356 -233.10356 -0.016878961 0.0014646178 -0.085129003 0.033027502 -233.10356 0 486500 -233.10356 -233.10356 0.013912333 -0.015566345 0.11086914 -0.053565792 -233.10356 0 486600 -233.10356 -233.10356 0.00019696397 -0.0010403236 0.0011186006 0.00051261497 -233.10356 0 486700 -233.10356 -233.10356 -2.5251225e-05 -3.5702465e-05 -3.8604705e-05 -1.4465049e-06 -233.10356 0 486800 -233.10356 -233.10356 2.2475754e-09 3.3521972e-09 -3.1916971e-09 6.582226e-09 -233.10356 0 486866 -233.10356 -233.10356 1.640421e-09 1.0571269e-10 8.3808992e-10 3.9774604e-09 -233.10356 0 Loop time of 11.6291 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.102753121 -233.103559611 -233.103559611 Force two-norm initial, final = 0.421192 2.22716e-11 Force max component initial, final = 0.376058 8.69875e-12 Final line search alpha, max atom move = 1 8.69875e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.335 | 10.335 | 10.335 | 0.0 | 88.87 Neigh | 0.40716 | 0.40716 | 0.40716 | 0.0 | 3.50 Comm | 0.21812 | 0.21812 | 0.21812 | 0.0 | 1.88 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.03849 | 0.03849 | 0.03849 | 0.0 | 0.33 Other | | 0.6299 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27820 ave 27820 max 27820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27820 Ave neighs/atom = 239.828 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486866 -233.15942 -233.15942 -61.169986 88.050921 -29.803776 -241.7571 -233.15942 0 486900 -233.16081 -233.16081 -5.6788279 30.705536 -6.5148435 -41.227176 -233.16081 0 487000 -233.16092 -233.16092 3.5300903 4.240227 2.4583212 3.8917227 -233.16092 0 487100 -233.16092 -233.16092 -1.4011934 -0.94280452 -2.4084016 -0.85237421 -233.16092 0 487200 -233.16093 -233.16093 -1.1071193 -0.84773058 -1.4923715 -0.98125576 -233.16093 0 487300 -233.16093 -233.16093 -0.43471765 -0.52410575 -0.36636603 -0.41368117 -233.16093 0 487400 -233.16093 -233.16093 -0.065757404 -0.099652306 -0.021498348 -0.076121557 -233.16093 0 487500 -233.16093 -233.16093 -0.0029189741 -0.0042655853 0.0021875239 -0.006678861 -233.16093 0 487600 -233.16093 -233.16093 1.8447634e-05 -0.00017037862 -0.00014671011 0.00037243163 -233.16093 0 487700 -233.16093 -233.16093 -8.3812506e-07 -8.0572404e-07 -8.502624e-07 -8.5838873e-07 -233.16093 0 487800 -233.16093 -233.16093 1.1904655e-08 2.2190007e-08 8.6984221e-09 4.8255368e-09 -233.16093 0 487829 -233.16093 -233.16093 -1.8875589e-09 -2.0881017e-09 -1.976266e-09 -1.598309e-09 -233.16093 0 Loop time of 13.7376 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.159418488 -233.16093012 -233.16093012 Force two-norm initial, final = 0.57921 1.14079e-11 Force max component initial, final = 0.528634 4.56452e-12 Final line search alpha, max atom move = 1 4.56452e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.519 | 11.519 | 11.519 | 0.0 | 83.85 Neigh | 0.73454 | 0.73454 | 0.73454 | 0.0 | 5.35 Comm | 0.37758 | 0.37758 | 0.37758 | 0.0 | 2.75 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.0019672 | 0.0019672 | 0.0019672 | 0.0 | 0.01 Other | | 1.104 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27834 ave 27834 max 27834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27834 Ave neighs/atom = 239.948 Neighbor list builds = 146 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487829 -233.22917 -233.22917 -71.307033 117.55114 -34.174793 -297.29745 -233.22917 0 487900 -233.23139 -233.23139 3.1397627 6.0064883 -2.1106065 5.5234061 -233.23139 0 488000 -233.23143 -233.23143 -4.0137897 -6.3762087 1.6808822 -7.3460426 -233.23143 0 488100 -233.23144 -233.23144 1.2604115 0.56946174 0.32729624 2.8844766 -233.23144 0 488200 -233.23144 -233.23144 -0.16586911 0.10961619 -0.012515955 -0.59470756 -233.23144 0 488300 -233.23144 -233.23144 -0.0041693521 -0.024299115 -0.0042906235 0.016081683 -233.23144 0 488400 -233.23144 -233.23144 0.0012217496 0.0006837358 0.003404149 -0.00042263603 -233.23144 0 488500 -233.23144 -233.23144 -0.00020364079 -0.00019973189 -0.00015981907 -0.0002513714 -233.23144 0 488600 -233.23144 -233.23144 -3.9704597e-09 -2.5245169e-09 -4.9334598e-09 -4.4534024e-09 -233.23144 0 488639 -233.23144 -233.23144 1.6461558e-08 2.1752556e-08 1.6960222e-08 1.0671896e-08 -233.23144 0 Loop time of 11.6365 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 = -233.229169096 -233.231441928 -233.231441928 Force two-norm initial, final = 0.718148 6.94546e-11 Force max component initial, final = 0.649957 4.75374e-11 Final line search alpha, max atom move = 1 4.75374e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.01 | 10.01 | 10.01 | 0.0 | 86.02 Neigh | 0.63804 | 0.63804 | 0.63804 | 0.0 | 5.48 Comm | 0.36374 | 0.36374 | 0.36374 | 0.0 | 3.13 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0016692 | 0.0016692 | 0.0016692 | 0.0 | 0.01 Other | | 0.6228 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27844 ave 27844 max 27844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27844 Ave neighs/atom = 240.034 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488639 -233.30928 -233.30928 -81.645176 127.68095 -40.733304 -331.88317 -233.30928 0 488700 -233.31212 -233.31212 -2.2945631 16.170056 -27.568661 4.5149154 -233.31212 0 488800 -233.31222 -233.31222 -1.3880751 0.34332812 1.8455841 -6.3531376 -233.31222 0 488900 -233.31223 -233.31223 0.07847795 0.032932671 0.41359969 -0.21109851 -233.31223 0 488991 -233.31223 -233.31223 -0.00067996592 -0.0049487799 0.00054605154 0.0023628306 -233.31223 0 Loop time of 5.44699 on 1 procs for 352 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.309282956 -233.312228197 -233.312228197 Force two-norm initial, final = 0.800041 3.17579e-05 Force max component initial, final = 0.725409 1.08119e-05 Final line search alpha, max atom move = 1 1.08119e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.308 | 4.308 | 4.308 | 0.0 | 79.09 Neigh | 0.65828 | 0.65828 | 0.65828 | 0.0 | 12.09 Comm | 0.17874 | 0.17874 | 0.17874 | 0.0 | 3.28 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.01 Other | | 0.3012 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27696 ave 27696 max 27696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27696 Ave neighs/atom = 238.759 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488991 -233.39582 -233.39582 -87.682816 135.82999 -44.241313 -354.63713 -233.39582 0 489000 -233.39824 -233.39824 -204.69025 -195.86319 -285.36584 -132.84171 -233.39824 0 489100 -233.39919 -233.39919 -5.5712566 -1.0745198 -9.6609405 -5.9783096 -233.39919 0 489200 -233.39922 -233.39922 -0.91518599 -0.88684106 0.20802932 -2.0667462 -233.39922 0 489300 -233.39922 -233.39922 0.093503125 0.098469853 -1.0100475 1.192087 -233.39922 0 489400 -233.39922 -233.39922 0.26952558 0.65925466 0.8424751 -0.69315301 -233.39922 0 489500 -233.39922 -233.39922 0.051632897 0.03363349 0.093541125 0.027724075 -233.39922 0 489600 -233.39922 -233.39922 -0.0038630638 -0.0058700426 -0.0042532691 -0.0014658797 -233.39922 0 489700 -233.39922 -233.39922 -3.0270673e-06 -0.0016089263 0.0013576643 0.00024218077 -233.39922 0 489800 -233.39922 -233.39922 -3.1501062e-07 -1.2844836e-06 9.4991356e-07 -6.1046186e-07 -233.39922 0 489866 -233.39922 -233.39922 -5.1949949e-09 -1.0833191e-08 -1.4943789e-08 1.0191996e-08 -233.39922 0 Loop time of 12.5289 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 = -233.395818874 -233.39922266 -233.39922266 Force two-norm initial, final = 0.854468 1.50733e-10 Force max component initial, final = 0.774948 3.26501e-11 Final line search alpha, max atom move = 1 3.26501e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.795 | 10.795 | 10.795 | 0.0 | 86.16 Neigh | 0.74536 | 0.74536 | 0.74536 | 0.0 | 5.95 Comm | 0.29 | 0.29 | 0.29 | 0.0 | 2.31 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0017588 | 0.0017588 | 0.0017588 | 0.0 | 0.01 Other | | 0.6966 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 140 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489866 -233.4834 -233.4834 -83.901895 138.55344 -44.847408 -345.41171 -233.4834 0 489900 -233.48662 -233.48662 -6.3335358 -8.5322753 -6.8767852 -3.5915467 -233.48662 0 490000 -233.48682 -233.48682 3.2981136 -0.12353318 2.935222 7.082652 -233.48682 0 490100 -233.48683 -233.48683 -0.13676496 -0.64129014 0.55024357 -0.31924833 -233.48683 0 490200 -233.48683 -233.48683 0.088970271 0.29718846 -0.1767545 0.14647685 -233.48683 0 490300 -233.48683 -233.48683 -0.029758429 -0.060338672 -0.077985955 0.049049341 -233.48683 0 490400 -233.48683 -233.48683 0.0007094486 0.00012634749 0.0013992807 0.0006027176 -233.48683 0 490500 -233.48683 -233.48683 0.00010327112 0.0001834674 2.2243039e-05 0.00010410293 -233.48683 0 490600 -233.48683 -233.48683 -9.5417062e-07 -9.2934157e-07 -1.0975721e-06 -8.3559819e-07 -233.48683 0 490700 -233.48683 -233.48683 -1.057219e-08 -9.4404183e-09 -1.2375693e-08 -9.9004598e-09 -233.48683 0 490754 -233.48683 -233.48683 -1.4414032e-09 -6.9026583e-10 -3.6631726e-10 -3.2676265e-09 -233.48683 0 Loop time of 12.8687 on 1 procs for 888 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 = -233.483402394 -233.486832486 -233.486832486 Force two-norm initial, final = 0.838405 9.36032e-12 Force max component initial, final = 0.754593 7.13946e-12 Final line search alpha, max atom move = 1 7.13946e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.916 | 10.916 | 10.916 | 0.0 | 84.82 Neigh | 0.65472 | 0.65472 | 0.65472 | 0.0 | 5.09 Comm | 0.40415 | 0.40415 | 0.40415 | 0.0 | 3.14 Output | 0.02084 | 0.02084 | 0.02084 | 0.0 | 0.16 Modify | 0.001791 | 0.001791 | 0.001791 | 0.0 | 0.01 Other | | 0.8715 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27679 ave 27679 max 27679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27679 Ave neighs/atom = 238.612 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490754 -233.56522 -233.56522 -77.110187 128.72566 -42.5292 -317.52702 -233.56522 0 490800 -233.56803 -233.56803 9.5673657 18.41181 9.9711116 0.31917587 -233.56803 0 490900 -233.56816 -233.56816 0.051733984 -0.32967156 0.52088059 -0.036007073 -233.56816 0 491000 -233.56816 -233.56816 0.018383258 -0.090962413 0.38642393 -0.24031174 -233.56816 0 491100 -233.56816 -233.56816 -0.019149743 0.15465285 -0.15730567 -0.054796411 -233.56816 0 491200 -233.56816 -233.56816 -0.04071356 -0.026930937 -0.062620873 -0.032588871 -233.56816 0 491300 -233.56816 -233.56816 -0.0035341154 -0.0085745529 -0.00431301 0.0022852166 -233.56816 0 491358 -233.56816 -233.56816 3.0680411e-06 -4.5625919e-06 -8.2443571e-06 2.2011072e-05 -233.56816 0 Loop time of 8.66589 on 1 procs for 604 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.565221867 -233.568157654 -233.568157654 Force two-norm initial, final = 0.772317 9.54156e-08 Force max component initial, final = 0.693502 4.80803e-08 Final line search alpha, max atom move = 1 4.80803e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2811 | 7.2811 | 7.2811 | 0.0 | 84.02 Neigh | 0.41889 | 0.41889 | 0.41889 | 0.0 | 4.83 Comm | 0.22265 | 0.22265 | 0.22265 | 0.0 | 2.57 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 0.01 Other | | 0.7417 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 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 : 491358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491358 -233.63322 -233.63322 -67.199417 105.24571 -39.642265 -267.2017 -233.63322 0 491400 -233.63514 -233.63514 -8.1426223 -19.156788 27.606466 -32.877546 -233.63514 0 491500 -233.63527 -233.63527 -1.2377419 2.1540094 -1.5886428 -4.2785924 -233.63527 0 491600 -233.63528 -233.63528 -0.089475652 0.050135027 -0.9812176 0.66265561 -233.63528 0 491700 -233.63528 -233.63528 -0.044083599 0.051356953 -0.25986415 0.076256394 -233.63528 0 491800 -233.63528 -233.63528 0.16180036 -0.031382893 0.40031201 0.11647197 -233.63528 0 491900 -233.63528 -233.63528 0.030549455 0.024150559 0.03963309 0.027864716 -233.63528 0 492000 -233.63528 -233.63528 0.01223127 0.023709973 -0.0009502313 0.01393407 -233.63528 0 492100 -233.63528 -233.63528 0.0021118167 0.015357538 0.0057170023 -0.01473909 -233.63528 0 492200 -233.63528 -233.63528 8.7722281e-06 1.5070845e-05 1.2489365e-05 -1.2435257e-06 -233.63528 0 492300 -233.63528 -233.63528 1.2469028e-08 1.9599307e-07 -1.8506326e-07 2.6477269e-08 -233.63528 0 492347 -233.63528 -233.63528 3.0117596e-09 -1.2033432e-09 3.2597489e-09 6.978873e-09 -233.63528 0 Loop time of 13.799 on 1 procs for 989 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.633222635 -233.635281347 -233.635281347 Force two-norm initial, final = 0.648125 1.75938e-11 Force max component initial, final = 0.58346 1.52409e-11 Final line search alpha, max atom move = 1 1.52409e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.141 | 12.141 | 12.141 | 0.0 | 87.98 Neigh | 0.39636 | 0.39636 | 0.39636 | 0.0 | 2.87 Comm | 0.53759 | 0.53759 | 0.53759 | 0.0 | 3.90 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0020425 | 0.0020425 | 0.0020425 | 0.0 | 0.01 Other | | 0.722 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27680 ave 27680 max 27680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27680 Ave neighs/atom = 238.621 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 : 492347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492347 -233.67949 -233.67949 -44.979584 73.552132 -31.756592 -176.73429 -233.67949 0 492400 -233.68041 -233.68041 -3.1275665 -5.7628694 2.9250003 -6.5448304 -233.68041 0 492500 -233.68043 -233.68043 0.29992398 0.83519304 0.16399028 -0.099411399 -233.68043 0 492600 -233.68044 -233.68044 0.082317371 1.3688075 -1.8165496 0.6946942 -233.68044 0 492700 -233.68044 -233.68044 0.23464073 0.044188867 0.096048702 0.56368462 -233.68044 0 492800 -233.68044 -233.68044 0.057877653 0.13323359 0.18598244 -0.14558307 -233.68044 0 492900 -233.68044 -233.68044 -0.0069674943 -0.0087494768 -0.0056724846 -0.0064805214 -233.68044 0 493000 -233.68044 -233.68044 -9.3261044e-05 -0.0028326244 -0.00064839525 0.0032012365 -233.68044 0 493100 -233.68044 -233.68044 -7.800292e-07 -1.2419781e-06 -3.1842584e-06 2.0861489e-06 -233.68044 0 493200 -233.68044 -233.68044 -1.8506945e-08 6.1111128e-08 -9.2797223e-08 -2.3834739e-08 -233.68044 0 493238 -233.68044 -233.68044 -9.0660032e-08 -1.9773157e-07 4.699326e-08 -1.2124179e-07 -233.68044 0 Loop time of 12.4105 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.67948651 -233.680435551 -233.680435551 Force two-norm initial, final = 0.434189 5.17942e-10 Force max component initial, final = 0.385846 4.31565e-10 Final line search alpha, max atom move = 1 4.31565e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.666 | 10.666 | 10.666 | 0.0 | 85.94 Neigh | 0.34796 | 0.34796 | 0.34796 | 0.0 | 2.80 Comm | 0.368 | 0.368 | 0.368 | 0.0 | 2.97 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.001853 | 0.001853 | 0.001853 | 0.0 | 0.01 Other | | 1.027 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27672 ave 27672 max 27672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27672 Ave neighs/atom = 238.552 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493238 -233.69744 -233.69744 -19.452009 29.191822 -16.731881 -70.815969 -233.69744 0 493300 -233.69761 -233.69761 0.6694674 -2.7095796 -2.5751431 7.2931249 -233.69761 0 493400 -233.69761 -233.69761 -0.022645677 -0.64551688 0.81116318 -0.23358333 -233.69761 0 493500 -233.69761 -233.69761 -0.44569457 -0.49353385 -0.94128419 0.097734319 -233.69761 0 493600 -233.69761 -233.69761 -0.039203034 -0.045829402 -0.024506047 -0.047273653 -233.69761 0 493619 -233.69761 -233.69761 0.0016312664 0.015292272 0.01162001 -0.022018483 -233.69761 0 Loop time of 5.43885 on 1 procs for 381 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.697436514 -233.69761249 -233.69761249 Force two-norm initial, final = 0.17592 9.29502e-05 Force max component initial, final = 0.154587 4.80664e-05 Final line search alpha, max atom move = 1 4.80664e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6033 | 4.6033 | 4.6033 | 0.0 | 84.64 Neigh | 0.22346 | 0.22346 | 0.22346 | 0.0 | 4.11 Comm | 0.081601 | 0.081601 | 0.081601 | 0.0 | 1.50 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.01 Other | | 0.5296 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27690 ave 27690 max 27690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27690 Ave neighs/atom = 238.707 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493619 -233.68414 -233.68414 12.463789 -12.738339 -3.0872645 53.216971 -233.68414 0 493700 -233.68426 -233.68426 0.20089079 -0.19934492 0.015348867 0.78666841 -233.68426 0 493800 -233.68426 -233.68426 -0.0081073999 -0.074410354 0.15437118 -0.10428302 -233.68426 0 493900 -233.68426 -233.68426 -0.051186603 -0.086449828 -0.1000485 0.032938524 -233.68426 0 494000 -233.68426 -233.68426 0.010902578 -0.012347614 -0.010765214 0.055820563 -233.68426 0 494100 -233.68426 -233.68426 0.040162406 -0.018243703 0.041649309 0.097081611 -233.68426 0 494200 -233.68426 -233.68426 0.00085161159 0.00075114099 -0.0043641352 0.006167829 -233.68426 0 494300 -233.68426 -233.68426 0.0029272053 0.0017529499 0.00090364809 0.0061250179 -233.68426 0 494400 -233.68426 -233.68426 0.00014085677 0.00090860705 -0.00053926097 5.3224244e-05 -233.68426 0 494439 -233.68426 -233.68426 -2.2577414e-06 1.2477262e-05 1.500945e-05 -3.4259937e-05 -233.68426 0 Loop time of 11.1108 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.684143344 -233.684257131 -233.684257131 Force two-norm initial, final = 0.124289 1.12614e-07 Force max component initial, final = 0.116164 7.47815e-08 Final line search alpha, max atom move = 1 7.47815e-08 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7777 | 9.7777 | 9.7777 | 0.0 | 88.00 Neigh | 0.11618 | 0.11618 | 0.11618 | 0.0 | 1.05 Comm | 0.23346 | 0.23346 | 0.23346 | 0.0 | 2.10 Output | 0.016638 | 0.016638 | 0.016638 | 0.0 | 0.15 Modify | 0.0016444 | 0.0016444 | 0.0016444 | 0.0 | 0.01 Other | | 0.9652 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27676 ave 27676 max 27676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27676 Ave neighs/atom = 238.586 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 : 494439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494439 -233.64107 -233.64107 42.865251 -62.621281 19.759301 171.45773 -233.64107 0 494500 -233.64187 -233.64187 -1.2788454 -2.7026329 -7.2955457 6.1616423 -233.64187 0 494600 -233.64192 -233.64192 0.7200083 -0.61522299 0.90333903 1.8719089 -233.64192 0 494700 -233.64192 -233.64192 0.16532332 0.3104538 -0.016667027 0.2021832 -233.64192 0 494800 -233.64192 -233.64192 -0.010287555 -0.29973396 -0.58288707 0.85175836 -233.64192 0 494900 -233.64192 -233.64192 -0.05427951 -0.10511933 -0.086627081 0.028907883 -233.64192 0 495000 -233.64192 -233.64192 2.6154606e-05 -0.0019427905 0.0014273891 0.00059386524 -233.64192 0 495100 -233.64192 -233.64192 1.5425718e-06 9.2357855e-06 1.0160181e-05 -1.4768251e-05 -233.64192 0 495200 -233.64192 -233.64192 -2.0008234e-08 -1.0835493e-07 -2.161684e-07 2.6449863e-07 -233.64192 0 495300 -233.64192 -233.64192 8.1113985e-10 4.303368e-09 5.9527143e-10 -2.4652199e-09 -233.64192 0 495400 -233.64192 -233.64192 -3.228479e-09 -2.4972957e-09 -2.8453393e-09 -4.3428021e-09 -233.64192 0 495418 -233.64192 -233.64192 -3.3690122e-10 3.314297e-10 -1.835316e-09 4.931826e-10 -233.64192 0 Loop time of 13.6638 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 = -233.641071507 -233.641920522 -233.641920522 Force two-norm initial, final = 0.411311 5.21106e-12 Force max component initial, final = 0.374275 4.00651e-12 Final line search alpha, max atom move = 1 4.00651e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.846 | 11.846 | 11.846 | 0.0 | 86.70 Neigh | 0.46658 | 0.46658 | 0.46658 | 0.0 | 3.41 Comm | 0.45539 | 0.45539 | 0.45539 | 0.0 | 3.33 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0019989 | 0.0019989 | 0.0019989 | 0.0 | 0.01 Other | | 0.8931 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27688 ave 27688 max 27688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27688 Ave neighs/atom = 238.69 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495418 -233.57401 -233.57401 67.724305 -98.056903 27.653203 273.57661 -233.57401 0 495500 -233.57601 -233.57601 5.3723778 4.3909127 8.7868078 2.9394128 -233.57601 0 495600 -233.57605 -233.57605 0.099501796 0.69756592 -1.0278723 0.62881178 -233.57605 0 495700 -233.57605 -233.57605 -0.0068714303 0.058712453 -0.18823679 0.10891005 -233.57605 0 495800 -233.57605 -233.57605 -0.00021046404 -0.0006262214 0.00019614652 -0.00020131724 -233.57605 0 495900 -233.57605 -233.57605 0.0010944887 0.0011433482 0.00040220661 0.0017379111 -233.57605 0 495939 -233.57605 -233.57605 -8.5800858e-05 -0.00014450357 -6.3407301e-06 -0.00010655828 -233.57605 0 Loop time of 7.57159 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.574012039 -233.576049 -233.576049 Force two-norm initial, final = 0.653415 3.92893e-07 Force max component initial, final = 0.597255 3.15591e-07 Final line search alpha, max atom move = 1 3.15591e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4549 | 6.4549 | 6.4549 | 0.0 | 85.25 Neigh | 0.48424 | 0.48424 | 0.48424 | 0.0 | 6.40 Comm | 0.22728 | 0.22728 | 0.22728 | 0.0 | 3.00 Output | 0.020641 | 0.020641 | 0.020641 | 0.0 | 0.27 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.01 Other | | 0.3835 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495939 -233.49117 -233.49117 85.232125 -127.09396 37.35823 345.43211 -233.49117 0 496000 -233.49423 -233.49423 -7.0526461 -4.7899159 -10.286619 -6.0814032 -233.49423 0 496100 -233.49433 -233.49433 -0.21064774 0.12027372 -0.31704496 -0.43517198 -233.49433 0 496200 -233.49434 -233.49434 0.46267244 0.43505338 -0.32851458 1.2814785 -233.49434 0 496300 -233.49434 -233.49434 -0.0011107604 -0.0041229211 -0.0058016883 0.0065923282 -233.49434 0 496400 -233.49434 -233.49434 0.00041843811 0.0043472468 -0.0031612125 6.928001e-05 -233.49434 0 496500 -233.49434 -233.49434 8.8474413e-06 -4.2850696e-05 3.5389643e-05 3.4003378e-05 -233.49434 0 496600 -233.49434 -233.49434 7.7656693e-07 6.8461332e-07 1.5720787e-06 7.3008741e-08 -233.49434 0 496700 -233.49434 -233.49434 3.2281764e-08 4.1835931e-07 -3.9017215e-07 6.865814e-08 -233.49434 0 496794 -233.49434 -233.49434 -1.2824319e-09 4.977327e-09 -1.4039831e-09 -7.4206397e-09 -233.49434 0 Loop time of 11.9445 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.49116949 -233.494335498 -233.494335498 Force two-norm initial, final = 0.827716 2.49627e-11 Force max component initial, final = 0.754257 1.62009e-11 Final line search alpha, max atom move = 1 1.62009e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.376 | 10.376 | 10.376 | 0.0 | 86.87 Neigh | 0.47863 | 0.47863 | 0.47863 | 0.0 | 4.01 Comm | 0.2894 | 0.2894 | 0.2894 | 0.0 | 2.42 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0016916 | 0.0016916 | 0.0016916 | 0.0 | 0.01 Other | | 0.7985 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496794 -233.40101 -233.40101 94.569274 -141.82773 41.066792 384.46876 -233.40101 0 496800 -233.40353 -233.40353 32.543115 56.430731 8.9784562 32.220156 -233.40353 0 496900 -233.40479 -233.40479 -4.3133538 8.2329694 -13.05886 -8.1141709 -233.40479 0 497000 -233.40481 -233.40481 -0.32845498 -0.46988853 -0.75149137 0.23601498 -233.40481 0 497100 -233.40481 -233.40481 -0.25825015 -0.98389977 0.20315763 0.0059916864 -233.40481 0 497200 -233.40481 -233.40481 -0.60224966 -0.9640314 -0.072142854 -0.77057474 -233.40481 0 497300 -233.40481 -233.40481 -0.0028762397 -0.0054893631 -0.016876217 0.013736861 -233.40481 0 497400 -233.40481 -233.40481 0.0031059601 0.0079645528 -0.0011997456 0.002553073 -233.40481 0 497500 -233.40481 -233.40481 -5.4884398e-06 -2.2005473e-08 3.8348845e-06 -2.0278198e-05 -233.40481 0 497541 -233.40481 -233.40481 -7.1578557e-10 -7.9062808e-07 8.4362728e-07 -5.5146557e-08 -233.40481 0 Loop time of 10.6143 on 1 procs for 747 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.401007751 -233.404812058 -233.404812058 Force two-norm initial, final = 0.921246 1.38983e-08 Force max component initial, final = 0.839688 3.19318e-09 Final line search alpha, max atom move = 1 3.19318e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0673 | 9.0673 | 9.0673 | 0.0 | 85.43 Neigh | 0.55887 | 0.55887 | 0.55887 | 0.0 | 5.27 Comm | 0.26009 | 0.26009 | 0.26009 | 0.0 | 2.45 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0015421 | 0.0015421 | 0.0015421 | 0.0 | 0.01 Other | | 0.7261 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27637 ave 27637 max 27637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27637 Ave neighs/atom = 238.25 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 : 497541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497541 -233.31089 -233.31089 91.808458 -149.40599 40.123819 384.70754 -233.31089 0 497600 -233.31459 -233.31459 -0.73373017 5.037068 3.3602265 -10.598485 -233.31459 0 497700 -233.31469 -233.31469 0.29291792 -0.24076089 0.11422581 1.0052888 -233.31469 0 497800 -233.31469 -233.31469 -0.45291457 0.17191433 -1.4344365 -0.096221554 -233.31469 0 497900 -233.31469 -233.31469 -0.0062808445 -0.017468404 -0.008705539 0.0073314098 -233.31469 0 498000 -233.31469 -233.31469 0.026562775 0.0032942981 -0.0020753716 0.078469398 -233.31469 0 498100 -233.31469 -233.31469 -0.0007730016 0.0036918856 0.0038468175 -0.0098577079 -233.31469 0 498200 -233.31469 -233.31469 4.5811569e-05 7.3766346e-05 5.9436128e-05 4.2322331e-06 -233.31469 0 498300 -233.31469 -233.31469 -6.792438e-08 -4.0055937e-07 -5.0632685e-08 2.4741891e-07 -233.31469 0 498396 -233.31469 -233.31469 8.1474937e-09 2.2676733e-09 1.1874947e-08 1.0299861e-08 -233.31469 0 Loop time of 12.0364 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.310890709 -233.314686884 -233.314686884 Force two-norm initial, final = 0.927826 3.49274e-11 Force max component initial, final = 0.840432 2.59458e-11 Final line search alpha, max atom move = 1 2.59458e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.546 | 10.546 | 10.546 | 0.0 | 87.62 Neigh | 0.43521 | 0.43521 | 0.43521 | 0.0 | 3.62 Comm | 0.20426 | 0.20426 | 0.20426 | 0.0 | 1.70 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.022048 | 0.022048 | 0.022048 | 0.0 | 0.18 Other | | 0.8283 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27621 ave 27621 max 27621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27621 Ave neighs/atom = 238.112 Neighbor list builds = 96 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 : 498396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498396 -233.22623 -233.22623 89.778861 -142.49217 39.491819 372.33694 -233.22623 0 498400 -233.22822 -233.22822 -305.84082 -182.05362 -503.05646 -232.41239 -233.22822 0 498500 -233.22965 -233.22965 -0.75163639 -0.37292308 -1.3046452 -0.57734093 -233.22965 0 498600 -233.22965 -233.22965 0.38540804 -0.71221322 1.7197367 0.1487006 -233.22965 0 498700 -233.22965 -233.22965 0.080882112 0.40641074 0.22778911 -0.39155351 -233.22965 0 498800 -233.22966 -233.22966 0.0029921762 0.0048492076 0.011064929 -0.006937608 -233.22966 0 498900 -233.22966 -233.22966 0.0012558633 0.0014795938 0.00088291353 0.0014050825 -233.22966 0 499000 -233.22966 -233.22966 3.1903908e-05 9.4806465e-05 5.599796e-05 -5.5092701e-05 -233.22966 0 499058 -233.22966 -233.22966 -1.9889261e-06 -2.8332477e-06 -1.1143152e-06 -2.0192155e-06 -233.22966 0 Loop time of 9.49173 on 1 procs for 662 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.226230696 -233.229655737 -233.229655737 Force two-norm initial, final = 0.895846 1.01367e-08 Force max component initial, final = 0.813616 6.19398e-09 Final line search alpha, max atom move = 1 6.19398e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.058 | 8.058 | 8.058 | 0.0 | 84.90 Neigh | 0.64362 | 0.64362 | 0.64362 | 0.0 | 6.78 Comm | 0.33295 | 0.33295 | 0.33295 | 0.0 | 3.51 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0013914 | 0.0013914 | 0.0013914 | 0.0 | 0.01 Other | | 0.4555 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27775 ave 27775 max 27775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27775 Ave neighs/atom = 239.44 Neighbor list builds = 101 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 : 499058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499058 -233.15136 -233.15136 79.255434 -127.73792 34.529682 330.97454 -233.15136 0 499100 -233.15393 -233.15393 -9.4295287 -23.372218 -6.9107973 1.994429 -233.15393 0 499200 -233.15407 -233.15407 0.082262875 6.9551023 -2.8789089 -3.8294048 -233.15407 0 499300 -233.15408 -233.15408 0.83739459 1.0695251 0.74463316 0.69802552 -233.15408 0 499400 -233.15408 -233.15408 0.078642534 -0.065111464 0.086260632 0.21477843 -233.15408 0 499500 -233.15408 -233.15408 0.0028655216 -0.0032461518 -0.014379596 0.026222313 -233.15408 0 499600 -233.15408 -233.15408 -0.0015183352 -0.00097465125 -0.0016816705 -0.0018986839 -233.15408 0 499700 -233.15408 -233.15408 -2.028022e-05 2.4705293e-05 -0.00013655274 5.1006785e-05 -233.15408 0 499702 -233.15408 -233.15408 3.5821481e-06 0.00017404623 4.1714491e-05 -0.00020501428 -233.15408 0 Loop time of 9.40037 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.151361788 -233.154076273 -233.154076273 Force two-norm initial, final = 0.79716 6.87571e-07 Force max component initial, final = 0.723418 4.48065e-07 Final line search alpha, max atom move = 1 4.48065e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7874 | 7.7874 | 7.7874 | 0.0 | 82.84 Neigh | 0.65291 | 0.65291 | 0.65291 | 0.0 | 6.95 Comm | 0.33832 | 0.33832 | 0.33832 | 0.0 | 3.60 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0013149 | 0.0013149 | 0.0013149 | 0.0 | 0.01 Other | | 0.6202 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27757 ave 27757 max 27757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27757 Ave neighs/atom = 239.284 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 : 499702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499702 -233.08916 -233.08916 65.907953 -105.98879 28.634591 275.07806 -233.08916 0 499800 -233.09102 -233.09102 2.0146191 5.4726787 0.45221915 0.11895942 -233.09102 0 499900 -233.09104 -233.09104 0.13048531 -1.2632526 0.42478719 1.2299213 -233.09104 0 500000 -233.09104 -233.09104 -0.0031178687 -0.012572435 -0.0016862513 0.0049050799 -233.09104 0 500060 -233.09104 -233.09104 0.0019797682 0.0023679828 0.0015002027 0.0020711191 -233.09104 0 Loop time of 5.39468 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.08916207 -233.09104005 -233.09104005 Force two-norm initial, final = 0.662593 1.12058e-05 Force max component initial, final = 0.601386 5.17873e-06 Final line search alpha, max atom move = 1 5.17873e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2519 | 4.2519 | 4.2519 | 0.0 | 78.82 Neigh | 0.69904 | 0.69904 | 0.69904 | 0.0 | 12.96 Comm | 0.16987 | 0.16987 | 0.16987 | 0.0 | 3.15 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.01 Other | | 0.273 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27750 ave 27750 max 27750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27750 Ave neighs/atom = 239.224 Neighbor list builds = 102 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500060 -233.04156 -233.04156 54.324012 -74.927453 24.954079 212.94541 -233.04156 0 500100 -233.04263 -233.04263 -3.0937947 -4.311794 -2.3240977 -2.6454926 -233.04263 0 500200 -233.04268 -233.04268 -0.070109496 -0.024127584 -0.31841157 0.13221067 -233.04268 0 500300 -233.04268 -233.04268 0.05075841 -0.12463651 0.017492919 0.25941882 -233.04268 0 500400 -233.04268 -233.04268 0.050204328 -0.18513544 0.081492168 0.25425626 -233.04268 0 500500 -233.04268 -233.04268 0.0093673957 -0.015903587 0.18310783 -0.13910206 -233.04268 0 500600 -233.04268 -233.04268 -0.00019456315 0.0057859073 0.010732426 -0.017102023 -233.04268 0 500700 -233.04268 -233.04268 -0.0038275252 0.00044010718 -0.0020371277 -0.0098855551 -233.04268 0 500800 -233.04268 -233.04268 -0.0032311005 -0.0032135215 -0.0034587893 -0.0030209908 -233.04268 0 500900 -233.04268 -233.04268 4.6621233e-08 2.2219703e-07 1.500706e-07 -2.3240393e-07 -233.04268 0 500940 -233.04268 -233.04268 -2.6511726e-08 -3.7647546e-08 -2.6998927e-08 -1.4888705e-08 -233.04268 0 Loop time of 12.2233 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 = -233.041559227 -233.042678002 -233.042678002 Force two-norm initial, final = 0.508293 2.59897e-10 Force max component initial, final = 0.465644 8.23442e-11 Final line search alpha, max atom move = 1 8.23442e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.757 | 10.757 | 10.757 | 0.0 | 88.00 Neigh | 0.37138 | 0.37138 | 0.37138 | 0.0 | 3.04 Comm | 0.30991 | 0.30991 | 0.30991 | 0.0 | 2.54 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.0017781 | 0.0017781 | 0.0017781 | 0.0 | 0.01 Other | | 0.7834 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27768 ave 27768 max 27768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27768 Ave neighs/atom = 239.379 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 : 500940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500940 -233.00972 -233.00972 35.259341 -55.761787 14.970093 146.56972 -233.00972 0 501000 -233.01022 -233.01022 -1.8166276 -1.0035182 -7.1929628 2.7465982 -233.01022 0 501100 -233.01024 -233.01024 -0.23905572 -0.30842432 -0.18876021 -0.21998263 -233.01024 0 501200 -233.01024 -233.01024 -0.1179058 -0.13567346 0.032096743 -0.25014068 -233.01024 0 501300 -233.01024 -233.01024 0.018543515 0.01867922 0.019919215 0.01703211 -233.01024 0 501400 -233.01024 -233.01024 2.6448288e-06 -1.4741617e-05 3.6590768e-05 -1.3914665e-05 -233.01024 0 501488 -233.01024 -233.01024 5.3428889e-08 1.5958647e-07 -4.655313e-08 4.7253325e-08 -233.01024 0 Loop time of 7.75807 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.009720291 -233.01023873 -233.01023873 Force two-norm initial, final = 0.352096 3.83055e-10 Force max component initial, final = 0.320554 3.49083e-10 Final line search alpha, max atom move = 1 3.49083e-10 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4959 | 6.4959 | 6.4959 | 0.0 | 83.73 Neigh | 0.42108 | 0.42108 | 0.42108 | 0.0 | 5.43 Comm | 0.25538 | 0.25538 | 0.25538 | 0.0 | 3.29 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.01 Other | | 0.5844 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27782 ave 27782 max 27782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27782 Ave neighs/atom = 239.5 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501488 -232.99425 -232.99425 17.248579 -26.526085 7.3175175 70.954303 -232.99425 0 501500 -232.99435 -232.99435 -1.341133 -8.1835169 1.3868274 2.7732906 -232.99435 0 501600 -232.99437 -232.99437 -3.2140526 -3.8711214 -5.1212842 -0.64975229 -232.99437 0 501700 -232.99438 -232.99438 0.46143152 0.47862404 -0.21563724 1.1213078 -232.99438 0 501800 -232.99438 -232.99438 0.042676668 0.42586622 -0.40251877 0.10468255 -232.99438 0 501900 -232.99438 -232.99438 -0.003673263 0.08795558 0.047795507 -0.14677088 -232.99438 0 502000 -232.99438 -232.99438 -0.016995904 -0.0021880274 -0.0094116425 -0.039388042 -232.99438 0 502100 -232.99438 -232.99438 -0.044721063 -0.035621272 0.0031269756 -0.10166889 -232.99438 0 502200 -232.99438 -232.99438 0.001488256 0.008651481 0.028675317 -0.03286203 -232.99438 0 502300 -232.99438 -232.99438 -2.8078752e-06 -8.7374248e-05 2.1801875e-05 5.7148747e-05 -232.99438 0 502400 -232.99438 -232.99438 4.3530135e-09 3.8276078e-09 2.9042958e-09 6.327137e-09 -232.99438 0 502500 -232.99438 -232.99438 -5.6951058e-09 -3.9311088e-09 -9.7667582e-09 -3.3874506e-09 -232.99438 0 502540 -232.99438 -232.99438 7.7133898e-10 1.1436162e-10 4.8395982e-10 1.7156955e-09 -232.99438 0 Loop time of 14.2749 on 1 procs for 1052 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 = -232.994247636 -232.994377974 -232.994377974 Force two-norm initial, final = 0.170382 4.29368e-12 Force max component initial, final = 0.155197 3.75266e-12 Final line search alpha, max atom move = 1 3.75266e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.945 | 12.945 | 12.945 | 0.0 | 90.68 Neigh | 0.16034 | 0.16034 | 0.16034 | 0.0 | 1.12 Comm | 0.23426 | 0.23426 | 0.23426 | 0.0 | 1.64 Output | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.00 Modify | 0.0021365 | 0.0021365 | 0.0021365 | 0.0 | 0.01 Other | | 0.9327 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27784 ave 27784 max 27784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27784 Ave neighs/atom = 239.517 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 : 502540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502540 -232.99535 -232.99535 -2.5960658 1.5490868 -1.1308924 -8.2063919 -232.99535 0 502600 -232.99536 -232.99536 -1.3228886 -1.7631304 0.35819377 -2.5637293 -232.99536 0 502700 -232.99537 -232.99537 -0.84292531 -1.1430292 -0.50069884 -0.88504793 -232.99537 0 502800 -232.99537 -232.99537 0.57427724 0.14787446 0.89131027 0.68364698 -232.99537 0 502900 -232.99537 -232.99537 -0.086079653 -0.34975082 0.34784382 -0.25633196 -232.99537 0 503000 -232.99537 -232.99537 -0.0062116788 -0.0030612429 -0.0078285372 -0.0077452563 -232.99537 0 503100 -232.99537 -232.99537 -0.00056270444 6.2508266e-05 -0.0042021665 0.0024515449 -232.99537 0 503200 -232.99537 -232.99537 -7.9342883e-06 -4.5430611e-06 -1.8771108e-05 -4.8869566e-07 -232.99537 0 503300 -232.99537 -232.99537 1.7682532e-06 1.7746696e-06 1.7748065e-06 1.7552835e-06 -232.99537 0 503400 -232.99537 -232.99537 -2.3042362e-09 -3.2097891e-09 -3.0683338e-09 -6.3458556e-10 -232.99537 0 503427 -232.99537 -232.99537 2.2757673e-09 3.1787458e-09 6.6533255e-10 2.9832237e-09 -232.99537 0 Loop time of 11.9516 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 = -232.995352888 -232.995366284 -232.995366284 Force two-norm initial, final = 0.0215508 1.06193e-11 Force max component initial, final = 0.0179507 6.95312e-12 Final line search alpha, max atom move = 1 6.95312e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.845 | 10.845 | 10.845 | 0.0 | 90.74 Neigh | 0.088197 | 0.088197 | 0.088197 | 0.0 | 0.74 Comm | 0.17949 | 0.17949 | 0.17949 | 0.0 | 1.50 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.0018001 | 0.0018001 | 0.0018001 | 0.0 | 0.02 Other | | 0.8367 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27801 ave 27801 max 27801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27801 Ave neighs/atom = 239.664 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 : 503427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503427 -233.01328 -233.01328 -15.726904 33.885091 -7.5610108 -73.504792 -233.01328 0 503500 -233.01343 -233.01343 -0.18700666 0.50863217 -0.78721307 -0.28243906 -233.01343 0 503600 -233.01343 -233.01343 0.38844298 0.10157734 0.39318631 0.6705653 -233.01343 0 503700 -233.01343 -233.01343 0.028810967 0.12641404 -0.079971025 0.039989883 -233.01343 0 503800 -233.01343 -233.01343 0.29884181 0.3068982 0.33375827 0.25586896 -233.01343 0 503900 -233.01343 -233.01343 -8.2306881e-05 -0.00059436429 -0.0096919597 0.010039403 -233.01343 0 504000 -233.01343 -233.01343 -0.013632788 -0.008895337 -0.023004728 -0.0089983001 -233.01343 0 504100 -233.01343 -233.01343 -0.0042633499 -0.0013415803 -0.0046182341 -0.0068302354 -233.01343 0 504200 -233.01343 -233.01343 -0.0006811022 -0.0011885946 -0.00013252469 -0.00072218735 -233.01343 0 504300 -233.01343 -233.01343 -1.4592348e-09 -1.2200964e-09 1.0257838e-09 -4.1833918e-09 -233.01343 0 504400 -233.01343 -233.01343 -1.7038879e-08 -4.2329743e-08 3.244862e-09 -1.2031757e-08 -233.01343 0 504441 -233.01343 -233.01343 2.9138496e-09 2.7877509e-09 1.5329875e-09 4.4208105e-09 -233.01343 0 Loop time of 13.7474 on 1 procs for 1014 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 = -233.013278071 -233.01343381 -233.01343381 Force two-norm initial, final = 0.182236 1.22486e-11 Force max component initial, final = 0.160783 9.67019e-12 Final line search alpha, max atom move = 1 9.67019e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.188 | 12.188 | 12.188 | 0.0 | 88.66 Neigh | 0.21452 | 0.21452 | 0.21452 | 0.0 | 1.56 Comm | 0.36804 | 0.36804 | 0.36804 | 0.0 | 2.68 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.038692 | 0.038692 | 0.038692 | 0.0 | 0.28 Other | | 0.9376 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27799 ave 27799 max 27799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27799 Ave neighs/atom = 239.647 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 : 504441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504441 -233.04762 -233.04762 -36.677934 57.292222 -15.441772 -151.88425 -233.04762 0 504500 -233.04818 -233.04818 -0.051360757 -1.4815815 1.355582 -0.028082842 -233.04818 0 504600 -233.0482 -233.0482 -0.39435569 0.21521923 -0.26608579 -1.1322005 -233.0482 0 504700 -233.0482 -233.0482 0.27227292 0.4243781 0.1711209 0.22131976 -233.0482 0 504800 -233.0482 -233.0482 0.088652297 0.16214281 0.035666425 0.068147661 -233.0482 0 504900 -233.0482 -233.0482 0.0056364872 0.0073353125 0.0010448067 0.0085293423 -233.0482 0 505000 -233.0482 -233.0482 8.4543311e-07 1.5796557e-07 -8.5756584e-07 3.2358996e-06 -233.0482 0 505062 -233.0482 -233.0482 -1.021079e-05 -2.4588881e-05 -1.0817794e-05 4.774304e-06 -233.0482 0 Loop time of 8.58862 on 1 procs for 621 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.047622572 -233.048197908 -233.048197908 Force two-norm initial, final = 0.364453 6.0104e-08 Force max component initial, final = 0.332212 5.37725e-08 Final line search alpha, max atom move = 1 5.37725e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5635 | 7.5635 | 7.5635 | 0.0 | 88.06 Neigh | 0.26801 | 0.26801 | 0.26801 | 0.0 | 3.12 Comm | 0.21707 | 0.21707 | 0.21707 | 0.0 | 2.53 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.021661 | 0.021661 | 0.021661 | 0.0 | 0.25 Other | | 0.5181 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27803 ave 27803 max 27803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27803 Ave neighs/atom = 239.681 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 : 505062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505062 -233.09759 -233.09759 -51.965931 78.717776 -20.930085 -213.68548 -233.09759 0 505100 -233.09869 -233.09869 -0.058248123 2.7290602 -7.6254346 4.72163 -233.09869 0 505200 -233.09876 -233.09876 -1.9575432 0.13975596 -6.458453 0.44606749 -233.09876 0 505300 -233.09876 -233.09876 -0.32437646 -0.071004212 -0.1961637 -0.70596146 -233.09876 0 505400 -233.09876 -233.09876 -0.23768994 -0.1744423 -0.21265915 -0.32596837 -233.09876 0 505500 -233.09876 -233.09876 -0.18254039 -0.20685517 0.0036796353 -0.34444563 -233.09876 0 505600 -233.09876 -233.09876 0.019531698 -0.0044548502 0.00082415111 0.062225795 -233.09876 0 505700 -233.09876 -233.09876 -0.027967222 -0.036372621 -0.02224326 -0.025285786 -233.09876 0 505800 -233.09876 -233.09876 -3.9421764e-05 0.00032660924 0.00034807889 -0.00079295342 -233.09876 0 505900 -233.09876 -233.09876 4.5950712e-08 7.522088e-08 7.1430296e-08 -8.7990412e-09 -233.09876 0 505980 -233.09876 -233.09876 -2.9430697e-09 2.2536101e-08 2.0957937e-09 -3.3461103e-08 -233.09876 0 Loop time of 12.6736 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 = -233.09759105 -233.098764879 -233.098764879 Force two-norm initial, final = 0.511546 1.18223e-10 Force max component initial, final = 0.467333 7.31834e-11 Final line search alpha, max atom move = 1 7.31834e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.294 | 11.294 | 11.294 | 0.0 | 89.12 Neigh | 0.37403 | 0.37403 | 0.37403 | 0.0 | 2.95 Comm | 0.23398 | 0.23398 | 0.23398 | 0.0 | 1.85 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.001817 | 0.001817 | 0.001817 | 0.0 | 0.01 Other | | 0.7691 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27824 ave 27824 max 27824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27824 Ave neighs/atom = 239.862 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 : 505980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505980 -233.16183 -233.16183 -63.648347 103.9253 -24.283887 -270.58646 -233.16183 0 506000 -233.16344 -233.16344 37.924383 79.438762 23.212964 11.121422 -233.16344 0 506100 -233.1637 -233.1637 -1.85751 -3.8947088 -0.54427986 -1.1335414 -233.1637 0 506200 -233.16374 -233.16374 -0.48385625 -0.52350449 0.12629861 -1.0543629 -233.16374 0 506300 -233.16374 -233.16374 0.30616283 0.32248606 0.36929458 0.22670785 -233.16374 0 506400 -233.16374 -233.16374 -0.016554977 -0.098244049 -0.014146734 0.062725852 -233.16374 0 506500 -233.16374 -233.16374 0.067724588 0.069720702 0.046154247 0.087298815 -233.16374 0 506600 -233.16374 -233.16374 -0.0047492014 0.021406826 -0.010947379 -0.024707052 -233.16374 0 506700 -233.16374 -233.16374 0.00018213065 0.00092690765 -0.0006522767 0.00027176099 -233.16374 0 506800 -233.16374 -233.16374 -6.4652665e-08 -2.1278499e-06 1.8307434e-06 1.0314844e-07 -233.16374 0 506807 -233.16374 -233.16374 8.1558998e-07 4.8525917e-06 5.6927665e-06 -8.0985883e-06 -233.16374 0 Loop time of 11.6473 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 = -233.161825602 -233.163737012 -233.163737012 Force two-norm initial, final = 0.650478 2.41919e-08 Force max component initial, final = 0.591679 1.77101e-08 Final line search alpha, max atom move = 1 1.77101e-08 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7571 | 9.7571 | 9.7571 | 0.0 | 83.77 Neigh | 0.55813 | 0.55813 | 0.55813 | 0.0 | 4.79 Comm | 0.30602 | 0.30602 | 0.30602 | 0.0 | 2.63 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.0016823 | 0.0016823 | 0.0016823 | 0.0 | 0.01 Other | | 1.024 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27825 ave 27825 max 27825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27825 Ave neighs/atom = 239.871 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 : 506807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506807 -233.23831 -233.23831 -80.538022 119.46523 -34.416152 -326.66314 -233.23831 0 506900 -233.241 -233.241 -5.6942245 0.41186421 -3.4312299 -14.063308 -233.241 0 507000 -233.24104 -233.24104 -0.17755534 -1.3696394 -0.058735967 0.89570932 -233.24104 0 507100 -233.24105 -233.24105 -0.14587312 0.57729334 -0.12447445 -0.89043825 -233.24105 0 507200 -233.24105 -233.24105 -0.87905459 0.078574987 -1.1644264 -1.5513123 -233.24105 0 507300 -233.24105 -233.24105 -0.34556572 -0.43832406 -0.24389193 -0.35448117 -233.24105 0 507400 -233.24105 -233.24105 -0.005807364 0.1011101 -0.1921265 0.073594303 -233.24105 0 507500 -233.24105 -233.24105 -0.029819535 -0.040466719 -0.01424275 -0.034749135 -233.24105 0 507600 -233.24105 -233.24105 -0.0011678836 -0.008969298 0.010010855 -0.0045452079 -233.24105 0 507700 -233.24105 -233.24105 -5.8989793e-07 3.6987071e-05 -2.8234394e-06 -3.5933326e-05 -233.24105 0 507800 -233.24105 -233.24105 1.6413256e-09 -2.5379108e-07 -5.1354677e-07 7.7226182e-07 -233.24105 0 507900 -233.24105 -233.24105 -2.801868e-09 -1.3580284e-09 -8.4711474e-10 -6.2004607e-09 -233.24105 0 508000 -233.24105 -233.24105 -2.1598405e-09 -1.6758893e-10 -6.9848073e-09 6.7287482e-10 -233.24105 0 508043 -233.24105 -233.24105 4.0097809e-10 -2.2952305e-10 1.746542e-09 -3.1408469e-10 -233.24105 0 Loop time of 17.3389 on 1 procs for 1236 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.238312961 -233.241054703 -233.241054703 Force two-norm initial, final = 0.780945 4.0523e-12 Force max component initial, final = 0.714155 3.8177e-12 Final line search alpha, max atom move = 1 3.8177e-12 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.857 | 14.857 | 14.857 | 0.0 | 85.68 Neigh | 0.78253 | 0.78253 | 0.78253 | 0.0 | 4.51 Comm | 0.54739 | 0.54739 | 0.54739 | 0.0 | 3.16 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.00 Modify | 0.0025215 | 0.0025215 | 0.0025215 | 0.0 | 0.01 Other | | 1.149 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27825 ave 27825 max 27825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27825 Ave neighs/atom = 239.871 Neighbor list builds = 155 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 : 508043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508043 -233.32393 -233.32393 -89.330069 128.93731 -37.906223 -359.0213 -233.32393 0 508100 -233.32713 -233.32713 13.829133 13.2123 20.018716 8.2563824 -233.32713 0 508200 -233.32727 -233.32727 7.8750964 5.7909311 12.795206 5.0391521 -233.32727 0 508300 -233.3273 -233.3273 2.0108955 3.5655221 0.66253582 1.8046287 -233.3273 0 508400 -233.32731 -233.32731 0.03830055 -0.30007356 -0.0085956648 0.42357087 -233.32731 0 508500 -233.32731 -233.32731 -0.091733523 0.061264839 -0.065726525 -0.27073888 -233.32731 0 508600 -233.32731 -233.32731 0.01800694 0.035709876 -0.039762719 0.058073662 -233.32731 0 508700 -233.32731 -233.32731 -0.036402685 -0.0031715271 -0.042958765 -0.063077762 -233.32731 0 508800 -233.32731 -233.32731 -0.0026435744 0.0013538454 -0.012170303 0.0028857347 -233.32731 0 508900 -233.32731 -233.32731 -4.3685649e-05 -4.6090751e-05 -1.7479531e-05 -6.7486664e-05 -233.32731 0 509000 -233.32731 -233.32731 8.1923597e-09 -5.8785775e-08 8.8180081e-08 -4.817226e-09 -233.32731 0 509100 -233.32731 -233.32731 -7.3044462e-10 -2.7577266e-09 9.2183549e-11 4.7420921e-10 -233.32731 0 509135 -233.32731 -233.32731 4.627122e-10 -1.8226656e-10 3.423418e-11 1.536169e-09 -233.32731 0 Loop time of 16.1358 on 1 procs for 1092 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.323926383 -233.327311769 -233.327311769 Force two-norm initial, final = 0.856723 3.68598e-12 Force max component initial, final = 0.784703 3.35792e-12 Final line search alpha, max atom move = 1 3.35792e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.506 | 13.506 | 13.506 | 0.0 | 83.70 Neigh | 1.3458 | 1.3458 | 1.3458 | 0.0 | 8.34 Comm | 0.53251 | 0.53251 | 0.53251 | 0.0 | 3.30 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.0022478 | 0.0022478 | 0.0022478 | 0.0 | 0.01 Other | | 0.7487 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 272 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509135 -233.41426 -233.41426 -90.078421 134.94203 -38.814573 -366.36272 -233.41426 0 509200 -233.41786 -233.41786 -11.159193 -20.501815 -5.7393191 -7.2364463 -233.41786 0 509300 -233.41794 -233.41794 -1.9303378 -2.0991273 -0.20617548 -3.4857107 -233.41794 0 509400 -233.41794 -233.41794 -0.15236918 -0.16412082 -0.41036098 0.11737427 -233.41794 0 509500 -233.41794 -233.41794 0.037875905 0.040959492 0.036156794 0.036511429 -233.41794 0 509600 -233.41794 -233.41794 -6.5324661e-05 -0.00094734136 -0.00076526474 0.0015166321 -233.41794 0 509700 -233.41794 -233.41794 0.00034380959 0.00033176037 0.00039713602 0.00030253239 -233.41794 0 509800 -233.41794 -233.41794 -2.7643942e-06 2.5470997e-06 -4.3288755e-06 -6.5114069e-06 -233.41794 0 509900 -233.41794 -233.41794 3.2373868e-08 2.9375675e-08 2.7229318e-08 4.0516612e-08 -233.41794 0 510000 -233.41794 -233.41794 -4.2997798e-09 -3.053945e-09 -4.8848917e-09 -4.9605026e-09 -233.41794 0 510100 -233.41794 -233.41794 -2.8885372e-09 -3.0955588e-09 -4.6204156e-09 -9.4963707e-10 -233.41794 0 510133 -233.41794 -233.41794 5.3559187e-10 5.5015861e-10 2.7880049e-12 1.053829e-09 -233.41794 0 Loop time of 13.7804 on 1 procs for 998 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.414261316 -233.417939213 -233.417939213 Force two-norm initial, final = 0.877368 3.08128e-12 Force max component initial, final = 0.800533 2.303e-12 Final line search alpha, max atom move = 1 2.303e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.039 | 12.039 | 12.039 | 0.0 | 87.36 Neigh | 0.39552 | 0.39552 | 0.39552 | 0.0 | 2.87 Comm | 0.37019 | 0.37019 | 0.37019 | 0.0 | 2.69 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.022499 | 0.022499 | 0.022499 | 0.0 | 0.16 Other | | 0.9526 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510133 -233.50336 -233.50336 -84.963532 132.34413 -37.422755 -349.81197 -233.50336 0 510200 -233.50677 -233.50677 -14.323603 -22.005416 -7.8941887 -13.071203 -233.50677 0 510300 -233.50685 -233.50685 -0.22434963 -0.17738339 0.34569277 -0.84135826 -233.50685 0 510400 -233.50685 -233.50685 -0.66776374 -1.0262339 -0.9385055 -0.038551782 -233.50685 0 510500 -233.50686 -233.50686 0.052331513 0.0034845926 0.09895286 0.054557087 -233.50686 0 510600 -233.50686 -233.50686 -0.13891095 -0.39337751 -0.046237542 0.022882199 -233.50686 0 510700 -233.50686 -233.50686 0.014414716 0.073848407 0.037193485 -0.067797745 -233.50686 0 510797 -233.50686 -233.50686 -0.027609943 -0.033163682 -0.014056801 -0.035609345 -233.50686 0 Loop time of 9.48091 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.503356445 -233.50685568 -233.50685568 Force two-norm initial, final = 0.8411 0.000120988 Force max component initial, final = 0.764164 7.77994e-05 Final line search alpha, max atom move = 1 7.77994e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9765 | 7.9765 | 7.9765 | 0.0 | 84.13 Neigh | 0.62358 | 0.62358 | 0.62358 | 0.0 | 6.58 Comm | 0.20306 | 0.20306 | 0.20306 | 0.0 | 2.14 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.01 Other | | 0.6762 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 111 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510797 -233.58387 -233.58387 -79.872146 114.72038 -35.878899 -318.45792 -233.58387 0 510800 -233.58425 -233.58425 11.38448 -212.14289 181.53904 64.757293 -233.58425 0 510900 -233.58673 -233.58673 -2.7810976 -8.0011133 -1.4389755 1.0967961 -233.58673 0 511000 -233.58674 -233.58674 -1.255436 -3.9925416 0.58049289 -0.3542594 -233.58674 0 511100 -233.58675 -233.58675 -0.63677937 0.67857984 -2.6699933 0.081075307 -233.58675 0 511200 -233.58675 -233.58675 -0.019383375 -0.016730824 -0.020187854 -0.021231447 -233.58675 0 511300 -233.58675 -233.58675 1.2819371e-05 -0.0013040215 0.0025358538 -0.0011933742 -233.58675 0 511400 -233.58675 -233.58675 3.6909228e-05 1.6869814e-05 6.1051093e-05 3.2806778e-05 -233.58675 0 511500 -233.58675 -233.58675 -2.0694838e-06 -8.5217486e-06 1.1922966e-05 -9.6096688e-06 -233.58675 0 511600 -233.58675 -233.58675 -2.8608705e-08 1.2477921e-07 -1.3204156e-07 -7.8563769e-08 -233.58675 0 511700 -233.58675 -233.58675 1.893048e-09 2.6039524e-09 1.5177386e-09 1.557453e-09 -233.58675 0 511800 -233.58675 -233.58675 9.9562832e-09 5.301025e-09 3.0702704e-08 -6.1348798e-09 -233.58675 0 511811 -233.58675 -233.58675 -3.4632951e-09 -3.4515003e-09 -6.7772675e-09 -1.6111749e-10 -233.58675 0 Loop time of 14.0182 on 1 procs for 1014 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.583866375 -233.586746275 -233.586746275 Force two-norm initial, final = 0.761374 1.9108e-11 Force max component initial, final = 0.695501 1.47996e-11 Final line search alpha, max atom move = 1 1.47996e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.03 | 12.03 | 12.03 | 0.0 | 85.82 Neigh | 0.52028 | 0.52028 | 0.52028 | 0.0 | 3.71 Comm | 0.28175 | 0.28175 | 0.28175 | 0.0 | 2.01 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.0020618 | 0.0020618 | 0.0020618 | 0.0 | 0.01 Other | | 1.184 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511811 -233.64774 -233.64774 -62.153818 88.843761 -29.426437 -245.87878 -233.64774 0 511900 -233.6495 -233.6495 -3.0062677 20.538969 -6.3469833 -23.210789 -233.6495 0 512000 -233.64953 -233.64953 0.62430327 -0.74249532 -1.0333778 3.6487829 -233.64953 0 512100 -233.64953 -233.64953 0.18344321 -0.2701218 -0.79860715 1.6190586 -233.64953 0 512200 -233.64953 -233.64953 -0.10490438 -0.10072915 -0.34502946 0.13104548 -233.64953 0 512300 -233.64953 -233.64953 -0.0045368379 0.038612573 0.041473776 -0.093696863 -233.64953 0 512400 -233.64953 -233.64953 0.0012211389 -0.0057955211 0.022141022 -0.012682085 -233.64953 0 512500 -233.64953 -233.64953 0.0075646253 -0.00024948089 0.0091552072 0.01378815 -233.64953 0 512600 -233.64953 -233.64953 0.00010729473 1.2424685e-05 9.5191955e-05 0.00021426755 -233.64953 0 512699 -233.64953 -233.64953 2.4133356e-06 -2.7647559e-05 9.5224247e-05 -6.0336682e-05 -233.64953 0 Loop time of 12.3892 on 1 procs for 888 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 = -233.647735307 -233.649530243 -233.649530243 Force two-norm initial, final = 0.589033 2.54015e-07 Force max component initial, final = 0.536871 2.07902e-07 Final line search alpha, max atom move = 1 2.07902e-07 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.937 | 10.937 | 10.937 | 0.0 | 88.28 Neigh | 0.5346 | 0.5346 | 0.5346 | 0.0 | 4.32 Comm | 0.21362 | 0.21362 | 0.21362 | 0.0 | 1.72 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0018215 | 0.0018215 | 0.0018215 | 0.0 | 0.01 Other | | 0.702 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512699 -233.68725 -233.68725 -36.842727 54.013538 -17.516223 -147.0255 -233.68725 0 512700 -233.68729 -233.68729 23.678005 38.113124 15.58321 17.337682 -233.68729 0 512800 -233.68792 -233.68792 -0.24221126 -1.2308566 -4.9193828 5.4236056 -233.68792 0 512900 -233.68793 -233.68793 -0.47455682 -0.33846196 -0.42426123 -0.66094725 -233.68793 0 513000 -233.68793 -233.68793 -0.15250059 -0.069651657 0.081021921 -0.46887203 -233.68793 0 513100 -233.68793 -233.68793 0.061087437 0.057308088 0.078580953 0.047373271 -233.68793 0 513200 -233.68793 -233.68793 0.040662932 0.013635061 0.061288933 0.047064801 -233.68793 0 513300 -233.68793 -233.68793 -2.798118e-05 0.00091806497 0.00056317873 -0.0015651872 -233.68793 0 513400 -233.68793 -233.68793 -0.0033039197 -0.00098487417 -0.0041074268 -0.0048194581 -233.68793 0 513401 -233.68793 -233.68793 0.00042975272 0.0015102038 -0.00010725862 -0.00011368706 -233.68793 0 Loop time of 9.87622 on 1 procs for 702 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.68724944 -233.687934897 -233.687934897 Force two-norm initial, final = 0.353557 3.65517e-06 Force max component initial, final = 0.320971 3.29618e-06 Final line search alpha, max atom move = 1 3.29618e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.582 | 8.582 | 8.582 | 0.0 | 86.90 Neigh | 0.48254 | 0.48254 | 0.48254 | 0.0 | 4.89 Comm | 0.18359 | 0.18359 | 0.18359 | 0.0 | 1.86 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0014036 | 0.0014036 | 0.0014036 | 0.0 | 0.01 Other | | 0.6263 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27682 ave 27682 max 27682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27682 Ave neighs/atom = 238.638 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 : 513401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513401 -233.69691 -233.69691 -7.3294176 7.9241011 5.6939501 -35.606304 -233.69691 0 513500 -233.69698 -233.69698 0.36253234 0.29955252 0.51768936 0.27035513 -233.69698 0 513600 -233.69698 -233.69698 0.16124506 0.37873402 0.1404685 -0.035467346 -233.69698 0 513700 -233.69698 -233.69698 0.020990493 0.013115496 0.03734418 0.012511802 -233.69698 0 513800 -233.69698 -233.69698 0.0075238182 0.016588655 0.011262257 -0.0052794568 -233.69698 0 513900 -233.69698 -233.69698 2.3722275e-07 3.3487901e-07 -1.4875974e-06 1.8643866e-06 -233.69698 0 513951 -233.69698 -233.69698 -1.4349696e-08 7.9867575e-08 -9.8066839e-08 -2.4849825e-08 -233.69698 0 Loop time of 7.45624 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.696908326 -233.696978308 -233.696978308 Force two-norm initial, final = 0.0847208 2.99992e-10 Force max component initial, final = 0.0777243 2.14063e-10 Final line search alpha, max atom move = 1 2.14063e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6687 | 6.6687 | 6.6687 | 0.0 | 89.44 Neigh | 0.15456 | 0.15456 | 0.15456 | 0.0 | 2.07 Comm | 0.071969 | 0.071969 | 0.071969 | 0.0 | 0.97 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.01 Other | | 0.5597 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27679 ave 27679 max 27679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27679 Ave neighs/atom = 238.612 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 : 513951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513951 -233.67527 -233.67527 21.386761 -38.655624 15.954907 86.861 -233.67527 0 514000 -233.6755 -233.6755 1.1631272 0.35904996 1.5648623 1.5654694 -233.6755 0 514100 -233.67551 -233.67551 -0.87679307 -1.6963904 -0.37099031 -0.56299852 -233.67551 0 514200 -233.67552 -233.67552 0.033134653 -0.019688084 -0.39294843 0.51204047 -233.67552 0 514300 -233.67552 -233.67552 -0.86702656 -0.71207238 -0.96757381 -0.9214335 -233.67552 0 514400 -233.67552 -233.67552 0.0022555991 0.0074076969 0.0013961822 -0.0020370818 -233.67552 0 514401 -233.67552 -233.67552 -0.0014320367 -0.019935929 0.0091835721 0.0064562467 -233.67552 0 Loop time of 6.14427 on 1 procs for 450 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.67526978 -233.67551645 -233.67551645 Force two-norm initial, final = 0.216118 5.65085e-05 Force max component initial, final = 0.189603 4.35229e-05 Final line search alpha, max atom move = 1 4.35229e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3911 | 5.3911 | 5.3911 | 0.0 | 87.74 Neigh | 0.1452 | 0.1452 | 0.1452 | 0.0 | 2.36 Comm | 0.16482 | 0.16482 | 0.16482 | 0.0 | 2.68 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.01 Other | | 0.4421 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27676 ave 27676 max 27676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27676 Ave neighs/atom = 238.586 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 : 514401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514401 -233.62553 -233.62553 47.862444 -84.943232 29.716554 198.81401 -233.62553 0 514500 -233.62665 -233.62665 -0.67281045 -0.48523049 0.0057419341 -1.5389428 -233.62665 0 514600 -233.62666 -233.62666 0.10288088 0.14976502 0.21698308 -0.058105459 -233.62666 0 514700 -233.62666 -233.62666 0.08348852 -0.10323704 0.15927435 0.19442825 -233.62666 0 514800 -233.62666 -233.62666 -0.07877205 0.15044542 -0.73584918 0.34908761 -233.62666 0 514900 -233.62666 -233.62666 0.030147151 0.051087266 0.005546586 0.033807599 -233.62666 0 515000 -233.62666 -233.62666 0.038697729 0.038356926 -0.021843845 0.099580107 -233.62666 0 515100 -233.62666 -233.62666 0.0040342547 -0.00096694806 0.0096981648 0.0033715472 -233.62666 0 515200 -233.62666 -233.62666 1.1000154e-05 -0.00014124171 0.00048013031 -0.00030588814 -233.62666 0 515300 -233.62666 -233.62666 -9.1407605e-08 -6.4679454e-08 -8.9530618e-09 -2.005903e-07 -233.62666 0 515343 -233.62666 -233.62666 2.7244169e-08 2.7024568e-08 2.7969694e-08 2.6738244e-08 -233.62666 0 Loop time of 12.9459 on 1 procs for 942 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.625532356 -233.62665756 -233.62665756 Force two-norm initial, final = 0.488126 1.95396e-10 Force max component initial, final = 0.434002 6.10591e-11 Final line search alpha, max atom move = 1 6.10591e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.513 | 11.513 | 11.513 | 0.0 | 88.93 Neigh | 0.36098 | 0.36098 | 0.36098 | 0.0 | 2.79 Comm | 0.27161 | 0.27161 | 0.27161 | 0.0 | 2.10 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.022263 | 0.022263 | 0.022263 | 0.0 | 0.17 Other | | 0.7775 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27656 ave 27656 max 27656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27656 Ave neighs/atom = 238.414 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 : 515343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515343 -233.55458 -233.55458 72.817021 -118.40055 41.696856 295.15476 -233.55458 0 515400 -233.5568 -233.5568 2.9501954 -8.2641696 16.003053 1.1117029 -233.5568 0 515500 -233.55688 -233.55688 4.7743666 5.3251498 1.7048343 7.2931156 -233.55688 0 515600 -233.5569 -233.5569 0.33575916 0.18949568 0.47026556 0.34751623 -233.5569 0 515700 -233.5569 -233.5569 0.19405142 0.2311596 0.22610148 0.12489318 -233.5569 0 515800 -233.5569 -233.5569 0.0010951741 0.0011815686 0.00064374064 0.0014602131 -233.5569 0 515900 -233.5569 -233.5569 0.00079449723 0.0016531178 0.00061575531 0.00011461857 -233.5569 0 516000 -233.5569 -233.5569 5.1656505e-06 -1.0083988e-06 1.484937e-05 1.65598e-06 -233.5569 0 516100 -233.5569 -233.5569 -3.32947e-07 -2.6706929e-06 6.2031747e-07 1.0515344e-06 -233.5569 0 516200 -233.5569 -233.5569 -5.6417873e-11 -6.6510051e-11 1.071931e-10 -2.0993667e-10 -233.5569 0 516211 -233.5569 -233.5569 6.2936955e-10 5.0097905e-10 6.3933587e-10 7.4779371e-10 -233.5569 0 Loop time of 12.3766 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.554579783 -233.556896071 -233.556896071 Force two-norm initial, final = 0.716796 3.577e-12 Force max component initial, final = 0.644389 1.63239e-12 Final line search alpha, max atom move = 1 1.63239e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.559 | 10.559 | 10.559 | 0.0 | 85.31 Neigh | 0.72367 | 0.72367 | 0.72367 | 0.0 | 5.85 Comm | 0.39181 | 0.39181 | 0.39181 | 0.0 | 3.17 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.0018413 | 0.0018413 | 0.0018413 | 0.0 | 0.01 Other | | 0.7 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27653 ave 27653 max 27653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27653 Ave neighs/atom = 238.388 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516211 -233.47098 -233.47098 85.584593 -136.09554 46.066345 346.78298 -233.47098 0 516300 -233.47422 -233.47422 -11.161769 -24.068099 -10.083544 0.66633565 -233.47422 0 516400 -233.47424 -233.47424 1.2860508 1.5223548 0.36696644 1.9688311 -233.47424 0 516500 -233.47424 -233.47424 -0.770985 -0.25552948 -2.850651 0.79322553 -233.47424 0 516600 -233.47424 -233.47424 -0.42272546 1.064497 -1.5182179 -0.81445542 -233.47424 0 516700 -233.47424 -233.47424 -0.023293975 -0.01480057 -0.039291281 -0.015790073 -233.47424 0 516800 -233.47424 -233.47424 -0.0061834744 -0.0070896281 -0.0087126372 -0.0027481579 -233.47424 0 516832 -233.47424 -233.47424 0.0030131599 0.0032217755 0.0019651813 0.0038525228 -233.47424 0 Loop time of 8.68537 on 1 procs for 621 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 = -233.470982008 -233.474239981 -233.474239981 Force two-norm initial, final = 0.839768 1.38991e-05 Force max component initial, final = 0.757247 8.41139e-06 Final line search alpha, max atom move = 1 8.41139e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4377 | 7.4377 | 7.4377 | 0.0 | 85.63 Neigh | 0.40353 | 0.40353 | 0.40353 | 0.0 | 4.65 Comm | 0.27572 | 0.27572 | 0.27572 | 0.0 | 3.17 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 0.01 Other | | 0.567 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27633 ave 27633 max 27633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27633 Ave neighs/atom = 238.216 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516832 -233.42285 -233.42285 47.661816 2.0718054 -58.794345 199.70799 -233.42285 0 516900 -233.42392 -233.42392 -2.3552361 -4.3323685 -1.3809594 -1.3523804 -233.42392 0 517000 -233.42396 -233.42396 -0.10726254 1.2660996 -1.615609 0.027721771 -233.42396 0 517100 -233.42396 -233.42396 -0.057982824 -0.062183199 -0.10091816 -0.010847111 -233.42396 0 517200 -233.42396 -233.42396 0.016283826 0.039039389 -0.012434632 0.022246721 -233.42396 0 517300 -233.42396 -233.42396 -0.040442016 0.046894355 -0.068155983 -0.10006442 -233.42396 0 517400 -233.42396 -233.42396 -0.013932215 -0.042634679 0.026571271 -0.025733235 -233.42396 0 517500 -233.42396 -233.42396 -0.0026053872 -0.018578315 0.0068691929 0.0038929604 -233.42396 0 517600 -233.42396 -233.42396 -1.6735953e-06 2.5669995e-05 -6.8110751e-06 -2.3879706e-05 -233.42396 0 517700 -233.42396 -233.42396 4.3508053e-09 -1.3223095e-08 9.0975052e-09 1.7178005e-08 -233.42396 0 517800 -233.42396 -233.42396 -1.3031569e-09 -1.1047118e-09 -3.4111461e-09 6.0638722e-10 -233.42396 0 517868 -233.42396 -233.42396 -5.2014758e-10 -9.0618656e-10 -8.8908365e-10 2.3482748e-10 -233.42396 0 Loop time of 14.3652 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.422848083 -233.42396039 -233.42396039 Force two-norm initial, final = 0.467438 3.76419e-12 Force max component initial, final = 0.436193 1.97953e-12 Final line search alpha, max atom move = 1 1.97953e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.456 | 12.456 | 12.456 | 0.0 | 86.71 Neigh | 0.46874 | 0.46874 | 0.46874 | 0.0 | 3.26 Comm | 0.45486 | 0.45486 | 0.45486 | 0.0 | 3.17 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.0021284 | 0.0021284 | 0.0021284 | 0.0 | 0.01 Other | | 0.9829 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27649 ave 27649 max 27649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27649 Ave neighs/atom = 238.353 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517868 -233.32634 -233.32634 97.927886 -143.5467 33.038084 404.29227 -233.32634 0 517900 -233.3302 -233.3302 -3.3896954 -2.1650507 -2.6372012 -5.3668344 -233.3302 0 518000 -233.33046 -233.33046 0.17245304 -0.13192549 0.0079907272 0.64129388 -233.33046 0 518100 -233.33047 -233.33047 -0.014115828 -0.068418824 -0.054030225 0.080101566 -233.33047 0 518200 -233.33047 -233.33047 0.055448299 0.14171135 0.018341778 0.0062917663 -233.33047 0 518300 -233.33047 -233.33047 0.0035121917 -0.001300001 0.012543802 -0.00070722579 -233.33047 0 518400 -233.33047 -233.33047 -1.5502638e-06 -8.7951891e-06 1.3698146e-05 -9.5537484e-06 -233.33047 0 518500 -233.33047 -233.33047 -1.2165513e-07 -2.186475e-07 -2.3202163e-07 8.5703748e-08 -233.33047 0 518599 -233.33047 -233.33047 -5.8858736e-08 -4.2731662e-08 -7.6341581e-08 -5.7502964e-08 -233.33047 0 Loop time of 10.2376 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.326342799 -233.330469615 -233.330469615 Force two-norm initial, final = 0.9629 2.46056e-10 Force max component initial, final = 0.883163 1.66793e-10 Final line search alpha, max atom move = 1 1.66793e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8828 | 8.8828 | 8.8828 | 0.0 | 86.77 Neigh | 0.50053 | 0.50053 | 0.50053 | 0.0 | 4.89 Comm | 0.23784 | 0.23784 | 0.23784 | 0.0 | 2.32 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.021916 | 0.021916 | 0.021916 | 0.0 | 0.21 Other | | 0.5942 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 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 : 518599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518599 -233.23649 -233.23649 93.504599 -144.66037 34.025841 391.14832 -233.23649 0 518600 -233.23675 -233.23675 -63.488224 -89.60943 -41.019572 -59.835671 -233.23675 0 518700 -233.24034 -233.24034 -11.37656 -20.651128 -4.4704786 -9.0080735 -233.24034 0 518800 -233.24035 -233.24035 -0.45510411 -2.8614921 1.8119353 -0.31575556 -233.24035 0 518900 -233.24035 -233.24035 0.25544535 0.14058749 0.06302949 0.56271905 -233.24035 0 519000 -233.24035 -233.24035 0.0023613601 0.0033147262 0.00098854762 0.0027808066 -233.24035 0 519100 -233.24035 -233.24035 1.1736129e-05 -0.00010595062 6.720189e-05 7.3957119e-05 -233.24035 0 519195 -233.24035 -233.24035 -1.3418176e-06 -1.8583082e-06 -1.2938089e-06 -8.7333564e-07 -233.24035 0 Loop time of 8.40846 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.23649461 -233.240353448 -233.240353448 Force two-norm initial, final = 0.936269 5.37448e-09 Force max component initial, final = 0.854682 4.0625e-09 Final line search alpha, max atom move = 1 4.0625e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1894 | 7.1894 | 7.1894 | 0.0 | 85.50 Neigh | 0.33853 | 0.33853 | 0.33853 | 0.0 | 4.03 Comm | 0.27518 | 0.27518 | 0.27518 | 0.0 | 3.27 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.01 Other | | 0.604 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27622 ave 27622 max 27622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27622 Ave neighs/atom = 238.121 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 : 519195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519195 -233.15521 -233.15521 84.478484 -134.15526 31.090525 356.50019 -233.15521 0 519200 -233.15732 -233.15732 16.317713 97.212095 -67.89686 19.637903 -233.15732 0 519300 -233.15838 -233.15838 4.6868068 2.0714508 6.7709669 5.2180025 -233.15838 0 519400 -233.15839 -233.15839 0.044766657 -0.41077034 0.67458977 -0.12951946 -233.15839 0 519500 -233.1584 -233.1584 0.26485131 0.51194525 0.089038814 0.19356987 -233.1584 0 519600 -233.1584 -233.1584 0.020448505 0.063925165 0.011678922 -0.014258572 -233.1584 0 519700 -233.1584 -233.1584 0.001034609 -0.029126137 -0.00087554036 0.033105504 -233.1584 0 519800 -233.1584 -233.1584 0.012969357 0.0011600154 0.021009296 0.01673876 -233.1584 0 519900 -233.1584 -233.1584 -4.3019792e-05 -3.4577101e-05 -3.9041095e-05 -5.5441179e-05 -233.1584 0 520000 -233.1584 -233.1584 -1.338234e-08 -1.3040339e-06 -1.0640378e-06 2.3279247e-06 -233.1584 0 520047 -233.1584 -233.1584 -1.3437793e-09 -1.4744347e-09 -2.2955844e-09 -2.6131891e-10 -233.1584 0 Loop time of 11.9105 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 = -233.155213221 -233.158396186 -233.158396186 Force two-norm initial, final = 0.855214 1.96339e-11 Force max component initial, final = 0.779187 5.01818e-12 Final line search alpha, max atom move = 1 5.01818e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.385 | 10.385 | 10.385 | 0.0 | 87.19 Neigh | 0.42893 | 0.42893 | 0.42893 | 0.0 | 3.60 Comm | 0.3272 | 0.3272 | 0.3272 | 0.0 | 2.75 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.0017877 | 0.0017877 | 0.0017877 | 0.0 | 0.02 Other | | 0.7677 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27776 ave 27776 max 27776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27776 Ave neighs/atom = 239.448 Neighbor list builds = 94 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 : 520047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520047 -233.08573 -233.08573 73.090979 -116.62643 27.585927 308.31344 -233.08573 0 520100 -233.08797 -233.08797 -0.80411075 -2.103137 7.0162348 -7.3254301 -233.08797 0 520200 -233.08807 -233.08807 -0.61447064 -1.8348225 -2.1438024 2.135213 -233.08807 0 520300 -233.08807 -233.08807 -0.004888141 -0.13622541 -0.11084818 0.23240917 -233.08807 0 520400 -233.08807 -233.08807 0.1272282 -0.11460838 -1.1900054 1.6862984 -233.08807 0 520500 -233.08807 -233.08807 0.0075380512 -0.0032250628 0.026844845 -0.0010056288 -233.08807 0 520600 -233.08807 -233.08807 0.0012139547 0.0023485551 -9.6686199e-05 0.0013899951 -233.08807 0 520700 -233.08807 -233.08807 0.00053198191 8.5086326e-05 0.0010281602 0.0004826992 -233.08807 0 520737 -233.08807 -233.08807 -0.00013979783 6.1470554e-05 -0.00037440763 -0.00010645641 -233.08807 0 Loop time of 9.80629 on 1 procs for 690 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.085730677 -233.088073232 -233.088073232 Force two-norm initial, final = 0.740077 9.79128e-07 Force max component initial, final = 0.674039 8.18657e-07 Final line search alpha, max atom move = 1 8.18657e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5696 | 8.5696 | 8.5696 | 0.0 | 87.39 Neigh | 0.45676 | 0.45676 | 0.45676 | 0.0 | 4.66 Comm | 0.28154 | 0.28154 | 0.28154 | 0.0 | 2.87 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.001421 | 0.001421 | 0.001421 | 0.0 | 0.01 Other | | 0.4967 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27757 ave 27757 max 27757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27757 Ave neighs/atom = 239.284 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 : 520737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520737 -233.0303 -233.0303 62.235979 -86.250283 23.918588 249.03963 -233.0303 0 520800 -233.03177 -233.03177 -0.63973643 11.426238 -16.714874 3.3694269 -233.03177 0 520900 -233.03181 -233.03181 0.34241117 0.57179065 0.33398519 0.12145768 -233.03181 0 521000 -233.03181 -233.03181 0.21050898 0.88484315 0.21841998 -0.47173619 -233.03181 0 521100 -233.03181 -233.03181 0.13520387 0.10750628 0.076542559 0.22156276 -233.03181 0 521200 -233.03181 -233.03181 0.043578608 0.043697425 0.07245664 0.014581761 -233.03181 0 521300 -233.03181 -233.03181 0.00014075867 0.001075603 0.0045775428 -0.0052308698 -233.03181 0 521400 -233.03181 -233.03181 -0.0073352607 -0.010808501 -0.004554771 -0.0066425097 -233.03181 0 521500 -233.03181 -233.03181 0.00046868944 0.0014719967 -0.00067848129 0.00061255292 -233.03181 0 521600 -233.03181 -233.03181 1.7234967e-07 -6.2312347e-06 3.2112103e-06 3.5370734e-06 -233.03181 0 521700 -233.03181 -233.03181 -2.1098991e-08 -1.5273967e-08 -4.1477995e-08 -6.5450118e-09 -233.03181 0 521796 -233.03181 -233.03181 3.0163008e-10 3.5266465e-09 1.260336e-09 -3.8820922e-09 -233.03181 0 Loop time of 14.5683 on 1 procs for 1059 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.030297457 -233.031811646 -233.031811646 Force two-norm initial, final = 0.592266 1.20444e-11 Force max component initial, final = 0.544576 8.4886e-12 Final line search alpha, max atom move = 1 8.4886e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.983 | 12.983 | 12.983 | 0.0 | 89.12 Neigh | 0.28743 | 0.28743 | 0.28743 | 0.0 | 1.97 Comm | 0.23763 | 0.23763 | 0.23763 | 0.0 | 1.63 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0021901 | 0.0021901 | 0.0021901 | 0.0 | 0.02 Other | | 1.057 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27742 ave 27742 max 27742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27742 Ave neighs/atom = 239.155 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 : 521796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521796 -232.99034 -232.99034 44.354298 -67.767961 17.837924 182.99293 -232.99034 0 521800 -232.99079 -232.99079 -167.04559 -105.51846 -266.21707 -129.40123 -232.99079 0 521900 -232.99115 -232.99115 0.18245716 -1.4214275 0.8373815 1.1314174 -232.99115 0 522000 -232.99115 -232.99115 0.06014222 0.11003686 0.11082128 -0.040431473 -232.99115 0 522100 -232.99115 -232.99115 0.19055068 0.30454003 0.083671146 0.18344086 -232.99115 0 522200 -232.99115 -232.99115 0.011680995 0.012984376 0.010343481 0.011715128 -232.99115 0 522300 -232.99115 -232.99115 -0.0084261221 -0.0042723819 -0.0093991069 -0.011606877 -232.99115 0 522400 -232.99115 -232.99115 0.0099385812 0.014498702 0.0062067936 0.0091102485 -232.99115 0 522500 -232.99115 -232.99115 4.5352668e-05 0.0012957116 0.0034737005 -0.004633354 -232.99115 0 522600 -232.99115 -232.99115 2.6323234e-07 5.0612373e-07 9.4953927e-07 -6.6596598e-07 -232.99115 0 522697 -232.99115 -232.99115 4.4932412e-09 2.1158129e-09 3.1065779e-09 8.2573329e-09 -232.99115 0 Loop time of 12.3714 on 1 procs for 901 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 = -232.990342281 -232.991152874 -232.991152874 Force two-norm initial, final = 0.438147 2.17074e-11 Force max component initial, final = 0.400227 1.80592e-11 Final line search alpha, max atom move = 1 1.80592e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.005 | 11.005 | 11.005 | 0.0 | 88.96 Neigh | 0.31631 | 0.31631 | 0.31631 | 0.0 | 2.56 Comm | 0.24873 | 0.24873 | 0.24873 | 0.0 | 2.01 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.022181 | 0.022181 | 0.022181 | 0.0 | 0.18 Other | | 0.7784 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27750 ave 27750 max 27750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27750 Ave neighs/atom = 239.224 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522697 -232.9667 -232.9667 25.43643 -41.899675 9.6037125 108.60525 -232.9667 0 522700 -232.96674 -232.96674 0.92508901 9.4553187 -69.741382 63.061331 -232.96674 0 522800 -232.96699 -232.96699 -2.0900291 -1.4292915 -2.7724809 -2.0683149 -232.96699 0 522900 -232.96699 -232.96699 0.038279557 0.026413966 0.018047466 0.070377239 -232.96699 0 523000 -232.96699 -232.96699 0.031090307 0.055134457 0.01867511 0.019461355 -232.96699 0 523100 -232.96699 -232.96699 -0.0010361117 -0.0010058018 -0.0009396443 -0.001162889 -232.96699 0 523200 -232.96699 -232.96699 -8.8408371e-06 -8.2388715e-06 -7.2503432e-06 -1.1033297e-05 -232.96699 0 523300 -232.96699 -232.96699 6.2025693e-09 2.4681764e-08 -2.0918568e-08 1.4844512e-08 -232.96699 0 523400 -232.96699 -232.96699 9.5776553e-10 1.0149826e-09 1.4002176e-09 4.5809637e-10 -232.96699 0 523500 -232.96699 -232.96699 -1.4730786e-10 -1.5424636e-09 -2.7387478e-10 1.3744148e-09 -232.96699 0 523540 -232.96699 -232.96699 1.9171475e-10 8.4846787e-11 1.1828711e-10 3.7201035e-10 -232.96699 0 Loop time of 11.421 on 1 procs for 843 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.96670121 -232.9669915 -232.9669915 Force two-norm initial, final = 0.261224 1.4102e-12 Force max component initial, final = 0.237566 8.13727e-13 Final line search alpha, max atom move = 1 8.13727e-13 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.451 | 10.451 | 10.451 | 0.0 | 91.51 Neigh | 0.16406 | 0.16406 | 0.16406 | 0.0 | 1.44 Comm | 0.25959 | 0.25959 | 0.25959 | 0.0 | 2.27 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.018076 | 0.018076 | 0.018076 | 0.0 | 0.16 Other | | 0.5276 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27772 ave 27772 max 27772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27772 Ave neighs/atom = 239.414 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 : 523540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523540 -232.95956 -232.95956 9.0104214 -11.297388 3.2256385 35.103014 -232.95956 0 523600 -232.9596 -232.9596 -0.11426638 -0.042081401 -0.16093585 -0.1397819 -232.9596 0 523700 -232.9596 -232.9596 -0.21324433 -0.088555623 -0.26251773 -0.28865964 -232.9596 0 523800 -232.9596 -232.9596 -0.1875805 -0.039565891 -0.71859247 0.19541687 -232.9596 0 523900 -232.9596 -232.9596 0.020931504 0.051653356 0.14805774 -0.13691659 -232.9596 0 524000 -232.9596 -232.9596 -0.047253078 -0.1279733 -0.084919747 0.071133813 -232.9596 0 524100 -232.9596 -232.9596 -0.037985708 -0.036473495 -0.010122832 -0.067360798 -232.9596 0 524200 -232.9596 -232.9596 0.0035938556 0.0084737337 -0.020638997 0.02294683 -232.9596 0 524300 -232.9596 -232.9596 1.1317853e-05 -1.509526e-05 5.4028409e-05 -4.9795895e-06 -232.9596 0 524400 -232.9596 -232.9596 1.2804401e-09 2.2493219e-08 -8.467831e-07 8.281312e-07 -232.9596 0 524447 -232.9596 -232.9596 -1.366486e-08 -4.022333e-08 -2.1435138e-08 2.0663887e-08 -232.9596 0 Loop time of 12.2277 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.959564654 -232.959601569 -232.959601569 Force two-norm initial, final = 0.0832146 1.10529e-10 Force max component initial, final = 0.0767915 8.79962e-11 Final line search alpha, max atom move = 1 8.79962e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.214 | 11.214 | 11.214 | 0.0 | 91.71 Neigh | 0.11318 | 0.11318 | 0.11318 | 0.0 | 0.93 Comm | 0.22966 | 0.22966 | 0.22966 | 0.0 | 1.88 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0018015 | 0.0018015 | 0.0018015 | 0.0 | 0.01 Other | | 0.6684 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27775 ave 27775 max 27775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27775 Ave neighs/atom = 239.44 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 : 524447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524447 -232.96929 -232.96929 -10.328157 15.881324 -2.0154627 -44.850333 -232.96929 0 524500 -232.96934 -232.96934 -2.8093907 -5.1234742 1.334399 -4.6390968 -232.96934 0 524600 -232.96935 -232.96935 -1.0077131 -2.1953002 0.57063961 -1.3984786 -232.96935 0 524700 -232.96935 -232.96935 -0.20629272 0.041905198 0.29730028 -0.95808362 -232.96935 0 524800 -232.96935 -232.96935 -0.14602874 1.1312847 -1.5909138 0.021542908 -232.96935 0 524900 -232.96935 -232.96935 0.16099153 0.082107743 0.21814403 0.18272282 -232.96935 0 525000 -232.96935 -232.96935 -0.014943731 -0.031396062 0.030143921 -0.04357905 -232.96935 0 525100 -232.96935 -232.96935 -0.017161079 -0.0086630675 -0.027120536 -0.015699634 -232.96935 0 525200 -232.96935 -232.96935 -0.00011957291 -0.0015096935 -0.00036279954 0.0015137743 -232.96935 0 525300 -232.96935 -232.96935 -1.6966481e-07 -2.2515018e-07 -2.6049649e-07 -2.3347761e-08 -232.96935 0 525333 -232.96935 -232.96935 1.4421588e-09 8.8455326e-09 1.1107945e-08 -1.5627001e-08 -232.96935 0 Loop time of 12.0764 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 = -232.969288562 -232.969347632 -232.969347632 Force two-norm initial, final = 0.106828 4.69563e-11 Force max component initial, final = 0.0981174 3.41869e-11 Final line search alpha, max atom move = 1 3.41869e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.788 | 10.788 | 10.788 | 0.0 | 89.33 Neigh | 0.1866 | 0.1866 | 0.1866 | 0.0 | 1.55 Comm | 0.37253 | 0.37253 | 0.37253 | 0.0 | 3.08 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.022261 | 0.022261 | 0.022261 | 0.0 | 0.18 Other | | 0.7071 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27793 ave 27793 max 27793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27793 Ave neighs/atom = 239.595 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 : 525333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525333 -232.99573 -232.99573 -23.192687 46.797441 -5.8692045 -110.5063 -232.99573 0 525400 -232.99605 -232.99605 -0.47391396 -3.3703997 0.029332646 1.9193252 -232.99605 0 525500 -232.99606 -232.99606 -0.38408075 0.018053559 -0.13259499 -1.0377008 -232.99606 0 525600 -232.99606 -232.99606 0.0046087073 -0.23228141 0.28496994 -0.03886241 -232.99606 0 525700 -232.99606 -232.99606 -0.031833018 -0.16417269 0.00091169738 0.067761941 -232.99606 0 525800 -232.99606 -232.99606 0.15316276 0.052413979 0.28658692 0.12048739 -232.99606 0 525900 -232.99606 -232.99606 -0.0051085875 -0.010767821 -0.0042917216 -0.00026621987 -232.99606 0 526000 -232.99606 -232.99606 0.00014470068 0.002490925 0.0039628354 -0.0060196583 -232.99606 0 526100 -232.99606 -232.99606 -5.2798932e-07 6.2201822e-05 -7.0581288e-05 6.7954979e-06 -232.99606 0 526200 -232.99606 -232.99606 -4.4944217e-09 -6.7654399e-09 -3.0852681e-09 -3.6325571e-09 -232.99606 0 526300 -232.99606 -232.99606 4.1692111e-09 5.6040159e-10 -7.7441471e-10 1.2721646e-08 -232.99606 0 526329 -232.99606 -232.99606 -2.4376783e-10 -3.9541341e-10 2.7371556e-11 -3.6326164e-10 -232.99606 0 Loop time of 13.6219 on 1 procs for 996 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.99572622 -232.9960621 -232.9960621 Force two-norm initial, final = 0.269147 2.01712e-12 Force max component initial, final = 0.241742 8.64879e-13 Final line search alpha, max atom move = 1 8.64879e-13 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.236 | 12.236 | 12.236 | 0.0 | 89.82 Neigh | 0.21904 | 0.21904 | 0.21904 | 0.0 | 1.61 Comm | 0.32201 | 0.32201 | 0.32201 | 0.0 | 2.36 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.018314 | 0.018314 | 0.018314 | 0.0 | 0.13 Other | | 0.8266 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27787 ave 27787 max 27787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27787 Ave neighs/atom = 239.543 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 : 526329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526329 -233.03843 -233.03843 -44.684217 67.671751 -13.009361 -188.71504 -233.03843 0 526400 -233.03929 -233.03929 1.7006379 0.56765032 -0.61754821 5.1518117 -233.03929 0 526500 -233.03931 -233.03931 0.041768726 0.76725174 -0.74658976 0.1046442 -233.03931 0 526600 -233.03931 -233.03931 -0.141963 0.15349609 -0.42805881 -0.15132628 -233.03931 0 526700 -233.03931 -233.03931 -0.0013986272 -0.042046697 0.010484906 0.027365909 -233.03931 0 526800 -233.03931 -233.03931 0.020806541 0.011223755 0.013829409 0.03736646 -233.03931 0 526844 -233.03931 -233.03931 0.014184248 -0.0079040122 0.022752233 0.027704523 -233.03931 0 Loop time of 7.21134 on 1 procs for 515 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 = -233.038425608 -233.039310309 -233.039310309 Force two-norm initial, final = 0.449083 8.37488e-05 Force max component initial, final = 0.412795 6.0603e-05 Final line search alpha, max atom move = 1 6.0603e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.407 | 6.407 | 6.407 | 0.0 | 88.85 Neigh | 0.2199 | 0.2199 | 0.2199 | 0.0 | 3.05 Comm | 0.2073 | 0.2073 | 0.2073 | 0.0 | 2.87 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.01 Other | | 0.3759 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27816 ave 27816 max 27816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27816 Ave neighs/atom = 239.793 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 : 526844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526844 -233.09632 -233.09632 -56.66149 89.941326 -13.416574 -246.50922 -233.09632 0 526900 -233.09784 -233.09784 2.3623271 6.6052512 3.7267472 -3.245017 -233.09784 0 527000 -233.09789 -233.09789 -0.0074351538 -0.057293844 -0.10242958 0.13741796 -233.09789 0 527100 -233.09789 -233.09789 0.080159543 0.066918388 0.034084339 0.1394759 -233.09789 0 527200 -233.09789 -233.09789 -0.12664271 -0.40609188 -0.27089207 0.29705582 -233.09789 0 527300 -233.09789 -233.09789 -0.084106983 -0.10179662 -0.099746094 -0.050778239 -233.09789 0 527400 -233.09789 -233.09789 0.019597632 0.038179919 0.013495717 0.0071172587 -233.09789 0 527500 -233.09789 -233.09789 0.064860581 0.06457334 0.037672514 0.09233589 -233.09789 0 527600 -233.09789 -233.09789 0.0070231278 -0.025868127 0.028571586 0.018365925 -233.09789 0 527700 -233.09789 -233.09789 -0.00035114441 -0.00075825565 -8.3237037e-05 -0.00021194056 -233.09789 0 527800 -233.09789 -233.09789 7.9328319e-08 -6.3390193e-07 7.1608514e-08 8.0027838e-07 -233.09789 0 527843 -233.09789 -233.09789 -3.1782538e-07 -1.6766847e-06 -1.0445121e-06 1.7677207e-06 -233.09789 0 Loop time of 13.9037 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.096319724 -233.097887791 -233.097887791 Force two-norm initial, final = 0.587804 5.83341e-09 Force max component initial, final = 0.539133 3.86634e-09 Final line search alpha, max atom move = 1 3.86634e-09 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.288 | 12.288 | 12.288 | 0.0 | 88.38 Neigh | 0.51944 | 0.51944 | 0.51944 | 0.0 | 3.74 Comm | 0.35025 | 0.35025 | 0.35025 | 0.0 | 2.52 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.018257 | 0.018257 | 0.018257 | 0.0 | 0.13 Other | | 0.7278 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27826 ave 27826 max 27826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27826 Ave neighs/atom = 239.879 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527843 -233.16791 -233.16791 -68.435105 114.09069 -15.317607 -304.07839 -233.16791 0 527900 -233.17024 -233.17024 -3.5562602 -5.214444 1.0602758 -6.5146124 -233.17024 0 528000 -233.17029 -233.17029 -3.5205776 1.2018758 -3.123352 -8.6402567 -233.17029 0 528100 -233.1703 -233.1703 0.41084972 -0.13166552 0.91485463 0.44936005 -233.1703 0 528200 -233.1703 -233.1703 -0.72672469 0.61033087 -1.0954513 -1.6950536 -233.1703 0 528300 -233.1703 -233.1703 0.023008573 0.051884385 -0.0068800699 0.024021403 -233.1703 0 528400 -233.1703 -233.1703 0.0079441658 0.00010762123 0.0055526461 0.01817223 -233.1703 0 528500 -233.1703 -233.1703 0.029980712 0.020696943 0.016185558 0.053059634 -233.1703 0 528543 -233.1703 -233.1703 -0.0040472389 -0.010014264 -0.0017183116 -0.00040914115 -233.1703 0 Loop time of 9.97941 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 = -233.167909601 -233.170301814 -233.170301814 Force two-norm initial, final = 0.726839 2.58416e-05 Force max component initial, final = 0.664912 2.18892e-05 Final line search alpha, max atom move = 1 2.18892e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.631 | 8.631 | 8.631 | 0.0 | 86.49 Neigh | 0.63594 | 0.63594 | 0.63594 | 0.0 | 6.37 Comm | 0.2288 | 0.2288 | 0.2288 | 0.0 | 2.29 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.017728 | 0.017728 | 0.017728 | 0.0 | 0.18 Other | | 0.4657 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27844 ave 27844 max 27844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27844 Ave neighs/atom = 240.034 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528543 -233.25082 -233.25082 -81.505356 123.24424 -23.361484 -344.39882 -233.25082 0 528600 -233.25384 -233.25384 -1.9402582 6.3080106 -4.3597385 -7.7690466 -233.25384 0 528700 -233.25396 -233.25396 -1.4237641 -0.28265115 -1.9571087 -2.0315325 -233.25396 0 528800 -233.25398 -233.25398 -0.43653414 -0.1160032 -0.68238337 -0.51121585 -233.25398 0 528900 -233.25398 -233.25398 -0.56922518 -0.30165063 -1.0710474 -0.33497748 -233.25398 0 529000 -233.25398 -233.25398 0.19398885 0.10142686 0.11794268 0.362597 -233.25398 0 529100 -233.25398 -233.25398 -0.0059330955 -0.044594531 -0.0028716412 0.029666886 -233.25398 0 529200 -233.25398 -233.25398 0.063502157 0.1213183 0.096935993 -0.027747821 -233.25398 0 529300 -233.25398 -233.25398 0.021243133 -0.063148129 0.11447509 0.012402434 -233.25398 0 529400 -233.25398 -233.25398 0.000333162 0.0008712406 0.00034652721 -0.00021828182 -233.25398 0 529500 -233.25398 -233.25398 -0.00016178436 -8.3462535e-06 -0.00052576489 4.8758069e-05 -233.25398 0 529600 -233.25398 -233.25398 -1.6965582e-05 -1.5294471e-05 -1.7751342e-05 -1.7850933e-05 -233.25398 0 529700 -233.25398 -233.25398 5.654621e-11 -1.3555076e-10 -1.1413148e-09 1.4465042e-09 -233.25398 0 529800 -233.25398 -233.25398 1.5304226e-09 4.5980123e-09 3.0053331e-09 -3.0120775e-09 -233.25398 0 529862 -233.25398 -233.25398 -4.7328941e-09 -6.5992009e-09 -4.4744334e-09 -3.1250482e-09 -233.25398 0 Loop time of 18.743 on 1 procs for 1319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.250820822 -233.253976549 -233.253976549 Force two-norm initial, final = 0.819852 1.98333e-11 Force max component initial, final = 0.752907 1.44204e-11 Final line search alpha, max atom move = 1 1.44204e-11 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.915 | 15.915 | 15.915 | 0.0 | 84.91 Neigh | 0.97298 | 0.97298 | 0.97298 | 0.0 | 5.19 Comm | 0.4514 | 0.4514 | 0.4514 | 0.0 | 2.41 Output | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.00 Modify | 0.0026913 | 0.0026913 | 0.0026913 | 0.0 | 0.01 Other | | 1.401 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27692 ave 27692 max 27692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27692 Ave neighs/atom = 238.724 Neighbor list builds = 176 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529862 -233.34146 -233.34146 -90.545394 130.63716 -28.335716 -373.93763 -233.34146 0 529900 -233.34499 -233.34499 0.61132327 -0.76014062 5.2951518 -2.7010413 -233.34499 0 530000 -233.34521 -233.34521 -0.35934787 0.32812059 0.7215976 -2.1277618 -233.34521 0 530100 -233.34521 -233.34521 0.072049301 0.15705227 0.0025201597 0.056575479 -233.34521 0 530200 -233.34521 -233.34521 0.013554862 -0.021784203 0.011336639 0.05111215 -233.34521 0 530300 -233.34521 -233.34521 0.032855661 0.039228081 0.042752244 0.016586657 -233.34521 0 530400 -233.34521 -233.34521 -0.0013140417 -0.00050241489 -0.0021476452 -0.0012920651 -233.34521 0 530500 -233.34521 -233.34521 0.00019339762 0.00018198441 0.00019085631 0.00020735216 -233.34521 0 530600 -233.34521 -233.34521 3.0834149e-07 3.4644957e-06 4.229234e-06 -6.7687053e-06 -233.34521 0 530700 -233.34521 -233.34521 -1.0853643e-08 -1.0430055e-07 -3.3205776e-08 1.049454e-07 -233.34521 0 530779 -233.34521 -233.34521 1.6712535e-09 4.9112649e-09 5.3372819e-10 -4.3123267e-10 -233.34521 0 Loop time of 12.9261 on 1 procs for 917 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.341464599 -233.345209463 -233.345209463 Force two-norm initial, final = 0.888053 1.11954e-11 Force max component initial, final = 0.817269 1.07286e-11 Final line search alpha, max atom move = 1 1.07286e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.194 | 11.194 | 11.194 | 0.0 | 86.60 Neigh | 0.53588 | 0.53588 | 0.53588 | 0.0 | 4.15 Comm | 0.31829 | 0.31829 | 0.31829 | 0.0 | 2.46 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.042736 | 0.042736 | 0.042736 | 0.0 | 0.33 Other | | 0.8349 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 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 : 530779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530779 -233.43492 -233.43492 -88.418745 133.24697 -27.498945 -371.00426 -233.43492 0 530800 -233.43825 -233.43825 19.988833 -11.781529 27.619162 44.128864 -233.43825 0 530900 -233.43878 -233.43878 -0.8280079 2.9115712 -10.642831 5.2472365 -233.43878 0 531000 -233.43881 -233.43881 -1.1983528 -1.1918152 -0.73484214 -1.6684011 -233.43881 0 531100 -233.43881 -233.43881 -0.83442947 -0.94122364 -0.82595851 -0.73610626 -233.43881 0 531200 -233.43881 -233.43881 0.07983375 0.22063955 -0.084105337 0.10296704 -233.43881 0 531300 -233.43881 -233.43881 -0.0014830963 -0.0079489431 0.018900963 -0.015401309 -233.43881 0 531400 -233.43881 -233.43881 0.010656141 0.0044972331 0.0051574824 0.022313708 -233.43881 0 531425 -233.43881 -233.43881 -0.0008538758 0.0001390133 -0.00097184758 -0.0017287931 -233.43881 0 Loop time of 9.43795 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.43492311 -233.438811828 -233.438811828 Force two-norm initial, final = 0.884473 5.90203e-06 Force max component initial, final = 0.810632 3.77787e-06 Final line search alpha, max atom move = 1 3.77787e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7609 | 7.7609 | 7.7609 | 0.0 | 82.23 Neigh | 0.69552 | 0.69552 | 0.69552 | 0.0 | 7.37 Comm | 0.27342 | 0.27342 | 0.27342 | 0.0 | 2.90 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.01 Other | | 0.7065 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 130 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531425 -233.52474 -233.52474 -86.1507 123.25765 -29.312541 -352.39721 -233.52474 0 531500 -233.52822 -233.52822 -3.6723077 -5.7762589 -2.806598 -2.4340661 -233.52822 0 531600 -233.52828 -233.52828 -0.023484502 0.81605477 -1.9418419 1.0553336 -233.52828 0 531700 -233.52829 -233.52829 0.31502372 0.5619891 0.37872659 0.0043554569 -233.52829 0 531800 -233.52829 -233.52829 0.24114452 0.69141988 0.21676959 -0.18475593 -233.52829 0 531900 -233.52829 -233.52829 -0.04714135 0.00041267976 -0.11775797 -0.024078756 -233.52829 0 532000 -233.52829 -233.52829 -0.099787133 -0.15579017 -0.024680623 -0.11889061 -233.52829 0 532100 -233.52829 -233.52829 -0.045416047 -0.082622455 -0.011251302 -0.042374385 -233.52829 0 532200 -233.52829 -233.52829 -0.003559375 -0.0043308569 -0.0028483871 -0.0034988811 -233.52829 0 532300 -233.52829 -233.52829 6.7027899e-07 3.8894008e-06 -6.5824321e-06 4.7038683e-06 -233.52829 0 532400 -233.52829 -233.52829 7.5026039e-07 7.79867e-07 8.7482278e-07 5.9609138e-07 -233.52829 0 532500 -233.52829 -233.52829 3.5896496e-09 6.6478615e-09 7.015844e-09 -2.8947566e-09 -233.52829 0 532583 -233.52829 -233.52829 8.5781499e-10 1.530203e-10 8.5628393e-10 1.5641407e-09 -233.52829 0 Loop time of 16.1129 on 1 procs for 1158 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.524735861 -233.528287056 -233.528287056 Force two-norm initial, final = 0.838306 4.8799e-12 Force max component initial, final = 0.769767 3.41716e-12 Final line search alpha, max atom move = 1 3.41716e-12 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.094 | 14.094 | 14.094 | 0.0 | 87.47 Neigh | 0.61018 | 0.61018 | 0.61018 | 0.0 | 3.79 Comm | 0.47012 | 0.47012 | 0.47012 | 0.0 | 2.92 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.0023077 | 0.0023077 | 0.0023077 | 0.0 | 0.01 Other | | 0.9363 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532583 -233.60319 -233.60319 -78.432747 100.67316 -27.124574 -308.84682 -233.60319 0 532600 -233.60555 -233.60555 -5.8072299 -41.85612 2.5180032 21.916427 -233.60555 0 532700 -233.60591 -233.60591 -3.2841206 -1.9102062 -3.8350362 -4.1071194 -233.60591 0 532800 -233.60591 -233.60591 0.14876627 -0.22870431 0.32183657 0.35316656 -233.60591 0 532900 -233.60591 -233.60591 0.11483004 0.33380274 0.0013240433 0.0093633396 -233.60591 0 533000 -233.60591 -233.60591 -0.53201581 -0.58961759 -0.29824045 -0.70818939 -233.60591 0 533100 -233.60591 -233.60591 0.016639099 -0.016360486 0.057145208 0.0091325759 -233.60591 0 533200 -233.60591 -233.60591 0.011557205 -0.022989696 0.023728839 0.033932472 -233.60591 0 533300 -233.60591 -233.60591 0.18097496 0.26100385 0.097901737 0.18401929 -233.60591 0 533400 -233.60591 -233.60591 -0.0045003981 -0.0032688601 -0.0087085428 -0.0015237914 -233.60591 0 533500 -233.60591 -233.60591 -1.6218267e-05 0.00011347034 -0.00023569813 7.3572989e-05 -233.60591 0 533600 -233.60591 -233.60591 -5.2835021e-06 -4.648305e-06 -6.3997389e-06 -4.8024624e-06 -233.60591 0 533700 -233.60591 -233.60591 9.1906673e-09 2.0017851e-08 9.860844e-11 7.4555426e-09 -233.60591 0 533725 -233.60591 -233.60591 1.0825576e-09 2.7162841e-09 2.2964027e-09 -1.7650139e-09 -233.60591 0 Loop time of 15.822 on 1 procs for 1142 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.603187772 -233.605911983 -233.605911983 Force two-norm initial, final = 0.729626 1.16062e-11 Force max component initial, final = 0.67447 5.92929e-12 Final line search alpha, max atom move = 1 5.92929e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.346 | 14.346 | 14.346 | 0.0 | 90.67 Neigh | 0.49494 | 0.49494 | 0.49494 | 0.0 | 3.13 Comm | 0.30084 | 0.30084 | 0.30084 | 0.0 | 1.90 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.00 Modify | 0.0023353 | 0.0023353 | 0.0023353 | 0.0 | 0.01 Other | | 0.6771 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 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 : 533725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533725 -233.66223 -233.66223 -55.769174 70.151616 -13.333736 -224.1254 -233.66223 0 533800 -233.66368 -233.66368 -3.729527 -9.9342081 5.3153623 -6.5697352 -233.66368 0 533900 -233.66372 -233.66372 -0.77292496 -0.29661908 1.0620062 -3.084162 -233.66372 0 534000 -233.66372 -233.66372 0.53924528 -0.10418204 0.8654136 0.85650429 -233.66372 0 534100 -233.66372 -233.66372 0.038952873 0.010372667 0.089102401 0.017383551 -233.66372 0 534200 -233.66372 -233.66372 -0.024427797 -0.091383671 0.14257232 -0.12447204 -233.66372 0 534300 -233.66372 -233.66372 0.016718766 -0.0093218036 0.0036904892 0.055787611 -233.66372 0 534400 -233.66372 -233.66372 -0.015864497 0.0102605 0.013783186 -0.071637176 -233.66372 0 534500 -233.66372 -233.66372 0.0017963372 0.0022455077 0.0016404298 0.0015030739 -233.66372 0 534600 -233.66372 -233.66372 -2.927819e-06 -0.0001030219 -8.4041398e-05 0.00017827984 -233.66372 0 534700 -233.66372 -233.66372 -1.4216966e-08 -1.2714284e-06 -5.8710163e-07 1.8158791e-06 -233.66372 0 534746 -233.66372 -233.66372 2.3885233e-06 2.7579858e-06 2.0545362e-06 2.353048e-06 -233.66372 0 Loop time of 14.3439 on 1 procs for 1021 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 = -233.662226887 -233.663724581 -233.663724581 Force two-norm initial, final = 0.52739 9.12818e-09 Force max component initial, final = 0.489346 6.01978e-09 Final line search alpha, max atom move = 1 6.01978e-09 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.662 | 12.662 | 12.662 | 0.0 | 88.28 Neigh | 0.43079 | 0.43079 | 0.43079 | 0.0 | 3.00 Comm | 0.37338 | 0.37338 | 0.37338 | 0.0 | 2.60 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.0020602 | 0.0020602 | 0.0020602 | 0.0 | 0.01 Other | | 0.8749 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27672 ave 27672 max 27672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27672 Ave neighs/atom = 238.552 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534746 -233.69451 -233.69451 -32.619637 27.317203 0.037863902 -125.21398 -233.69451 0 534800 -233.69496 -233.69496 0.16782093 4.5061526 -1.3027533 -2.6999365 -233.69496 0 534900 -233.69498 -233.69498 2.1695915 2.3230477 0.43175319 3.7539737 -233.69498 0 535000 -233.69498 -233.69498 -0.19628849 0.29578823 -1.8142496 0.92959595 -233.69498 0 535100 -233.69498 -233.69498 -0.9484557 -1.1185307 -0.7459747 -0.9808617 -233.69498 0 535200 -233.69498 -233.69498 -0.043888574 0.14475524 -0.12227622 -0.15414474 -233.69498 0 535300 -233.69498 -233.69498 -0.045119504 -0.11997988 -0.041319789 0.025941159 -233.69498 0 535400 -233.69498 -233.69498 0.06763468 0.065384239 0.055234315 0.082285486 -233.69498 0 535500 -233.69498 -233.69498 0.0002256289 0.00041095783 8.1948406e-05 0.00018398045 -233.69498 0 535600 -233.69498 -233.69498 4.9042894e-05 1.0998161e-05 9.0310664e-05 4.5819858e-05 -233.69498 0 535700 -233.69498 -233.69498 4.44377e-09 -1.8772751e-08 6.3919102e-08 -3.1815041e-08 -233.69498 0 535770 -233.69498 -233.69498 4.83065e-09 1.3712005e-08 1.344572e-09 -5.6462728e-10 -233.69498 0 Loop time of 14.2483 on 1 procs for 1024 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.694509884 -233.69498493 -233.69498493 Force two-norm initial, final = 0.287773 3.01415e-11 Force max component initial, final = 0.273346 2.9929e-11 Final line search alpha, max atom move = 1 2.9929e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.404 | 12.404 | 12.404 | 0.0 | 87.05 Neigh | 0.3248 | 0.3248 | 0.3248 | 0.0 | 2.28 Comm | 0.42032 | 0.42032 | 0.42032 | 0.0 | 2.95 Output | 0.020783 | 0.020783 | 0.020783 | 0.0 | 0.15 Modify | 0.022538 | 0.022538 | 0.022538 | 0.0 | 0.16 Other | | 1.056 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27682 ave 27682 max 27682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27682 Ave neighs/atom = 238.638 Neighbor list builds = 73 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 : 535770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535770 -233.69594 -233.69594 -1.2171197 -17.068015 16.783727 -3.3670714 -233.69594 0 535800 -233.69597 -233.69597 -0.80577931 1.1825909 -1.8238059 -1.776123 -233.69597 0 535900 -233.69597 -233.69597 -0.35087847 -0.72973564 0.44348592 -0.76638568 -233.69597 0 536000 -233.69597 -233.69597 -0.012988031 -0.18178852 0.16894748 -0.026123054 -233.69597 0 536100 -233.69597 -233.69597 0.18562218 0.024922921 0.74702271 -0.21507909 -233.69597 0 536200 -233.69597 -233.69597 -0.007617728 0.020991708 -0.029717528 -0.014127364 -233.69597 0 536300 -233.69597 -233.69597 0.0025111489 0.0051408463 -0.00085509355 0.003247694 -233.69597 0 536400 -233.69597 -233.69597 -5.507464e-05 -5.4624938e-05 -5.2131516e-05 -5.8467468e-05 -233.69597 0 536500 -233.69597 -233.69597 -3.4490173e-08 4.9375236e-06 -4.8591171e-06 -1.8187694e-07 -233.69597 0 536587 -233.69597 -233.69597 2.137446e-09 2.2777041e-09 2.2782713e-09 1.8563627e-09 -233.69597 0 Loop time of 11.1548 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 = -233.695935111 -233.695970881 -233.695970881 Force two-norm initial, final = 0.0559203 9.73464e-12 Force max component initial, final = 0.0372569 4.97296e-12 Final line search alpha, max atom move = 1 4.97296e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8537 | 9.8537 | 9.8537 | 0.0 | 88.34 Neigh | 0.14481 | 0.14481 | 0.14481 | 0.0 | 1.30 Comm | 0.24599 | 0.24599 | 0.24599 | 0.0 | 2.21 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.022058 | 0.022058 | 0.022058 | 0.0 | 0.20 Other | | 0.8879 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27671 ave 27671 max 27671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27671 Ave neighs/atom = 238.543 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536587 -233.66661 -233.66661 27.203796 -65.868354 31.504814 115.97493 -233.66661 0 536600 -233.66694 -233.66694 14.306324 -4.3975606 26.366907 20.949626 -233.66694 0 536700 -233.66702 -233.66702 -2.6202928 -6.3622858 0.11490615 -1.6134987 -233.66702 0 536800 -233.66703 -233.66703 -0.32855658 -2.286916 1.0788521 0.22239419 -233.66703 0 536900 -233.66703 -233.66703 0.042419338 0.33477528 -0.078909124 -0.12860814 -233.66703 0 537000 -233.66703 -233.66703 -4.4682633e-05 0.00065959959 -0.0012612155 0.00046756801 -233.66703 0 537100 -233.66703 -233.66703 1.4634137e-06 5.8702107e-06 -1.7013573e-05 1.5533603e-05 -233.66703 0 537200 -233.66703 -233.66703 -1.5323323e-08 -6.4177681e-08 2.3362773e-07 -2.1542002e-07 -233.66703 0 537300 -233.66703 -233.66703 -2.3906342e-09 4.2095678e-10 -6.7362394e-09 -8.5662012e-10 -233.66703 0 537400 -233.66703 -233.66703 5.5582779e-09 7.2450968e-09 -5.6863062e-10 9.9983676e-09 -233.66703 0 537500 -233.66703 -233.66703 -2.5329512e-09 -2.1003436e-09 -3.4520568e-09 -2.0464533e-09 -233.66703 0 537600 -233.66703 -233.66703 -1.4180826e-09 -3.17813e-09 -3.2805523e-10 -7.4806253e-10 -233.66703 0 537625 -233.66703 -233.66703 -8.9566531e-10 -2.0369002e-09 -2.9119371e-09 2.2618414e-09 -233.66703 0 Loop time of 14.3509 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 = -233.666609749 -233.667027839 -233.667027839 Force two-norm initial, final = 0.305942 9.59071e-12 Force max component initial, final = 0.253155 6.35627e-12 Final line search alpha, max atom move = 1 6.35627e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.467 | 12.467 | 12.467 | 0.0 | 86.87 Neigh | 0.42466 | 0.42466 | 0.42466 | 0.0 | 2.96 Comm | 0.3718 | 0.3718 | 0.3718 | 0.0 | 2.59 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.00 Modify | 0.0021069 | 0.0021069 | 0.0021069 | 0.0 | 0.01 Other | | 1.085 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27676 ave 27676 max 27676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27676 Ave neighs/atom = 238.586 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 : 537625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537625 -233.61132 -233.61132 54.433423 -105.0485 44.258862 224.0899 -233.61132 0 537700 -233.61271 -233.61271 -0.036308021 8.2095094 -5.5019402 -2.8164933 -233.61271 0 537800 -233.61274 -233.61274 -0.19168953 -0.33997253 -0.14677617 -0.088319909 -233.61274 0 537900 -233.61274 -233.61274 -0.091399988 -0.04521396 -0.12195707 -0.10702894 -233.61274 0 538000 -233.61274 -233.61274 -0.1791701 -0.18226097 -0.082647884 -0.27260146 -233.61274 0 538100 -233.61274 -233.61274 -0.001681313 -0.0024480365 -0.00077924944 -0.0018166531 -233.61274 0 538200 -233.61274 -233.61274 -1.0608814e-05 7.9514005e-07 2.4237369e-05 -5.6858949e-05 -233.61274 0 538300 -233.61274 -233.61274 1.2616634e-08 4.9135098e-08 -1.3352879e-08 2.0676821e-09 -233.61274 0 538400 -233.61274 -233.61274 1.5896849e-09 1.6095318e-09 2.8561204e-09 3.0340238e-10 -233.61274 0 538500 -233.61274 -233.61274 -2.5541359e-09 -6.3139293e-10 -2.4922158e-09 -4.5387989e-09 -233.61274 0 538512 -233.61274 -233.61274 1.0425235e-09 1.4049868e-09 1.5123404e-09 2.1024335e-10 -233.61274 0 Loop time of 12.2605 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 = -233.611316089 -233.612735935 -233.612735935 Force two-norm initial, final = 0.56146 5.221e-12 Force max component initial, final = 0.489187 3.30155e-12 Final line search alpha, max atom move = 1 3.30155e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.794 | 10.794 | 10.794 | 0.0 | 88.04 Neigh | 0.34657 | 0.34657 | 0.34657 | 0.0 | 2.83 Comm | 0.31846 | 0.31846 | 0.31846 | 0.0 | 2.60 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0018282 | 0.0018282 | 0.0018282 | 0.0 | 0.01 Other | | 0.7996 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27652 ave 27652 max 27652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27652 Ave neighs/atom = 238.379 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 : 538512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538512 -233.53787 -233.53787 76.543242 -128.22134 52.916706 304.93436 -233.53787 0 538600 -233.54031 -233.54031 -3.5554757 -7.8603667 -5.4360612 2.6300008 -233.54031 0 538700 -233.54035 -233.54035 -0.30893709 -1.0456304 0.91491136 -0.79609223 -233.54035 0 538800 -233.54036 -233.54036 -0.36666296 -0.26396239 -0.62090531 -0.21512118 -233.54036 0 538900 -233.54036 -233.54036 0.0068205542 0.34687017 -0.46728262 0.14087411 -233.54036 0 539000 -233.54036 -233.54036 0.20044378 0.079381581 0.076883717 0.44506605 -233.54036 0 539100 -233.54036 -233.54036 0.0086063945 -0.0019169539 -0.0068072917 0.034543429 -233.54036 0 539200 -233.54036 -233.54036 0.0082037923 0.014131639 0.051305971 -0.040826232 -233.54036 0 539300 -233.54036 -233.54036 -0.00014258844 -0.0054187265 0.012726183 -0.0077352217 -233.54036 0 539400 -233.54036 -233.54036 8.854328e-06 -2.2195858e-05 4.4619221e-05 4.1396214e-06 -233.54036 0 539500 -233.54036 -233.54036 2.1971243e-06 4.0443841e-06 3.7285942e-06 -1.1816053e-06 -233.54036 0 539600 -233.54036 -233.54036 9.7776429e-08 9.5886349e-08 4.6568655e-07 -2.6824361e-07 -233.54036 0 539700 -233.54036 -233.54036 -9.0325126e-09 -1.6709557e-09 -3.0286237e-09 -2.2397958e-08 -233.54036 0 539702 -233.54036 -233.54036 -6.2205778e-09 -1.0515863e-08 -7.9377469e-09 -2.0812365e-10 -233.54036 0 Loop time of 16.4295 on 1 procs for 1190 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.537865154 -233.540356244 -233.540356244 Force two-norm initial, final = 0.74855 3.11403e-11 Force max component initial, final = 0.665765 2.29696e-11 Final line search alpha, max atom move = 1 2.29696e-11 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.249 | 14.249 | 14.249 | 0.0 | 86.73 Neigh | 0.55611 | 0.55611 | 0.55611 | 0.0 | 3.38 Comm | 0.44617 | 0.44617 | 0.44617 | 0.0 | 2.72 Output | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.00 Modify | 0.022895 | 0.022895 | 0.022895 | 0.0 | 0.14 Other | | 1.155 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27637 ave 27637 max 27637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27637 Ave neighs/atom = 238.25 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539702 -233.45467 -233.45467 87.253382 -144.62614 56.004983 350.3813 -233.45467 0 539800 -233.45789 -233.45789 24.135224 26.223601 31.479125 14.702944 -233.45789 0 539900 -233.45792 -233.45792 -0.46154124 -1.4509618 -0.22018409 0.28652213 -233.45792 0 540000 -233.45792 -233.45792 -0.43893147 -0.74502213 0.012629005 -0.58440128 -233.45792 0 540100 -233.45792 -233.45792 0.027190457 0.087492634 0.026904075 -0.032825339 -233.45792 0 540200 -233.45792 -233.45792 0.0082880949 0.015850999 0.0013503891 0.0076628968 -233.45792 0 540300 -233.45792 -233.45792 0.00029930522 0.00067074798 -0.0010253834 0.0012525511 -233.45792 0 540331 -233.45792 -233.45792 -0.00026598391 -0.0004722361 -0.00023491072 -9.0804922e-05 -233.45792 0 Loop time of 9.00948 on 1 procs for 629 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 = -233.454674186 -233.457917058 -233.457917058 Force two-norm initial, final = 0.856438 1.37899e-06 Force max component initial, final = 0.765143 1.03175e-06 Final line search alpha, max atom move = 1 1.03175e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4055 | 7.4055 | 7.4055 | 0.0 | 82.20 Neigh | 0.55573 | 0.55573 | 0.55573 | 0.0 | 6.17 Comm | 0.4417 | 0.4417 | 0.4417 | 0.0 | 4.90 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.021701 | 0.021701 | 0.021701 | 0.0 | 0.24 Other | | 0.5846 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27629 ave 27629 max 27629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27629 Ave neighs/atom = 238.181 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540331 -233.36947 -233.36947 85.773544 -154.64794 53.164998 358.80357 -233.36947 0 540400 -233.37276 -233.37276 8.933008 -19.087143 5.8242323 40.061935 -233.37276 0 540500 -233.37285 -233.37285 0.69084225 0.64052351 1.4468669 -0.014863716 -233.37285 0 540600 -233.37285 -233.37285 0.26283663 0.1823505 0.52700813 0.079151269 -233.37285 0 540700 -233.37285 -233.37285 -0.022015681 -0.18847262 -0.021113526 0.1435391 -233.37285 0 540800 -233.37285 -233.37285 -0.0055888038 -0.043021279 0.012182332 0.014072537 -233.37285 0 540900 -233.37285 -233.37285 0.00059415906 -0.0014487288 0.00084129823 0.0023899077 -233.37285 0 541000 -233.37285 -233.37285 9.1145614e-05 -0.0019198344 0.0016227316 0.00057053967 -233.37285 0 541100 -233.37285 -233.37285 -5.1890956e-08 -7.0314041e-08 -3.4172361e-08 -5.1186465e-08 -233.37285 0 541159 -233.37285 -233.37285 7.4572381e-09 1.3460913e-08 6.1713549e-09 2.7394461e-09 -233.37285 0 Loop time of 11.7029 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.369469136 -233.372848337 -233.372848337 Force two-norm initial, final = 0.881644 7.68562e-11 Force max component initial, final = 0.783722 2.94166e-11 Final line search alpha, max atom move = 1 2.94166e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.145 | 10.145 | 10.145 | 0.0 | 86.69 Neigh | 0.64483 | 0.64483 | 0.64483 | 0.0 | 5.51 Comm | 0.27294 | 0.27294 | 0.27294 | 0.0 | 2.33 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0017204 | 0.0017204 | 0.0017204 | 0.0 | 0.01 Other | | 0.6379 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27621 ave 27621 max 27621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27621 Ave neighs/atom = 238.112 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 : 541159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541159 -233.28824 -233.28824 82.784158 -148.05585 49.40013 347.0082 -233.28824 0 541200 -233.29118 -233.29118 -1.0673059 0.68680388 -6.9170602 3.0283386 -233.29118 0 541300 -233.29133 -233.29133 5.7474654 7.0998719 11.213413 -1.0708886 -233.29133 0 541400 -233.29133 -233.29133 0.13699077 -0.068052914 0.95411117 -0.47508595 -233.29133 0 541500 -233.29133 -233.29133 0.33488672 0.51371966 0.95229665 -0.46135616 -233.29133 0 541600 -233.29133 -233.29133 -0.053161205 -0.0585921 -0.070786673 -0.030104843 -233.29133 0 541700 -233.29133 -233.29133 0.00024403906 0.0013825562 -0.00012822608 -0.00052221296 -233.29133 0 541800 -233.29133 -233.29133 0.0023240819 -0.0025610757 0.0015200005 0.0080133209 -233.29133 0 541900 -233.29133 -233.29133 0.00014230721 0.00013268239 0.00013526058 0.00015897867 -233.29133 0 542000 -233.29133 -233.29133 -1.6720148e-09 5.1399048e-09 1.9062583e-08 -2.9218533e-08 -233.29133 0 542046 -233.29133 -233.29133 -5.5041503e-09 -4.2153609e-09 -4.6508192e-09 -7.6462706e-09 -233.29133 0 Loop time of 12.633 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.288239172 -233.291331942 -233.291331942 Force two-norm initial, final = 0.850742 2.77132e-11 Force max component initial, final = 0.758141 1.67037e-11 Final line search alpha, max atom move = 1 1.67037e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.007 | 11.007 | 11.007 | 0.0 | 87.13 Neigh | 0.62234 | 0.62234 | 0.62234 | 0.0 | 4.93 Comm | 0.36737 | 0.36737 | 0.36737 | 0.0 | 2.91 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.022109 | 0.022109 | 0.022109 | 0.0 | 0.18 Other | | 0.6138 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27775 ave 27775 max 27775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27775 Ave neighs/atom = 239.44 Neighbor list builds = 122 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 : 542046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542046 -233.21563 -233.21563 76.132639 -134.49886 44.51127 318.3855 -233.21563 0 542100 -233.21808 -233.21808 3.0409855 -39.256258 13.957207 34.422008 -233.21808 0 542200 -233.21815 -233.21815 -2.237161 0.80245916 -2.673624 -4.8403182 -233.21815 0 542300 -233.21815 -233.21815 0.0040200752 0.048831461 -0.068073679 0.031302443 -233.21815 0 542400 -233.21815 -233.21815 0.00023018008 0.0033056213 -0.0021328421 -0.00048223899 -233.21815 0 542500 -233.21815 -233.21815 0.051973755 0.028128219 0.053376297 0.074416751 -233.21815 0 542600 -233.21815 -233.21815 -0.0062727847 -0.010258982 -0.01728696 0.0087275881 -233.21815 0 542700 -233.21815 -233.21815 -0.0049511817 0.020981798 -0.065229887 0.029394544 -233.21815 0 542800 -233.21815 -233.21815 -0.013281848 -0.024284397 -0.00079150472 -0.014769642 -233.21815 0 542892 -233.21815 -233.21815 -0.00011036435 -0.00033251289 -0.00012047272 0.00012189257 -233.21815 0 Loop time of 11.9713 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.215630298 -233.218151627 -233.218151627 Force two-norm initial, final = 0.778727 1.5738e-06 Force max component initial, final = 0.69577 7.26938e-07 Final line search alpha, max atom move = 1 7.26938e-07 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.237 | 10.237 | 10.237 | 0.0 | 85.52 Neigh | 0.62747 | 0.62747 | 0.62747 | 0.0 | 5.24 Comm | 0.2657 | 0.2657 | 0.2657 | 0.0 | 2.22 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0017073 | 0.0017073 | 0.0017073 | 0.0 | 0.01 Other | | 0.8388 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27757 ave 27757 max 27757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27757 Ave neighs/atom = 239.284 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542892 -233.15493 -233.15493 67.211912 -105.7031 39.743616 267.59522 -233.15493 0 542900 -233.15615 -233.15615 32.659797 -17.432192 73.669224 41.742358 -233.15615 0 543000 -233.15672 -233.15672 -0.091838109 -0.41926575 -0.61646291 0.76021433 -233.15672 0 543100 -233.15673 -233.15673 -0.85158904 -1.2065542 0.12916756 -1.4773804 -233.15673 0 543200 -233.15673 -233.15673 -0.038022246 -0.096609287 0.035772587 -0.053230039 -233.15673 0 543300 -233.15673 -233.15673 -0.0046979598 0.0074310798 0.00054202831 -0.022066987 -233.15673 0 543400 -233.15673 -233.15673 -0.00014027249 -0.00038068543 0.00014023807 -0.00018037013 -233.15673 0 543500 -233.15673 -233.15673 -8.2018798e-07 -1.8218793e-07 6.5567192e-07 -2.9340479e-06 -233.15673 0 543600 -233.15673 -233.15673 2.0857166e-09 1.08441e-08 1.1559135e-08 -1.6146085e-08 -233.15673 0 543700 -233.15673 -233.15673 3.0912304e-08 5.2383298e-08 6.0164958e-09 3.4337119e-08 -233.15673 0 543749 -233.15673 -233.15673 -1.7244911e-09 -7.2535593e-09 2.3690168e-09 -2.8893087e-10 -233.15673 0 Loop time of 11.8696 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.15493272 -233.156728701 -233.156728701 Force two-norm initial, final = 0.649384 2.05345e-11 Force max component initial, final = 0.584907 1.58601e-11 Final line search alpha, max atom move = 1 1.58601e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.251 | 10.251 | 10.251 | 0.0 | 86.37 Neigh | 0.442 | 0.442 | 0.442 | 0.0 | 3.72 Comm | 0.31274 | 0.31274 | 0.31274 | 0.0 | 2.63 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0016959 | 0.0016959 | 0.0016959 | 0.0 | 0.01 Other | | 0.8616 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27764 ave 27764 max 27764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27764 Ave neighs/atom = 239.345 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 : 543749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543749 -233.10832 -233.10832 51.217775 -79.162316 27.350302 205.46534 -233.10832 0 543800 -233.10936 -233.10936 0.9972222 0.4422847 0.43728421 2.1120977 -233.10936 0 543900 -233.10938 -233.10938 -0.11737054 0.36209964 0.27651409 -0.99072534 -233.10938 0 544000 -233.10938 -233.10938 -1.2732379 -1.8750459 -0.73190845 -1.2127592 -233.10938 0 544100 -233.10938 -233.10938 -0.10930633 -0.13669937 -0.023306319 -0.16791329 -233.10938 0 544200 -233.10938 -233.10938 -0.0094979117 -0.0105789 -0.018149007 0.00023417213 -233.10938 0 544300 -233.10938 -233.10938 -4.4948843e-06 -1.6101327e-05 -3.7652328e-05 4.0269002e-05 -233.10938 0 544340 -233.10938 -233.10938 -1.6409806e-06 1.1049157e-05 -1.6232951e-05 2.6085156e-07 -233.10938 0 Loop time of 8.21843 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.10832132 -233.109381844 -233.109381844 Force two-norm initial, final = 0.496327 4.58927e-08 Force max component initial, final = 0.449194 3.54926e-08 Final line search alpha, max atom move = 1 3.54926e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1754 | 7.1754 | 7.1754 | 0.0 | 87.31 Neigh | 0.34958 | 0.34958 | 0.34958 | 0.0 | 4.25 Comm | 0.17436 | 0.17436 | 0.17436 | 0.0 | 2.12 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.01 Other | | 0.5177 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27778 ave 27778 max 27778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27778 Ave neighs/atom = 239.466 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 : 544340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544340 -233.07711 -233.07711 33.515559 -57.45411 18.072734 139.92805 -233.07711 0 544400 -233.07758 -233.07758 -0.26789902 3.0408839 1.6303312 -5.4749122 -233.07758 0 544500 -233.07759 -233.07759 0.23239432 0.20275661 -0.53380888 1.0282352 -233.07759 0 544600 -233.07759 -233.07759 0.17284169 0.5684879 0.27807795 -0.32804079 -233.07759 0 544700 -233.0776 -233.0776 -0.23957691 -0.30130084 -0.17527203 -0.24215788 -233.0776 0 544800 -233.0776 -233.0776 0.040938036 0.069229936 0.02204697 0.031537201 -233.0776 0 544900 -233.0776 -233.0776 -0.0041529446 -0.0096353337 -0.0022989732 -0.00052452705 -233.0776 0 545000 -233.0776 -233.0776 -3.7286034e-06 2.1065223e-06 -3.0298717e-05 1.7006384e-05 -233.0776 0 545100 -233.0776 -233.0776 2.620225e-07 1.6457948e-06 -1.3449672e-06 4.8523987e-07 -233.0776 0 545200 -233.0776 -233.0776 -3.246304e-09 -6.5199549e-09 -4.2413167e-10 -2.7948255e-09 -233.0776 0 545223 -233.0776 -233.0776 -2.5185671e-10 -2.813974e-09 -8.0876922e-10 2.8671731e-09 -233.0776 0 Loop time of 12.1523 on 1 procs for 883 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.077110634 -233.077596863 -233.077596863 Force two-norm initial, final = 0.340515 1.57909e-11 Force max component initial, final = 0.305962 6.26906e-12 Final line search alpha, max atom move = 1 6.26906e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.056 | 11.056 | 11.056 | 0.0 | 90.98 Neigh | 0.35169 | 0.35169 | 0.35169 | 0.0 | 2.89 Comm | 0.15403 | 0.15403 | 0.15403 | 0.0 | 1.27 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0017886 | 0.0017886 | 0.0017886 | 0.0 | 0.01 Other | | 0.5881 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27789 ave 27789 max 27789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27789 Ave neighs/atom = 239.56 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 : 545223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545223 -233.06207 -233.06207 16.667872 -27.10723 8.9688131 68.142034 -233.06207 0 545300 -233.06219 -233.06219 2.7088066 5.4415617 2.1532664 0.53159171 -233.06219 0 545400 -233.06219 -233.06219 0.13735118 0.57377952 0.21266558 -0.37439157 -233.06219 0 545500 -233.06219 -233.06219 -0.17620838 -0.0079770638 -0.38402685 -0.13662122 -233.06219 0 545600 -233.06219 -233.06219 -0.00054558161 -0.0017356486 0.0026250322 -0.0025261284 -233.06219 0 545658 -233.06219 -233.06219 0.00067385578 -0.0036342028 0.0035075763 0.0021481939 -233.06219 0 Loop time of 6.01748 on 1 procs for 435 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.062072131 -233.062194197 -233.062194197 Force two-norm initial, final = 0.165346 1.22328e-05 Force max component initial, final = 0.149012 7.9479e-06 Final line search alpha, max atom move = 1 7.9479e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1401 | 5.1401 | 5.1401 | 0.0 | 85.42 Neigh | 0.17398 | 0.17398 | 0.17398 | 0.0 | 2.89 Comm | 0.22604 | 0.22604 | 0.22604 | 0.0 | 3.76 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.017225 | 0.017225 | 0.017225 | 0.0 | 0.29 Other | | 0.46 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27821 ave 27821 max 27821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27821 Ave neighs/atom = 239.836 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 : 545658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545658 -233.06352 -233.06352 -3.8565451 1.5154907 -1.5855752 -11.499551 -233.06352 0 545700 -233.06353 -233.06353 0.093369234 2.3925456 -0.42000215 -1.6924357 -233.06353 0 545800 -233.06353 -233.06353 0.54310274 0.077577984 0.97531206 0.57641817 -233.06353 0 545900 -233.06353 -233.06353 0.28079115 1.0145816 -0.21093983 0.038731705 -233.06353 0 546000 -233.06353 -233.06353 -0.019169456 -0.31185623 0.25876225 -0.0044143916 -233.06353 0 546100 -233.06353 -233.06353 -0.0098159779 -0.024321763 -0.007405881 0.0022797103 -233.06353 0 546200 -233.06353 -233.06353 -0.00042883291 -0.00068313644 -0.00037522373 -0.00022813855 -233.06353 0 546300 -233.06353 -233.06353 -4.141548e-06 -9.9920294e-06 -6.3082121e-06 3.8755973e-06 -233.06353 0 546400 -233.06353 -233.06353 1.8326278e-06 5.342256e-06 -1.7089546e-06 1.8645821e-06 -233.06353 0 546500 -233.06353 -233.06353 -1.1110507e-08 -1.0402005e-08 -6.4296334e-09 -1.6499882e-08 -233.06353 0 546532 -233.06353 -233.06353 4.3259237e-09 2.4179491e-10 4.1219507e-09 8.6140256e-09 -233.06353 0 Loop time of 11.7607 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.063515976 -233.063530828 -233.063530828 Force two-norm initial, final = 0.0279425 2.13807e-11 Force max component initial, final = 0.0251484 1.8838e-11 Final line search alpha, max atom move = 1 1.8838e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.509 | 10.509 | 10.509 | 0.0 | 89.36 Neigh | 0.092607 | 0.092607 | 0.092607 | 0.0 | 0.79 Comm | 0.28915 | 0.28915 | 0.28915 | 0.0 | 2.46 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.0017622 | 0.0017622 | 0.0017622 | 0.0 | 0.01 Other | | 0.8679 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27827 ave 27827 max 27827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27827 Ave neighs/atom = 239.888 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 : 546532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546532 -233.08152 -233.08152 -13.967377 36.00851 -7.3116393 -70.599003 -233.08152 0 546600 -233.08167 -233.08167 1.0522041 1.1654097 1.1830363 0.80816631 -233.08167 0 546700 -233.08167 -233.08167 -0.15136947 -0.13959359 -0.27649311 -0.038021701 -233.08167 0 546800 -233.08167 -233.08167 0.066430937 -0.051475838 0.39830392 -0.14753527 -233.08167 0 546900 -233.08167 -233.08167 -0.00024806695 -0.00034044312 -0.00060551258 0.00020175486 -233.08167 0 547000 -233.08167 -233.08167 -6.6085017e-07 -2.9642544e-06 1.063051e-06 -8.1347117e-08 -233.08167 0 547004 -233.08167 -233.08167 -2.253248e-07 4.9130465e-06 -5.889542e-06 3.005211e-07 -233.08167 0 Loop time of 6.48806 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.081518552 -233.081670299 -233.081670299 Force two-norm initial, final = 0.178486 1.70441e-08 Force max component initial, final = 0.154391 1.28793e-08 Final line search alpha, max atom move = 1 1.28793e-08 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7675 | 5.7675 | 5.7675 | 0.0 | 88.89 Neigh | 0.10734 | 0.10734 | 0.10734 | 0.0 | 1.65 Comm | 0.20718 | 0.20718 | 0.20718 | 0.0 | 3.19 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.02 Other | | 0.4048 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27811 ave 27811 max 27811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27811 Ave neighs/atom = 239.75 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 : 547004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547004 -233.11575 -233.11575 -34.667773 60.372221 -16.20772 -148.16782 -233.11575 0 547100 -233.1163 -233.1163 1.5488141 -0.20897981 2.1669153 2.6885069 -233.1163 0 547200 -233.11631 -233.11631 -0.66003321 -0.059923487 -1.7186822 -0.20149391 -233.11631 0 547300 -233.11631 -233.11631 -0.52054422 -0.90862585 -0.38212383 -0.27088299 -233.11631 0 547400 -233.11631 -233.11631 -0.20740162 0.019222916 0.10355688 -0.74498465 -233.11631 0 547500 -233.11631 -233.11631 -0.021678219 -0.026117849 -0.016170203 -0.022746605 -233.11631 0 547600 -233.11631 -233.11631 -0.0074461448 -0.0065049211 -0.01138949 -0.0044440236 -233.11631 0 547700 -233.11631 -233.11631 -0.00083971789 -0.0018055236 -0.00019038313 -0.0005232469 -233.11631 0 547765 -233.11631 -233.11631 3.9188758e-05 5.7593821e-05 5.5707462e-05 4.2649898e-06 -233.11631 0 Loop time of 10.5466 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.115751282 -233.116309188 -233.116309188 Force two-norm initial, final = 0.359341 1.75671e-07 Force max component initial, final = 0.324008 1.25921e-07 Final line search alpha, max atom move = 1 1.25921e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.219 | 9.219 | 9.219 | 0.0 | 87.41 Neigh | 0.40422 | 0.40422 | 0.40422 | 0.0 | 3.83 Comm | 0.18467 | 0.18467 | 0.18467 | 0.0 | 1.75 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0015523 | 0.0015523 | 0.0015523 | 0.0 | 0.01 Other | | 0.7368 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27819 ave 27819 max 27819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27819 Ave neighs/atom = 239.819 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 : 547765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547765 -233.16513 -233.16513 -49.319119 84.344999 -27.941458 -204.3609 -233.16513 0 547800 -233.16617 -233.16617 2.6435995 -4.7779461 4.316377 8.3923676 -233.16617 0 547900 -233.16625 -233.16625 -0.20012058 -0.88725867 1.3938686 -1.1069717 -233.16625 0 548000 -233.16625 -233.16625 -0.82950664 -1.038049 -0.65694839 -0.79352252 -233.16625 0 548100 -233.16625 -233.16625 -0.65076455 -1.0776899 -0.90475072 0.030146942 -233.16625 0 548200 -233.16625 -233.16625 0.035459806 0.0065793315 0.095840473 0.0039596139 -233.16625 0 548300 -233.16625 -233.16625 0.069678751 0.23096937 -0.075848335 0.053915221 -233.16625 0 548400 -233.16625 -233.16625 0.034619324 0.029969307 -0.030867975 0.10475664 -233.16625 0 548500 -233.16625 -233.16625 -0.045566799 -0.050181897 -0.045267102 -0.041251399 -233.16625 0 548600 -233.16625 -233.16625 -0.0038063331 -0.0029602494 -0.0046084976 -0.0038502524 -233.16625 0 548700 -233.16625 -233.16625 -0.00090358528 -0.00081191517 -0.0012523883 -0.00064645234 -233.16625 0 548800 -233.16625 -233.16625 -0.00017163853 -0.00031177535 -5.7496026e-05 -0.00014564421 -233.16625 0 548900 -233.16625 -233.16625 -3.4709268e-08 -5.633867e-07 -2.1114866e-07 6.7040756e-07 -233.16625 0 548993 -233.16625 -233.16625 -3.3913966e-08 -3.5733858e-08 -2.5834701e-08 -4.0173338e-08 -233.16625 0 Loop time of 16.8639 on 1 procs for 1228 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.165129286 -233.166253832 -233.166253832 Force two-norm initial, final = 0.498533 1.33514e-10 Force max component initial, final = 0.446841 8.78444e-11 Final line search alpha, max atom move = 1 8.78444e-11 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.851 | 14.851 | 14.851 | 0.0 | 88.06 Neigh | 0.48372 | 0.48372 | 0.48372 | 0.0 | 2.87 Comm | 0.45162 | 0.45162 | 0.45162 | 0.0 | 2.68 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.018853 | 0.018853 | 0.018853 | 0.0 | 0.11 Other | | 1.058 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27830 ave 27830 max 27830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27830 Ave neighs/atom = 239.914 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 : 548993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548993 -233.22818 -233.22818 -63.784442 109.24022 -36.170994 -264.42255 -233.22818 0 549000 -233.22942 -233.22942 13.880704 13.838545 12.065347 15.738221 -233.22942 0 549100 -233.23 -233.23 0.2530619 -0.79798167 0.43603185 1.1211355 -233.23 0 549200 -233.23002 -233.23002 0.076546311 -0.10704471 0.15545767 0.18122597 -233.23002 0 549300 -233.23002 -233.23002 -0.00236802 -0.0016174282 0.01633827 -0.021824902 -233.23002 0 549400 -233.23002 -233.23002 0.047687598 -0.15139318 0.13118274 0.16327324 -233.23002 0 549500 -233.23002 -233.23002 -6.1513483e-05 -0.00015368673 -0.00021651368 0.00018565995 -233.23002 0 549557 -233.23002 -233.23002 1.1713707e-05 6.5019135e-05 -2.7418499e-05 -2.4595157e-06 -233.23002 0 Loop time of 8.04485 on 1 procs for 564 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.228178314 -233.230015933 -233.230015933 Force two-norm initial, final = 0.644387 2.5795e-07 Force max component initial, final = 0.578077 1.42094e-07 Final line search alpha, max atom move = 1 1.42094e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9196 | 6.9196 | 6.9196 | 0.0 | 86.01 Neigh | 0.40192 | 0.40192 | 0.40192 | 0.0 | 5.00 Comm | 0.20026 | 0.20026 | 0.20026 | 0.0 | 2.49 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.01 Other | | 0.5217 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27841 ave 27841 max 27841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27841 Ave neighs/atom = 240.009 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549557 -233.30256 -233.30256 -77.911964 124.7506 -43.88197 -314.60452 -233.30256 0 549600 -233.30501 -233.30501 -8.880626 -30.901026 6.2646047 -2.0054572 -233.30501 0 549700 -233.30513 -233.30513 -2.4983122 -1.6747838 -3.0070177 -2.8131351 -233.30513 0 549800 -233.30513 -233.30513 -1.1424316 -0.47783533 -2.2712936 -0.67816588 -233.30513 0 549900 -233.30513 -233.30513 0.1745523 0.33803423 0.83055777 -0.64493509 -233.30513 0 550000 -233.30513 -233.30513 -0.018404502 -0.12348137 0.039197548 0.029070315 -233.30513 0 550100 -233.30513 -233.30513 -0.00016003835 -0.0029562634 0.0020513084 0.00042483998 -233.30513 0 550170 -233.30513 -233.30513 0.00030943799 0.0012658447 -0.0010025669 0.00066503621 -233.30513 0 Loop time of 8.66533 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.302557239 -233.305131406 -233.305131406 Force two-norm initial, final = 0.762089 7.0684e-06 Force max component initial, final = 0.687649 2.76566e-06 Final line search alpha, max atom move = 1 2.76566e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3761 | 7.3761 | 7.3761 | 0.0 | 85.12 Neigh | 0.42917 | 0.42917 | 0.42917 | 0.0 | 4.95 Comm | 0.19861 | 0.19861 | 0.19861 | 0.0 | 2.29 Output | 0.020706 | 0.020706 | 0.020706 | 0.0 | 0.24 Modify | 0.0012596 | 0.0012596 | 0.0012596 | 0.0 | 0.01 Other | | 0.6394 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27841 ave 27841 max 27841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27841 Ave neighs/atom = 240.009 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 : 550170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550170 -233.38475 -233.38475 -85.410371 134.54429 -49.030515 -341.74489 -233.38475 0 550200 -233.38762 -233.38762 -2.555712 -2.3937263 5.2466394 -10.520049 -233.38762 0 550300 -233.38785 -233.38785 -0.41861206 4.5972338 -3.4701416 -2.3829284 -233.38785 0 550400 -233.38786 -233.38786 -0.18898572 -0.5246984 0.51544533 -0.5577041 -233.38786 0 550500 -233.38786 -233.38786 -0.11673273 -0.29826625 -0.21360802 0.16167609 -233.38786 0 550600 -233.38786 -233.38786 -0.36767344 -0.11084308 -0.38227265 -0.60990458 -233.38786 0 550700 -233.38786 -233.38786 -0.0082363097 -0.0078666782 -0.008248661 -0.0085935901 -233.38786 0 550800 -233.38786 -233.38786 -0.00010631272 5.0195219e-05 -0.00023537117 -0.0001337622 -233.38786 0 550900 -233.38786 -233.38786 3.9267402e-05 4.9584052e-05 5.1097483e-05 1.7120669e-05 -233.38786 0 551000 -233.38786 -233.38786 1.0323689e-10 -2.2380466e-09 -1.7938884e-10 2.7271461e-09 -233.38786 0 551100 -233.38786 -233.38786 6.4009074e-10 1.6762745e-09 8.7207546e-11 1.5679016e-10 -233.38786 0 551114 -233.38786 -233.38786 -1.9211701e-10 4.0103863e-10 -5.7145243e-10 -4.0593724e-10 -233.38786 0 Loop time of 13.1274 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.384752546 -233.38785708 -233.38785708 Force two-norm initial, final = 0.827566 2.65422e-12 Force max component initial, final = 0.746795 1.24858e-12 Final line search alpha, max atom move = 1 1.24858e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.584 | 11.584 | 11.584 | 0.0 | 88.24 Neigh | 0.39885 | 0.39885 | 0.39885 | 0.0 | 3.04 Comm | 0.29866 | 0.29866 | 0.29866 | 0.0 | 2.28 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0019221 | 0.0019221 | 0.0019221 | 0.0 | 0.01 Other | | 0.8434 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27691 ave 27691 max 27691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27691 Ave neighs/atom = 238.716 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551114 -233.4699 -233.4699 -84.470639 140.53477 -51.414191 -342.5325 -233.4699 0 551200 -233.4731 -233.4731 -2.686823 -2.0420773 -6.0971169 0.078725268 -233.4731 0 551300 -233.47316 -233.47316 -2.1699249 -2.8036852 -1.0698927 -2.6361969 -233.47316 0 551400 -233.47316 -233.47316 -0.72435439 -0.63105965 -0.32642358 -1.2155799 -233.47316 0 551500 -233.47316 -233.47316 -3.8719038e-05 0.04611009 -0.05521365 0.0089874026 -233.47316 0 551600 -233.47316 -233.47316 -0.016278584 0.0065752521 -0.024240567 -0.031170439 -233.47316 0 551700 -233.47316 -233.47316 -0.00058417747 0.0005633825 -0.0032142528 0.00089833788 -233.47316 0 551800 -233.47316 -233.47316 -0.0011934354 -0.0032021094 0.0036176771 -0.0039958739 -233.47316 0 551900 -233.47316 -233.47316 7.4472322e-08 2.1269805e-07 2.2387365e-07 -2.1315473e-07 -233.47316 0 551929 -233.47316 -233.47316 -1.1633362e-07 -2.0899307e-07 -3.6092922e-08 -1.0391488e-07 -233.47316 0 Loop time of 11.5107 on 1 procs for 815 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.469903509 -233.473160125 -233.473160125 Force two-norm initial, final = 0.835244 5.21597e-10 Force max component initial, final = 0.748327 4.56359e-10 Final line search alpha, max atom move = 1 4.56359e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9058 | 9.9058 | 9.9058 | 0.0 | 86.06 Neigh | 0.61794 | 0.61794 | 0.61794 | 0.0 | 5.37 Comm | 0.27249 | 0.27249 | 0.27249 | 0.0 | 2.37 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.001708 | 0.001708 | 0.001708 | 0.0 | 0.01 Other | | 0.7125 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27675 ave 27675 max 27675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27675 Ave neighs/atom = 238.578 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551929 -233.55156 -233.55156 -77.270367 137.51948 -51.282139 -318.04844 -233.55156 0 552000 -233.55443 -233.55443 8.8542408 36.608863 -12.040836 1.9946953 -233.55443 0 552100 -233.5545 -233.5545 0.40619171 1.5098757 1.442135 -1.7334355 -233.5545 0 552200 -233.5545 -233.5545 -0.22922649 -0.18069424 -0.10973566 -0.39724958 -233.5545 0 552300 -233.55451 -233.55451 0.020816818 -0.10660808 0.10312231 0.065936233 -233.55451 0 552400 -233.55451 -233.55451 -0.073396413 -0.21680111 0.077624008 -0.081012136 -233.55451 0 552500 -233.55451 -233.55451 0.019857262 0.0044493599 0.04039673 0.014725696 -233.55451 0 552600 -233.55451 -233.55451 9.6938206e-05 0.00035675542 -1.8646132e-06 -6.4076192e-05 -233.55451 0 552700 -233.55451 -233.55451 1.2211541e-06 -2.051074e-05 -1.0682363e-05 3.4856565e-05 -233.55451 0 552800 -233.55451 -233.55451 1.569782e-09 7.0280188e-09 8.1806298e-09 -1.0499303e-08 -233.55451 0 552811 -233.55451 -233.55451 -2.4145418e-09 -8.1660332e-09 -4.7973426e-10 1.402142e-09 -233.55451 0 Loop time of 12.3332 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.551564797 -233.554505116 -233.554505116 Force two-norm initial, final = 0.783063 2.50535e-11 Force max component initial, final = 0.694667 1.78272e-11 Final line search alpha, max atom move = 1 1.78272e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.776 | 10.776 | 10.776 | 0.0 | 87.38 Neigh | 0.43773 | 0.43773 | 0.43773 | 0.0 | 3.55 Comm | 0.29575 | 0.29575 | 0.29575 | 0.0 | 2.40 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.00 Modify | 0.0018463 | 0.0018463 | 0.0018463 | 0.0 | 0.01 Other | | 0.8213 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552811 -233.62208 -233.62208 -66.401853 120.83932 -47.59265 -272.45222 -233.62208 0 552900 -233.62424 -233.62424 -2.8077586 -8.2818816 0.21880789 -0.36020218 -233.62424 0 553000 -233.62427 -233.62427 -0.46641128 -1.3525024 0.10725352 -0.15398493 -233.62427 0 553100 -233.62427 -233.62427 -0.38119376 -0.9390315 0.14976055 -0.35431032 -233.62427 0 553200 -233.62427 -233.62427 0.25474319 0.20040954 0.23096464 0.33285541 -233.62427 0 553300 -233.62427 -233.62427 -0.082022641 -0.10316806 -0.0041937065 -0.13870616 -233.62427 0 553400 -233.62427 -233.62427 0.11152443 0.11961885 0.056079935 0.15887449 -233.62427 0 553500 -233.62427 -233.62427 -0.10751416 -0.10287448 -0.10457237 -0.11509562 -233.62427 0 553600 -233.62427 -233.62427 -0.0017349319 -0.0023749446 -0.00094075259 -0.0018890984 -233.62427 0 553700 -233.62427 -233.62427 -1.7520439e-06 -1.0991844e-06 -1.7980494e-06 -2.3588978e-06 -233.62427 0 553713 -233.62427 -233.62427 8.4046304e-08 1.549902e-06 -1.1324469e-06 -1.6531624e-07 -233.62427 0 Loop time of 12.5668 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 = -233.62208483 -233.624273773 -233.624273773 Force two-norm initial, final = 0.674573 4.75958e-09 Force max component initial, final = 0.594945 3.38302e-09 Final line search alpha, max atom move = 1 3.38302e-09 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.031 | 11.031 | 11.031 | 0.0 | 87.78 Neigh | 0.4993 | 0.4993 | 0.4993 | 0.0 | 3.97 Comm | 0.26781 | 0.26781 | 0.26781 | 0.0 | 2.13 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.0018075 | 0.0018075 | 0.0018075 | 0.0 | 0.01 Other | | 0.7665 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27671 ave 27671 max 27671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27671 Ave neighs/atom = 238.543 Neighbor list builds = 92 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 : 553713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553713 -233.67323 -233.67323 -46.258436 94.032616 -39.806535 -193.00139 -233.67323 0 553800 -233.67438 -233.67438 0.64736609 0.83588138 0.54129458 0.5649223 -233.67438 0 553900 -233.6744 -233.6744 -0.86227457 0.22498554 0.094890808 -2.9067 -233.6744 0 554000 -233.6744 -233.6744 -0.054900346 -0.030971666 0.072147049 -0.20587642 -233.6744 0 554100 -233.6744 -233.6744 -0.0019132305 0.018503193 0.054604236 -0.078847121 -233.6744 0 554177 -233.6744 -233.6744 -0.00046658326 -0.00094667315 0.00031023433 -0.00076331095 -233.6744 0 Loop time of 6.60413 on 1 procs for 464 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.673231707 -233.674397036 -233.674397036 Force two-norm initial, final = 0.48807 3.30061e-06 Force max component initial, final = 0.421374 2.06616e-06 Final line search alpha, max atom move = 1 2.06616e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5701 | 5.5701 | 5.5701 | 0.0 | 84.34 Neigh | 0.37804 | 0.37804 | 0.37804 | 0.0 | 5.72 Comm | 0.16518 | 0.16518 | 0.16518 | 0.0 | 2.50 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.021457 | 0.021457 | 0.021457 | 0.0 | 0.32 Other | | 0.4692 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554177 -233.69791 -233.69791 -24.112489 54.291171 -33.492053 -93.136585 -233.69791 0 554200 -233.69817 -233.69817 -1.9789989 -5.9981686 -3.0150978 3.0762698 -233.69817 0 554300 -233.69821 -233.69821 -0.48272432 -0.79259639 0.48079037 -1.1363669 -233.69821 0 554400 -233.69821 -233.69821 -0.25250869 -1.1519449 0.30104118 0.09337769 -233.69821 0 554500 -233.69821 -233.69821 0.64561874 1.2572172 0.17773092 0.50190809 -233.69821 0 554600 -233.69821 -233.69821 0.055906553 0.2256807 0.035594855 -0.093555894 -233.69821 0 554700 -233.69821 -233.69821 -0.03681798 -0.040716063 -0.127161 0.057423124 -233.69821 0 554800 -233.69821 -233.69821 0.022821943 0.025787783 0.087889433 -0.045211387 -233.69821 0 554900 -233.69821 -233.69821 -0.00066394253 0.016740488 -0.0096822969 -0.0090500188 -233.69821 0 555000 -233.69821 -233.69821 -0.00024452451 -0.0011653551 0.0011985161 -0.00076673448 -233.69821 0 555100 -233.69821 -233.69821 6.3632224e-08 1.5513065e-07 1.7225981e-07 -1.3649379e-07 -233.69821 0 555200 -233.69821 -233.69821 5.1962138e-10 1.9185921e-08 6.0666242e-09 -2.3693681e-08 -233.69821 0 555300 -233.69821 -233.69821 -2.0886346e-08 -2.5783061e-08 -1.1251159e-08 -2.5624818e-08 -233.69821 0 555400 -233.69821 -233.69821 3.356074e-10 5.5269886e-10 -1.8702497e-12 4.5599359e-10 -233.69821 0 555405 -233.69821 -233.69821 -2.2922597e-09 -2.4121637e-09 -1.6531238e-09 -2.8114917e-09 -233.69821 0 Loop time of 16.5666 on 1 procs for 1228 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.697913684 -233.698208124 -233.698208124 Force two-norm initial, final = 0.252066 9.09604e-12 Force max component initial, final = 0.203315 6.13769e-12 Final line search alpha, max atom move = 1 6.13769e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.777 | 14.777 | 14.777 | 0.0 | 89.20 Neigh | 0.22712 | 0.22712 | 0.22712 | 0.0 | 1.37 Comm | 0.36363 | 0.36363 | 0.36363 | 0.0 | 2.19 Output | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.00 Modify | 0.0024707 | 0.0024707 | 0.0024707 | 0.0 | 0.01 Other | | 1.196 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27693 ave 27693 max 27693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27693 Ave neighs/atom = 238.733 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 : 555405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555405 -233.69175 -233.69175 4.8142331 7.8392716 -16.443252 23.046679 -233.69175 0 555500 -233.69181 -233.69181 -0.75065397 2.0353102 -2.4692686 -1.8180035 -233.69181 0 555600 -233.69181 -233.69181 -0.25188746 -0.1515418 -0.20813094 -0.39598963 -233.69181 0 555700 -233.69181 -233.69181 -0.01232127 0.033225018 0.027561733 -0.09775056 -233.69181 0 555800 -233.69181 -233.69181 -0.016578929 -0.41223957 0.33457332 0.027929462 -233.69181 0 555900 -233.69181 -233.69181 -0.006847263 -0.13492878 0.10468698 0.0097000108 -233.69181 0 556000 -233.69181 -233.69181 0.018079171 0.020732147 0.018442484 0.015062881 -233.69181 0 556100 -233.69181 -233.69181 0.0010673367 0.00075104672 0.0010314797 0.0014194837 -233.69181 0 556200 -233.69181 -233.69181 7.7492316e-07 -1.227274e-07 -3.2158029e-07 2.7690772e-06 -233.69181 0 556300 -233.69181 -233.69181 3.6516445e-11 -2.4093515e-10 -1.1578836e-09 1.5083681e-09 -233.69181 0 556316 -233.69181 -233.69181 -6.1145922e-10 -2.6602526e-10 -9.1587416e-10 -6.5247823e-10 -233.69181 0 Loop time of 12.3049 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 = -233.691754272 -233.691806903 -233.691806903 Force two-norm initial, final = 0.0680385 2.90655e-12 Force max component initial, final = 0.0503072 1.99928e-12 Final line search alpha, max atom move = 1 1.99928e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.094 | 11.094 | 11.094 | 0.0 | 90.16 Neigh | 0.1697 | 0.1697 | 0.1697 | 0.0 | 1.38 Comm | 0.25161 | 0.25161 | 0.25161 | 0.0 | 2.04 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0018616 | 0.0018616 | 0.0018616 | 0.0 | 0.02 Other | | 0.7876 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27695 ave 27695 max 27695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27695 Ave neighs/atom = 238.75 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 : 556316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556316 -233.65488 -233.65488 36.720525 -37.19575 0.29901406 147.05831 -233.65488 0 556400 -233.6555 -233.6555 -0.4957552 1.1392417 -1.8724538 -0.75405346 -233.6555 0 556500 -233.65551 -233.65551 0.61085486 2.6894567 0.60471403 -1.4616062 -233.65551 0 556600 -233.65551 -233.65551 -0.026705241 0.31552843 -0.13783221 -0.25781195 -233.65551 0 556700 -233.65551 -233.65551 0.0034867192 0.0026079716 0.0011468063 0.0067053797 -233.65551 0 556800 -233.65551 -233.65551 -0.00011515821 4.8308178e-05 -8.113998e-05 -0.00031264284 -233.65551 0 556900 -233.65551 -233.65551 -1.7677234e-07 3.292299e-08 1.7373738e-07 -7.3697738e-07 -233.65551 0 557000 -233.65551 -233.65551 2.5056175e-08 7.216344e-08 -6.3356398e-08 6.6361484e-08 -233.65551 0 557100 -233.65551 -233.65551 -2.5770773e-10 -1.4973098e-09 -2.8351649e-10 1.0077031e-09 -233.65551 0 557163 -233.65551 -233.65551 8.2920323e-09 1.0185953e-08 -2.9913267e-09 1.768147e-08 -233.65551 0 Loop time of 11.6727 on 1 procs for 847 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 = -233.654882488 -233.655511962 -233.655511962 Force two-norm initial, final = 0.340534 4.51216e-11 Force max component initial, final = 0.321009 3.85936e-11 Final line search alpha, max atom move = 1 3.85936e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.321 | 10.321 | 10.321 | 0.0 | 88.42 Neigh | 0.39517 | 0.39517 | 0.39517 | 0.0 | 3.39 Comm | 0.24274 | 0.24274 | 0.24274 | 0.0 | 2.08 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.0017061 | 0.0017061 | 0.0017061 | 0.0 | 0.01 Other | | 0.7121 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27688 ave 27688 max 27688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27688 Ave neighs/atom = 238.69 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557163 -233.59179 -233.59179 60.962097 -82.918491 11.880787 253.924 -233.59179 0 557200 -233.59346 -233.59346 -1.9449545 -2.8368128 -5.8580705 2.8600198 -233.59346 0 557300 -233.59357 -233.59357 -0.23631106 -0.1623131 -0.14379079 -0.40282929 -233.59357 0 557400 -233.59357 -233.59357 0.26970487 0.45247379 0.26827712 0.088363707 -233.59357 0 557500 -233.59357 -233.59357 0.12414491 0.36144582 0.25336503 -0.24237613 -233.59357 0 557600 -233.59357 -233.59357 -0.00099462196 -0.0076763016 -0.010053808 0.014746243 -233.59357 0 557700 -233.59357 -233.59357 -0.0058189396 -0.0053323051 -0.0035912329 -0.0085332808 -233.59357 0 557800 -233.59357 -233.59357 1.5844804e-05 -9.7524428e-06 8.5095875e-05 -2.780902e-05 -233.59357 0 557900 -233.59357 -233.59357 4.6353652e-07 3.9682959e-06 -2.4500796e-06 -1.276068e-07 -233.59357 0 558000 -233.59357 -233.59357 -6.3294726e-10 -2.2471922e-09 -5.2159859e-10 8.6994898e-10 -233.59357 0 558039 -233.59357 -233.59357 1.9246767e-10 4.4087224e-10 3.6619838e-10 -2.2966761e-10 -233.59357 0 Loop time of 12.2208 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 = -233.591788829 -233.593570108 -233.593570108 Force two-norm initial, final = 0.599078 2.60057e-12 Force max component initial, final = 0.554334 9.62784e-13 Final line search alpha, max atom move = 1 9.62784e-13 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.951 | 10.951 | 10.951 | 0.0 | 89.61 Neigh | 0.38985 | 0.38985 | 0.38985 | 0.0 | 3.19 Comm | 0.25416 | 0.25416 | 0.25416 | 0.0 | 2.08 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.001806 | 0.001806 | 0.001806 | 0.0 | 0.01 Other | | 0.6235 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27680 ave 27680 max 27680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27680 Ave neighs/atom = 238.621 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558039 -233.51012 -233.51012 78.54285 -116.64593 21.307991 330.96649 -233.51012 0 558100 -233.51304 -233.51304 1.7105406 -5.3452717 4.2813298 6.1955638 -233.51304 0 558200 -233.51314 -233.51314 0.27133683 1.1317024 -1.1333153 0.81562336 -233.51314 0 558300 -233.51314 -233.51314 0.0028690718 0.01789598 0.060786877 -0.070075642 -233.51314 0 558400 -233.51314 -233.51314 0.0034585692 0.018323207 0.014856602 -0.022804102 -233.51314 0 558500 -233.51314 -233.51314 0.0020858949 -0.014873825 -5.3640608e-07 0.021132046 -233.51314 0 558600 -233.51314 -233.51314 -0.00056462641 0.00078113863 -0.0016366884 -0.00083832942 -233.51314 0 558700 -233.51314 -233.51314 9.1163286e-05 2.3215523e-05 0.00018921023 6.1064105e-05 -233.51314 0 558800 -233.51314 -233.51314 -2.4292399e-08 2.4377038e-07 -3.4458948e-07 2.7941909e-08 -233.51314 0 558900 -233.51314 -233.51314 -4.6756371e-08 -3.1671102e-08 -5.013636e-08 -5.8461651e-08 -233.51314 0 559000 -233.51314 -233.51314 4.1906243e-09 5.7011228e-09 3.0890041e-09 3.7817461e-09 -233.51314 0 559100 -233.51314 -233.51314 -7.6513818e-10 -4.8339943e-10 -2.5321264e-09 7.2011128e-10 -233.51314 0 559143 -233.51314 -233.51314 9.678818e-10 2.3604415e-10 -2.565868e-09 5.2334692e-09 -233.51314 0 Loop time of 15.176 on 1 procs for 1104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.51011861 -233.513138657 -233.513138657 Force two-norm initial, final = 0.787625 1.31336e-11 Force max component initial, final = 0.722639 1.14253e-11 Final line search alpha, max atom move = 1 1.14253e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.573 | 13.573 | 13.573 | 0.0 | 89.43 Neigh | 0.38237 | 0.38237 | 0.38237 | 0.0 | 2.52 Comm | 0.23697 | 0.23697 | 0.23697 | 0.0 | 1.56 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.00 Modify | 0.0022554 | 0.0022554 | 0.0022554 | 0.0 | 0.01 Other | | 0.9813 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 79 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 : 559143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559143 -233.41853 -233.41853 93.077566 -131.95555 26.965996 384.22225 -233.41853 0 559200 -233.42217 -233.42217 -29.168673 -20.817152 -45.174127 -21.514741 -233.42217 0 559300 -233.42238 -233.42238 0.76400922 1.5235985 -0.10109001 0.86951919 -233.42238 0 559400 -233.42239 -233.42239 -0.46155003 -0.43554987 -0.64450399 -0.30459624 -233.42239 0 559500 -233.42239 -233.42239 0.049185693 0.073962607 -0.43564811 0.50924258 -233.42239 0 559600 -233.42239 -233.42239 0.021318306 0.035141705 -0.044569761 0.073382973 -233.42239 0 559700 -233.42239 -233.42239 -0.026965889 -0.094211221 -0.06470368 0.078017235 -233.42239 0 559800 -233.42239 -233.42239 0.010819293 0.0095053859 0.028616639 -0.0056641459 -233.42239 0 559900 -233.42239 -233.42239 -0.0034288071 0.0070684925 0.0053039476 -0.022658861 -233.42239 0 560000 -233.42239 -233.42239 -0.0045654071 -0.0084153415 -0.019348014 0.014067134 -233.42239 0 560100 -233.42239 -233.42239 -0.0025666236 -0.008048076 0.007816605 -0.0074683999 -233.42239 0 560112 -233.42239 -233.42239 -0.0029632415 -0.013053295 -0.0027485302 0.0069121009 -233.42239 0 Loop time of 13.6107 on 1 procs for 969 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.418533543 -233.422388422 -233.422388422 Force two-norm initial, final = 0.911658 3.41349e-05 Force max component initial, final = 0.839106 2.85215e-05 Final line search alpha, max atom move = 1 2.85215e-05 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.579 | 11.579 | 11.579 | 0.0 | 85.07 Neigh | 0.78239 | 0.78239 | 0.78239 | 0.0 | 5.75 Comm | 0.28982 | 0.28982 | 0.28982 | 0.0 | 2.13 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.0019588 | 0.0019588 | 0.0019588 | 0.0 | 0.01 Other | | 0.957 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27649 ave 27649 max 27649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27649 Ave neighs/atom = 238.353 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560112 -233.37346 -233.37346 46.111816 2.2749488 -59.075289 195.13579 -233.37346 0 560200 -233.37448 -233.37448 -0.6864351 -0.92677717 -0.85302639 -0.27950174 -233.37448 0 560300 -233.37448 -233.37448 0.56868143 0.62111191 0.41054016 0.67439221 -233.37448 0 560400 -233.37449 -233.37449 -0.32145346 0.31270741 -0.78247572 -0.49459207 -233.37449 0 560500 -233.37449 -233.37449 0.3460286 1.0279381 0.22116875 -0.21102108 -233.37449 0 560600 -233.37449 -233.37449 0.096746206 0.058274555 0.055844834 0.17611923 -233.37449 0 560700 -233.37449 -233.37449 0.036949635 0.065114461 0.041810383 0.0039240591 -233.37449 0 560800 -233.37449 -233.37449 0.045199862 0.066683887 -0.014336292 0.08325199 -233.37449 0 560900 -233.37449 -233.37449 6.8103491e-05 -2.049478e-05 -2.1692508e-05 0.00024649776 -233.37449 0 561000 -233.37449 -233.37449 -3.8760333e-07 1.8444276e-06 -2.7660553e-06 -2.4118222e-07 -233.37449 0 561100 -233.37449 -233.37449 1.1606479e-08 -5.5859138e-08 -5.0050198e-08 1.4072877e-07 -233.37449 0 561158 -233.37449 -233.37449 -6.0325872e-09 -1.8465219e-09 -8.2362398e-09 -8.0149998e-09 -233.37449 0 Loop time of 14.2994 on 1 procs for 1046 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.373461391 -233.374486874 -233.374486874 Force two-norm initial, final = 0.457348 2.56278e-11 Force max component initial, final = 0.42627 1.79955e-11 Final line search alpha, max atom move = 1 1.79955e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.537 | 12.537 | 12.537 | 0.0 | 87.68 Neigh | 0.30163 | 0.30163 | 0.30163 | 0.0 | 2.11 Comm | 0.35484 | 0.35484 | 0.35484 | 0.0 | 2.48 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0021296 | 0.0021296 | 0.0021296 | 0.0 | 0.01 Other | | 1.103 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 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 : 561158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561158 -233.27119 -233.27119 106.87157 -138.80513 26.004651 433.41518 -233.27119 0 561200 -233.27566 -233.27566 0.73823365 -18.759239 12.246982 8.7269576 -233.27566 0 561300 -233.27585 -233.27585 0.42123847 -0.62143182 1.34096 0.54418722 -233.27585 0 561400 -233.27586 -233.27586 -0.097796364 0.22567444 -0.6780005 0.15893697 -233.27586 0 561500 -233.27586 -233.27586 0.22976359 0.29838348 0.085775111 0.30513219 -233.27586 0 561600 -233.27586 -233.27586 0.019203921 0.015223344 -0.013960535 0.056348953 -233.27586 0 561700 -233.27586 -233.27586 0.0023931531 0.0025566572 0.0013618097 0.0032609923 -233.27586 0 561800 -233.27586 -233.27586 0.00025441518 -0.00084452729 0.00096050165 0.00064727116 -233.27586 0 561900 -233.27586 -233.27586 -0.00029430015 -0.00027226571 -0.00019794357 -0.00041269118 -233.27586 0 562000 -233.27586 -233.27586 1.1621807e-08 6.704382e-09 2.1061014e-08 7.1000259e-09 -233.27586 0 562002 -233.27586 -233.27586 1.9763933e-09 3.3681189e-09 3.1042675e-09 -5.4320638e-10 -233.27586 0 Loop time of 11.9952 on 1 procs for 844 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.271188233 -233.275859105 -233.275859105 Force two-norm initial, final = 1.02033 1.75246e-11 Force max component initial, final = 0.94691 7.36248e-12 Final line search alpha, max atom move = 1 7.36248e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.319 | 10.319 | 10.319 | 0.0 | 86.03 Neigh | 0.63169 | 0.63169 | 0.63169 | 0.0 | 5.27 Comm | 0.19705 | 0.19705 | 0.19705 | 0.0 | 1.64 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.0017054 | 0.0017054 | 0.0017054 | 0.0 | 0.01 Other | | 0.8453 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27653 ave 27653 max 27653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27653 Ave neighs/atom = 238.388 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562002 -233.17824 -233.17824 96.929183 -140.14174 22.877398 408.05189 -233.17824 0 562100 -233.1823 -233.1823 1.8590103 2.8853755 -7.8319142 10.52357 -233.1823 0 562200 -233.18238 -233.18238 0.66005962 0.50511087 0.45077818 1.0242898 -233.18238 0 562300 -233.18239 -233.18239 -0.048110052 0.12673938 -0.29642728 0.025357749 -233.18239 0 562400 -233.18239 -233.18239 -0.32122277 -0.24945653 -0.13560406 -0.57860772 -233.18239 0 562500 -233.18239 -233.18239 -0.11741034 -0.11683983 -0.11293655 -0.12245463 -233.18239 0 562600 -233.18239 -233.18239 0.0023262961 0.010421692 0.0071100373 -0.010552841 -233.18239 0 562700 -233.18239 -233.18239 0.0030050724 0.0004878477 -0.0021613309 0.0106887 -233.18239 0 562800 -233.18239 -233.18239 -4.651426e-06 -3.1406595e-05 9.9377505e-06 7.5145665e-06 -233.18239 0 562900 -233.18239 -233.18239 -2.9116406e-08 1.1733268e-07 1.919211e-07 -3.96603e-07 -233.18239 0 563000 -233.18239 -233.18239 -1.2478419e-08 -3.4700596e-08 -8.9473424e-09 6.2126818e-09 -233.18239 0 563100 -233.18239 -233.18239 3.293133e-12 4.9779269e-10 -8.1278381e-12 -4.7978545e-10 -233.18239 0 563146 -233.18239 -233.18239 6.1016627e-10 6.4934126e-10 1.7506927e-09 -5.6953513e-10 -233.18239 0 Loop time of 16.0651 on 1 procs for 1144 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.178243913 -233.182386222 -233.182386222 Force two-norm initial, final = 0.967348 4.5202e-12 Force max component initial, final = 0.891768 3.82675e-12 Final line search alpha, max atom move = 1 3.82675e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.73 | 13.73 | 13.73 | 0.0 | 85.47 Neigh | 0.74615 | 0.74615 | 0.74615 | 0.0 | 4.64 Comm | 0.47314 | 0.47314 | 0.47314 | 0.0 | 2.95 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.022752 | 0.022752 | 0.022752 | 0.0 | 0.14 Other | | 1.092 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27654 ave 27654 max 27654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27654 Ave neighs/atom = 238.397 Neighbor list builds = 136 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563146 -233.095 -233.095 89.027046 -126.45815 22.312633 371.22666 -233.095 0 563200 -233.09826 -233.09826 1.0608202 -0.51677539 -0.48578812 4.1850241 -233.09826 0 563300 -233.09836 -233.09836 -0.030810317 -0.30523286 0.46250563 -0.24970371 -233.09836 0 563400 -233.09836 -233.09836 -0.040735228 -0.075674455 0.11462526 -0.16115649 -233.09836 0 563500 -233.09836 -233.09836 -0.16041326 -0.19665565 -0.10560061 -0.17898353 -233.09836 0 563600 -233.09836 -233.09836 0.005392801 0.0022708887 0.0069717535 0.0069357608 -233.09836 0 563700 -233.09836 -233.09836 -3.066984e-05 0.011264516 0.0015583873 -0.012914912 -233.09836 0 563800 -233.09836 -233.09836 -0.0018320173 -0.0033030039 -0.003414746 0.0012216981 -233.09836 0 563880 -233.09836 -233.09836 0.00049404235 0.00041764768 0.00041065173 0.00065382763 -233.09836 0 Loop time of 10.2866 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.095000098 -233.09836344 -233.09836344 Force two-norm initial, final = 0.879323 1.9214e-06 Force max component initial, final = 0.811522 1.42918e-06 Final line search alpha, max atom move = 1 1.42918e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9317 | 8.9317 | 8.9317 | 0.0 | 86.83 Neigh | 0.55951 | 0.55951 | 0.55951 | 0.0 | 5.44 Comm | 0.20478 | 0.20478 | 0.20478 | 0.0 | 1.99 Output | 0.020671 | 0.020671 | 0.020671 | 0.0 | 0.20 Modify | 0.0014639 | 0.0014639 | 0.0014639 | 0.0 | 0.01 Other | | 0.5685 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27756 ave 27756 max 27756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27756 Ave neighs/atom = 239.276 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563880 -233.02443 -233.02443 76.563384 -112.0645 21.039008 320.71565 -233.02443 0 563900 -233.02657 -233.02657 -4.2092959 -6.8738044 3.6837321 -9.4378153 -233.02657 0 564000 -233.02687 -233.02687 -1.0980806 -1.191568 -0.63483166 -1.467842 -233.02687 0 564100 -233.02689 -233.02689 0.14635626 0.25066765 0.22247512 -0.034074001 -233.02689 0 564200 -233.02689 -233.02689 0.024863826 0.29967613 -0.018683777 -0.20640087 -233.02689 0 564300 -233.02689 -233.02689 -0.0057543068 -0.0098346035 0.00010311594 -0.0075314328 -233.02689 0 564400 -233.02689 -233.02689 -3.18277e-05 -0.00011671938 -0.00013640926 0.00015764553 -233.02689 0 564500 -233.02689 -233.02689 4.6376059e-05 4.7052472e-05 3.9948118e-05 5.2127587e-05 -233.02689 0 564600 -233.02689 -233.02689 1.4739271e-06 -5.1917756e-07 -3.109496e-07 5.2519084e-06 -233.02689 0 564627 -233.02689 -233.02689 1.6288261e-07 2.9138789e-07 -1.2485655e-09 1.9850849e-07 -233.02689 0 Loop time of 10.6767 on 1 procs for 747 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.024429673 -233.026886303 -233.026886303 Force two-norm initial, final = 0.761522 1.69331e-09 Force max component initial, final = 0.701289 6.37398e-10 Final line search alpha, max atom move = 1 6.37398e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1247 | 9.1247 | 9.1247 | 0.0 | 85.46 Neigh | 0.66921 | 0.66921 | 0.66921 | 0.0 | 6.27 Comm | 0.2657 | 0.2657 | 0.2657 | 0.0 | 2.49 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0015264 | 0.0015264 | 0.0015264 | 0.0 | 0.01 Other | | 0.6153 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27757 ave 27757 max 27757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27757 Ave neighs/atom = 239.284 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564627 -232.96852 -232.96852 64.894256 -83.202372 18.032322 259.85282 -232.96852 0 564700 -232.97005 -232.97005 3.8849471 0.23361109 0.80109668 10.620133 -232.97005 0 564800 -232.9701 -232.9701 0.0040903744 -0.047552724 -0.0035364054 0.063360253 -232.9701 0 564900 -232.9701 -232.9701 0.28022468 0.63992488 0.15228715 0.048462006 -232.9701 0 565000 -232.9701 -232.9701 -0.010034309 0.010032916 -0.012094978 -0.028040864 -232.9701 0 565100 -232.9701 -232.9701 0.015937371 0.012891647 0.026693714 0.0082267527 -232.9701 0 565200 -232.9701 -232.9701 -5.0594839e-05 0.00013822053 -0.0017330979 0.0014430928 -232.9701 0 565300 -232.9701 -232.9701 -1.1267836e-06 -8.8124739e-06 -2.1313552e-06 7.5634785e-06 -232.9701 0 565400 -232.9701 -232.9701 2.0394083e-08 2.077054e-08 3.0285306e-08 1.0126404e-08 -232.9701 0 565491 -232.9701 -232.9701 1.0653087e-09 7.2352104e-10 1.4586586e-09 1.0137466e-09 -232.9701 0 Loop time of 11.9304 on 1 procs for 864 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.968517393 -232.970101798 -232.970101798 Force two-norm initial, final = 0.611669 5.59198e-12 Force max component initial, final = 0.568336 3.19076e-12 Final line search alpha, max atom move = 1 3.19076e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.305 | 10.305 | 10.305 | 0.0 | 86.37 Neigh | 0.39051 | 0.39051 | 0.39051 | 0.0 | 3.27 Comm | 0.34508 | 0.34508 | 0.34508 | 0.0 | 2.89 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.0018415 | 0.0018415 | 0.0018415 | 0.0 | 0.02 Other | | 0.8879 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27738 ave 27738 max 27738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27738 Ave neighs/atom = 239.121 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 : 565491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565491 -232.92842 -232.92842 46.554202 -62.055732 14.244266 187.47407 -232.92842 0 565500 -232.92902 -232.92902 -81.198825 -126.55538 -26.135402 -90.905695 -232.92902 0 565600 -232.92924 -232.92924 -0.68541884 1.8365589 -1.9430727 -1.9497428 -232.92924 0 565700 -232.92924 -232.92924 0.1520586 -2.6727255 1.659268 1.4696333 -232.92924 0 565800 -232.92925 -232.92925 0.8967108 0.56266557 0.71580676 1.4116601 -232.92925 0 565900 -232.92925 -232.92925 0.34913312 0.2514335 0.67924401 0.11672186 -232.92925 0 566000 -232.92925 -232.92925 0.057924821 0.0483512 0.037367705 0.088055559 -232.92925 0 566100 -232.92925 -232.92925 0.050151478 0.089675236 -0.011530062 0.072309261 -232.92925 0 566200 -232.92925 -232.92925 0.10236587 0.11726414 0.16531505 0.024518422 -232.92925 0 566300 -232.92925 -232.92925 1.3384896e-05 9.9718822e-05 -6.4244793e-05 4.6806582e-06 -232.92925 0 566400 -232.92925 -232.92925 1.8422785e-08 1.04871e-06 7.4287717e-07 -1.7363188e-06 -232.92925 0 566500 -232.92925 -232.92925 3.9759975e-10 -2.1260512e-09 -1.0159824e-08 1.3478675e-08 -232.92925 0 566579 -232.92925 -232.92925 -7.8305132e-10 -1.1071158e-09 -5.903248e-10 -6.5171337e-10 -232.92925 0 Loop time of 14.9878 on 1 procs for 1088 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.928418841 -232.929247549 -232.929247549 Force two-norm initial, final = 0.442821 5.32105e-12 Force max component initial, final = 0.410114 2.42243e-12 Final line search alpha, max atom move = 1 2.42243e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.153 | 13.153 | 13.153 | 0.0 | 87.76 Neigh | 0.34712 | 0.34712 | 0.34712 | 0.0 | 2.32 Comm | 0.41558 | 0.41558 | 0.41558 | 0.0 | 2.77 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.0021932 | 0.0021932 | 0.0021932 | 0.0 | 0.01 Other | | 1.069 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27738 ave 27738 max 27738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27738 Ave neighs/atom = 239.121 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566579 -232.90485 -232.90485 26.378166 -39.244892 8.6969112 109.68248 -232.90485 0 566600 -232.90511 -232.90511 -8.9223054 -33.327996 -5.9773149 12.538394 -232.90511 0 566700 -232.90514 -232.90514 1.0267525 -2.3163261 3.1546563 2.2419274 -232.90514 0 566800 -232.90514 -232.90514 -0.035949128 0.25025197 -0.17934823 -0.17875113 -232.90514 0 566900 -232.90514 -232.90514 0.081543149 0.18922338 0.036404548 0.019001521 -232.90514 0 567000 -232.90514 -232.90514 -0.0001006352 0.00065082587 -0.00041066036 -0.00054207109 -232.90514 0 567100 -232.90514 -232.90514 4.9624134e-08 -9.3582261e-07 -1.9503251e-06 3.0350201e-06 -232.90514 0 567200 -232.90514 -232.90514 2.4800387e-09 2.9811786e-09 -1.6281083e-09 6.0870458e-09 -232.90514 0 567289 -232.90514 -232.90514 -2.2250843e-10 1.0828777e-09 4.2863868e-11 -1.7932669e-09 -232.90514 0 Loop time of 9.57502 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.904850912 -232.905144184 -232.905144184 Force two-norm initial, final = 0.261363 6.65773e-12 Force max component initial, final = 0.239974 3.92341e-12 Final line search alpha, max atom move = 1 3.92341e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4921 | 8.4921 | 8.4921 | 0.0 | 88.69 Neigh | 0.19634 | 0.19634 | 0.19634 | 0.0 | 2.05 Comm | 0.20352 | 0.20352 | 0.20352 | 0.0 | 2.13 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0014162 | 0.0014162 | 0.0014162 | 0.0 | 0.01 Other | | 0.6814 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27728 ave 27728 max 27728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27728 Ave neighs/atom = 239.034 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 : 567289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567289 -232.898 -232.898 12.151245 -6.3255245 2.8372347 39.942024 -232.898 0 567300 -232.89802 -232.89802 -0.89901081 -1.5739318 -0.98723648 -0.13586418 -232.89802 0 567400 -232.89803 -232.89803 0.19245139 0.13091671 0.26971971 0.17671776 -232.89803 0 567500 -232.89803 -232.89803 -0.017449914 -0.072812789 -0.11477324 0.13523628 -232.89803 0 567540 -232.89803 -232.89803 -0.00014386051 0.00061837454 -0.00035484286 -0.00069511322 -232.89803 0 Loop time of 3.43189 on 1 procs for 251 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.897995618 -232.898033343 -232.898033343 Force two-norm initial, final = 0.0907271 1.59586e-05 Force max component initial, final = 0.0873963 3.74903e-06 Final line search alpha, max atom move = 1 3.74903e-06 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0876 | 3.0876 | 3.0876 | 0.0 | 89.97 Neigh | 0.057148 | 0.057148 | 0.057148 | 0.0 | 1.67 Comm | 0.11278 | 0.11278 | 0.11278 | 0.0 | 3.29 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.00 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.01 Other | | 0.1737 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27763 ave 27763 max 27763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27763 Ave neighs/atom = 239.336 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567540 -232.90802 -232.90802 -11.551664 14.992785 -2.6894012 -46.958374 -232.90802 0 567600 -232.90808 -232.90808 -0.11444558 0.072771242 0.40385546 -0.81996343 -232.90808 0 567700 -232.90808 -232.90808 -0.65479295 -1.1097554 0.42897302 -1.2835964 -232.90808 0 567800 -232.90808 -232.90808 -0.38175829 -0.90381139 -0.34114592 0.099682425 -232.90808 0 567900 -232.90808 -232.90808 -0.16160531 -0.3322658 0.062565353 -0.21511547 -232.90808 0 568000 -232.90808 -232.90808 0.026569407 -0.049863419 0.11901313 0.01055851 -232.90808 0 568100 -232.90808 -232.90808 0.03160426 0.059533246 0.020250298 0.015029236 -232.90808 0 568200 -232.90808 -232.90808 0.026192226 0.013655929 0.036181566 0.028739184 -232.90808 0 568300 -232.90808 -232.90808 0.00076189688 0.004501535 -0.0017899522 -0.00042589224 -232.90808 0 568400 -232.90808 -232.90808 -0.0070352652 -0.020802269 0.0033608939 -0.0036644202 -232.90808 0 568500 -232.90808 -232.90808 -0.001016234 -0.0017211346 -0.00044792719 -0.00087964036 -232.90808 0 568595 -232.90808 -232.90808 0.00016604236 0.00069460949 0.0004485631 -0.00064504551 -232.90808 0 Loop time of 14.1995 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.90801902 -232.908083831 -232.908083831 Force two-norm initial, final = 0.110895 2.32527e-06 Force max component initial, final = 0.102752 1.51983e-06 Final line search alpha, max atom move = 1 1.51983e-06 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.884 | 12.884 | 12.884 | 0.0 | 90.73 Neigh | 0.077834 | 0.077834 | 0.077834 | 0.0 | 0.55 Comm | 0.34378 | 0.34378 | 0.34378 | 0.0 | 2.42 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.0021772 | 0.0021772 | 0.0021772 | 0.0 | 0.02 Other | | 0.8917 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27755 ave 27755 max 27755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27755 Ave neighs/atom = 239.267 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 : 568595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568595 -232.93499 -232.93499 -28.251576 43.849195 -9.8274857 -118.77644 -232.93499 0 568600 -232.93522 -232.93522 -37.607599 5.2723162 -60.938908 -57.156205 -232.93522 0 568700 -232.93534 -232.93534 1.2247673 2.1197667 5.4687874 -3.9142523 -232.93534 0 568800 -232.93535 -232.93535 0.29191398 0.12489499 0.30249493 0.44835202 -232.93535 0 568900 -232.93535 -232.93535 -0.2804446 -0.36848336 0.058865323 -0.53171576 -232.93535 0 569000 -232.93535 -232.93535 -0.013771473 0.17121375 -0.37936974 0.16684157 -232.93535 0 569100 -232.93535 -232.93535 -0.0013818715 -0.015227696 0.0075995292 0.0034825523 -232.93535 0 569200 -232.93535 -232.93535 0.0005647343 -0.00010896442 -2.8034267e-05 0.0018312016 -232.93535 0 569300 -232.93535 -232.93535 -5.2729525e-09 3.6537338e-09 -1.5080439e-08 -4.3921529e-09 -232.93535 0 569400 -232.93535 -232.93535 -1.1324139e-08 2.0164091e-07 -2.8433343e-07 4.8720095e-08 -232.93535 0 569500 -232.93535 -232.93535 1.4779249e-10 3.2111082e-09 -2.1242827e-09 -6.4344809e-10 -232.93535 0 569589 -232.93535 -232.93535 4.3653505e-10 2.9618435e-10 5.7320313e-12 1.0076888e-09 -232.93535 0 Loop time of 13.7948 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 = -232.934985967 -232.935351722 -232.935351722 Force two-norm initial, final = 0.284218 2.67959e-12 Force max component initial, final = 0.259892 2.20495e-12 Final line search alpha, max atom move = 1 2.20495e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.028 | 12.028 | 12.028 | 0.0 | 87.19 Neigh | 0.38064 | 0.38064 | 0.38064 | 0.0 | 2.76 Comm | 0.34132 | 0.34132 | 0.34132 | 0.0 | 2.47 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0019937 | 0.0019937 | 0.0019937 | 0.0 | 0.01 Other | | 1.043 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27779 ave 27779 max 27779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27779 Ave neighs/atom = 239.474 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 : 569589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569589 -232.97839 -232.97839 -50.824915 62.39898 -15.115409 -199.75832 -232.97839 0 569600 -232.97915 -232.97915 -10.129734 -30.799945 2.4678127 -2.0570689 -232.97915 0 569700 -232.97933 -232.97933 0.68489953 -0.052169869 1.3463589 0.76050957 -232.97933 0 569800 -232.97934 -232.97934 0.038819294 0.092546709 0.064878903 -0.04096773 -232.97934 0 569900 -232.97934 -232.97934 -0.019495808 0.11403443 -0.041252617 -0.13126924 -232.97934 0 570000 -232.97934 -232.97934 -0.00088545656 -0.00018291502 5.1503855e-05 -0.0025249585 -232.97934 0 570100 -232.97934 -232.97934 -1.3712346e-07 5.6465032e-07 -1.3009167e-07 -8.4592904e-07 -232.97934 0 570200 -232.97934 -232.97934 1.5427588e-08 9.0563727e-08 1.0695109e-07 -1.5123206e-07 -232.97934 0 570298 -232.97934 -232.97934 2.4001722e-09 -2.4649213e-09 1.0135402e-08 -4.6996364e-10 -232.97934 0 Loop time of 9.98507 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.978391432 -232.979336627 -232.979336627 Force two-norm initial, final = 0.468828 2.29683e-11 Force max component initial, final = 0.437046 2.21724e-11 Final line search alpha, max atom move = 1 2.21724e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5533 | 8.5533 | 8.5533 | 0.0 | 85.66 Neigh | 0.4291 | 0.4291 | 0.4291 | 0.0 | 4.30 Comm | 0.33799 | 0.33799 | 0.33799 | 0.0 | 3.38 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.017832 | 0.017832 | 0.017832 | 0.0 | 0.18 Other | | 0.6466 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27804 ave 27804 max 27804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27804 Ave neighs/atom = 239.69 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 : 570298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570298 -233.03734 -233.03734 -61.499965 86.780995 -15.46198 -255.81891 -233.03734 0 570300 -233.03746 -233.03746 -29.441233 -41.818548 -39.192108 -7.3130429 -233.03746 0 570400 -233.03898 -233.03898 -4.2465788 -1.0935651 -7.5894313 -4.0567399 -233.03898 0 570500 -233.039 -233.039 0.065950049 0.58282834 -0.18859265 -0.19638554 -233.039 0 570600 -233.039 -233.039 0.041415436 0.0038333293 0.12750454 -0.0070915635 -233.039 0 570700 -233.039 -233.039 -0.026774689 -0.06402331 -0.026632669 0.010331913 -233.039 0 570800 -233.039 -233.039 0.001829895 0.014361749 -0.0087496998 -0.0001223643 -233.039 0 570900 -233.039 -233.039 0.00019863819 0.00023237205 0.00077151075 -0.00040796824 -233.039 0 571000 -233.039 -233.039 -5.6434335e-05 2.6492918e-06 -0.00013468123 -3.7271064e-05 -233.039 0 571100 -233.039 -233.039 3.6646482e-10 4.7645704e-08 -5.2047912e-08 5.5016028e-09 -233.039 0 571130 -233.039 -233.039 4.220242e-09 1.1058454e-09 2.0390142e-09 9.5158665e-09 -233.039 0 Loop time of 11.7054 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.037341449 -233.039000364 -233.039000364 Force two-norm initial, final = 0.605363 3.51404e-11 Force max component initial, final = 0.559609 2.08172e-11 Final line search alpha, max atom move = 1 2.08172e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.025 | 10.025 | 10.025 | 0.0 | 85.64 Neigh | 0.51919 | 0.51919 | 0.51919 | 0.0 | 4.44 Comm | 0.36193 | 0.36193 | 0.36193 | 0.0 | 3.09 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.022115 | 0.022115 | 0.022115 | 0.0 | 0.19 Other | | 0.7771 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27822 ave 27822 max 27822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27822 Ave neighs/atom = 239.845 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 : 571130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571130 -233.11055 -233.11055 -76.474928 107.88842 -19.19204 -318.12116 -233.11055 0 571200 -233.11305 -233.11305 -2.8635251 -1.2687714 -1.9828859 -5.3389179 -233.11305 0 571300 -233.1131 -233.1131 2.2910669 2.7253392 1.2932611 2.8546003 -233.1131 0 571400 -233.1131 -233.1131 0.37348316 1.1061238 0.58501811 -0.57069243 -233.1131 0 571500 -233.1131 -233.1131 0.050078816 0.076237953 0.049009372 0.024989124 -233.1131 0 571600 -233.1131 -233.1131 0.0020534444 -0.0013178659 0.002859433 0.0046187659 -233.1131 0 571700 -233.1131 -233.1131 0.00019662942 0.0001815862 0.00018662706 0.00022167501 -233.1131 0 571800 -233.1131 -233.1131 2.2494259e-05 2.2197132e-05 2.6248138e-05 1.9037508e-05 -233.1131 0 571900 -233.1131 -233.1131 -4.2156165e-07 -4.0319389e-07 -4.3040047e-07 -4.3109058e-07 -233.1131 0 571971 -233.1131 -233.1131 -4.2195651e-10 -8.6424064e-10 -3.0615727e-10 -9.5471622e-11 -233.1131 0 Loop time of 11.7899 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.11054974 -233.113097096 -233.113097096 Force two-norm initial, final = 0.752219 3.01374e-12 Force max component initial, final = 0.695756 1.88942e-12 Final line search alpha, max atom move = 1 1.88942e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.411 | 10.411 | 10.411 | 0.0 | 88.30 Neigh | 0.42514 | 0.42514 | 0.42514 | 0.0 | 3.61 Comm | 0.16584 | 0.16584 | 0.16584 | 0.0 | 1.41 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0017059 | 0.0017059 | 0.0017059 | 0.0 | 0.01 Other | | 0.7858 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27820 ave 27820 max 27820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27820 Ave neighs/atom = 239.828 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 : 571971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571971 -233.19594 -233.19594 -84.405128 120.57059 -17.336876 -356.44909 -233.19594 0 572000 -233.19906 -233.19906 -0.79219964 8.6588641 5.1082616 -16.143725 -233.19906 0 572100 -233.19931 -233.19931 -0.85045136 -1.3271007 0.12430714 -1.3485606 -233.19931 0 572200 -233.19932 -233.19932 -0.15167371 -0.096433061 -0.36556667 0.0069786077 -233.19932 0 572300 -233.19932 -233.19932 0.073699089 0.29693757 -0.10175397 0.025913671 -233.19932 0 572400 -233.19932 -233.19932 6.0836986e-05 -0.0028714913 0.0078994648 -0.0048454625 -233.19932 0 572413 -233.19932 -233.19932 -0.00077625081 -0.0017108932 -0.00010130138 -0.00051655786 -233.19932 0 Loop time of 6.50821 on 1 procs for 442 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.195940857 -233.19931605 -233.19931605 Force two-norm initial, final = 0.84293 4.78135e-06 Force max component initial, final = 0.779391 3.73924e-06 Final line search alpha, max atom move = 1 3.73924e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5115 | 5.5115 | 5.5115 | 0.0 | 84.69 Neigh | 0.53133 | 0.53133 | 0.53133 | 0.0 | 8.16 Comm | 0.13319 | 0.13319 | 0.13319 | 0.0 | 2.05 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.01 Other | | 0.3311 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27684 ave 27684 max 27684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27684 Ave neighs/atom = 238.655 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572413 -233.29028 -233.29028 -93.814934 126.81848 -19.446457 -388.81683 -233.29028 0 572500 -233.29426 -233.29426 23.156334 41.969609 40.945217 -13.445823 -233.29426 0 572600 -233.29432 -233.29432 0.40242748 0.44005977 0.4950351 0.27218758 -233.29432 0 572700 -233.29432 -233.29432 -0.090811894 -0.093756459 -0.016827077 -0.16185215 -233.29432 0 572800 -233.29432 -233.29432 0.050061247 0.034326239 -0.14702445 0.26288195 -233.29432 0 572900 -233.29432 -233.29432 -0.003700956 -0.0062624272 -0.006611911 0.0017714701 -233.29432 0 573000 -233.29432 -233.29432 -0.0064856396 -0.011503951 -0.0042486114 -0.0037043569 -233.29432 0 573100 -233.29432 -233.29432 -0.00020667708 -6.9693904e-05 -8.0104863e-05 -0.00047023249 -233.29432 0 573200 -233.29432 -233.29432 3.0806045e-09 -4.810005e-09 9.7232314e-09 4.3285872e-09 -233.29432 0 Loop time of 11.1136 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.290275385 -233.294324221 -233.294324221 Force two-norm initial, final = 0.916264 3.23671e-11 Force max component initial, final = 0.849928 2.12501e-11 Final line search alpha, max atom move = 1 2.12501e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5852 | 9.5852 | 9.5852 | 0.0 | 86.25 Neigh | 0.45096 | 0.45096 | 0.45096 | 0.0 | 4.06 Comm | 0.36387 | 0.36387 | 0.36387 | 0.0 | 3.27 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 0.01 Other | | 0.7117 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573200 -233.38901 -233.38901 -94.962972 128.68211 -19.717622 -393.8534 -233.38901 0 573300 -233.39333 -233.39333 -0.18774417 -3.0979449 5.593977 -3.0592646 -233.39333 0 573400 -233.39336 -233.39336 -0.49819411 -0.21673915 -2.612604 1.3347608 -233.39336 0 573500 -233.39337 -233.39337 -0.5908596 0.045163548 0.8371436 -2.6548859 -233.39337 0 573600 -233.39337 -233.39337 -0.64473696 -1.4221551 0.063333981 -0.5753898 -233.39337 0 573700 -233.39337 -233.39337 0.30024552 -0.060831986 0.53248248 0.42908605 -233.39337 0 573800 -233.39337 -233.39337 -0.075804346 0.087256954 -0.40162913 0.086959138 -233.39337 0 573900 -233.39337 -233.39337 0.068442457 0.30770375 -0.0017523364 -0.10062404 -233.39337 0 574000 -233.39337 -233.39337 -0.048836716 -0.053055434 -0.062445767 -0.031008947 -233.39337 0 574100 -233.39337 -233.39337 0.00057181926 0.00034889292 0.00017443196 0.0011921329 -233.39337 0 574200 -233.39337 -233.39337 1.0410785e-05 8.1660725e-06 1.0151223e-05 1.2915059e-05 -233.39337 0 574300 -233.39337 -233.39337 -7.9650568e-08 6.343278e-07 8.241314e-07 -1.6974109e-06 -233.39337 0 574400 -233.39337 -233.39337 -2.3021562e-09 -9.326396e-09 7.3598957e-09 -4.9399682e-09 -233.39337 0 574500 -233.39337 -233.39337 1.338076e-09 2.777391e-09 1.6157182e-09 -3.7888132e-10 -233.39337 0 574518 -233.39337 -233.39337 1.5011435e-09 3.3346331e-09 9.7863527e-10 1.9016213e-10 -233.39337 0 Loop time of 18.5371 on 1 procs for 1318 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.38901012 -233.393371825 -233.393371825 Force two-norm initial, final = 0.928975 7.69964e-12 Force max component initial, final = 0.860689 7.28327e-12 Final line search alpha, max atom move = 1 7.28327e-12 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.943 | 15.943 | 15.943 | 0.0 | 86.01 Neigh | 0.84136 | 0.84136 | 0.84136 | 0.0 | 4.54 Comm | 0.50182 | 0.50182 | 0.50182 | 0.0 | 2.71 Output | 0.020923 | 0.020923 | 0.020923 | 0.0 | 0.11 Modify | 0.02304 | 0.02304 | 0.02304 | 0.0 | 0.12 Other | | 1.207 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 138 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 : 574518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574518 -233.48626 -233.48626 -91.241011 119.528 -12.933634 -380.3174 -233.48626 0 574600 -233.49036 -233.49036 0.36679272 -9.0900075 8.7424036 1.447982 -233.49036 0 574700 -233.4904 -233.4904 -1.182283 -1.1215367 -0.91644726 -1.508865 -233.4904 0 574800 -233.4904 -233.4904 0.020551799 -0.21437962 0.16197427 0.11406075 -233.4904 0 574900 -233.4904 -233.4904 0.0075031691 0.090574895 -0.088118696 0.020053308 -233.4904 0 575000 -233.4904 -233.4904 2.0760503e-05 0.0025005682 0.0010716185 -0.0035099052 -233.4904 0 575100 -233.4904 -233.4904 6.9608397e-06 -1.6311424e-05 8.2149058e-05 -4.4955115e-05 -233.4904 0 575129 -233.4904 -233.4904 1.8019127e-06 2.6087148e-06 8.3612139e-07 1.960902e-06 -233.4904 0 Loop time of 8.87038 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.486257297 -233.490402484 -233.490402484 Force two-norm initial, final = 0.893628 1.02736e-08 Force max component initial, final = 0.830857 5.69619e-09 Final line search alpha, max atom move = 1 5.69619e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5097 | 7.5097 | 7.5097 | 0.0 | 84.66 Neigh | 0.58831 | 0.58831 | 0.58831 | 0.0 | 6.63 Comm | 0.25389 | 0.25389 | 0.25389 | 0.0 | 2.86 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.01 Other | | 0.517 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 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 : 575129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575129 -233.57444 -233.57444 -84.725146 97.419346 -9.7896869 -341.8051 -233.57444 0 575200 -233.57774 -233.57774 15.752066 7.7324586 19.395202 20.128537 -233.57774 0 575300 -233.57785 -233.57785 0.51031559 -0.24351695 4.8948092 -3.1203454 -233.57785 0 575400 -233.57785 -233.57785 -0.0243351 0.13634407 0.013137132 -0.2224865 -233.57785 0 575500 -233.57785 -233.57785 -0.0029040406 0.016878413 -0.021657648 -0.0039328865 -233.57785 0 575600 -233.57785 -233.57785 -0.060828965 -0.081272229 -0.0721959 -0.029018765 -233.57785 0 575700 -233.57785 -233.57785 0.0065113005 -0.0066485204 0.063910027 -0.037727605 -233.57785 0 575800 -233.57785 -233.57785 0.009473001 -0.025660097 0.0069144148 0.047164685 -233.57785 0 575900 -233.57785 -233.57785 -0.001704996 -0.00051578852 -0.0027972775 -0.0018019218 -233.57785 0 576000 -233.57785 -233.57785 -1.5653825e-08 4.4861978e-10 -3.3440044e-08 -1.3970049e-08 -233.57785 0 576069 -233.57785 -233.57785 4.8115408e-10 1.5270475e-09 1.4795436e-09 -1.5631288e-09 -233.57785 0 Loop time of 13.1973 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.574437265 -233.577848308 -233.577848308 Force two-norm initial, final = 0.79689 5.33403e-11 Force max component initial, final = 0.746519 1.38953e-11 Final line search alpha, max atom move = 1 1.38953e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.736 | 11.736 | 11.736 | 0.0 | 88.93 Neigh | 0.49798 | 0.49798 | 0.49798 | 0.0 | 3.77 Comm | 0.36002 | 0.36002 | 0.36002 | 0.0 | 2.73 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.00 Modify | 0.022375 | 0.022375 | 0.022375 | 0.0 | 0.17 Other | | 0.5807 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576069 -233.64547 -233.64547 -66.618107 67.988575 2.5250174 -270.36791 -233.64547 0 576100 -233.64745 -233.64745 15.533637 11.88876 17.225249 17.4869 -233.64745 0 576200 -233.64762 -233.64762 0.52611982 1.7719241 2.3415095 -2.5350742 -233.64762 0 576300 -233.64762 -233.64762 -2.0868512 -0.73226691 -2.6800697 -2.848217 -233.64762 0 576400 -233.64763 -233.64763 0.10160024 0.086600922 0.54553331 -0.32733352 -233.64763 0 576500 -233.64763 -233.64763 0.093741566 -0.02887147 0.19129332 0.11880285 -233.64763 0 576600 -233.64763 -233.64763 -0.15889451 -0.19521186 -0.10047026 -0.18100141 -233.64763 0 576700 -233.64763 -233.64763 -0.077146555 -0.040009646 -0.010000316 -0.1814297 -233.64763 0 576800 -233.64763 -233.64763 -0.094070407 -0.071583368 -0.11528788 -0.095339977 -233.64763 0 576900 -233.64763 -233.64763 -0.00010471903 -0.00063551556 -0.00018965275 0.00051101122 -233.64763 0 577000 -233.64763 -233.64763 -1.6857512e-05 -7.5686019e-07 -2.0341588e-05 -2.9474089e-05 -233.64763 0 577100 -233.64763 -233.64763 -4.7749203e-06 -5.9574846e-07 -7.845853e-06 -5.8831595e-06 -233.64763 0 577200 -233.64763 -233.64763 7.4075004e-08 4.9048574e-08 8.6978542e-08 8.6197897e-08 -233.64763 0 577266 -233.64763 -233.64763 3.912973e-09 1.5450699e-09 3.8500323e-09 6.3438168e-09 -233.64763 0 Loop time of 16.7876 on 1 procs for 1197 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.645470661 -233.647625712 -233.647625712 Force two-norm initial, final = 0.62544 2.11548e-11 Force max component initial, final = 0.590352 1.38535e-11 Final line search alpha, max atom move = 1 1.38535e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.351 | 14.351 | 14.351 | 0.0 | 85.48 Neigh | 0.69717 | 0.69717 | 0.69717 | 0.0 | 4.15 Comm | 0.36404 | 0.36404 | 0.36404 | 0.0 | 2.17 Output | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.00 Modify | 0.0024455 | 0.0024455 | 0.0024455 | 0.0 | 0.01 Other | | 1.373 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27672 ave 27672 max 27672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27672 Ave neighs/atom = 238.552 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577266 -233.69163 -233.69163 -44.382702 25.662577 17.367873 -176.17856 -233.69163 0 577300 -233.69247 -233.69247 -5.1481392 -8.2558751 -2.2957454 -4.892797 -233.69247 0 577400 -233.69254 -233.69254 -3.9165024 -4.1100444 -8.743569 1.1041062 -233.69254 0 577500 -233.69254 -233.69254 -0.65295295 -0.16673541 -1.3466231 -0.4455003 -233.69254 0 577600 -233.69254 -233.69254 -0.063491736 -0.084259462 -0.014445192 -0.091770555 -233.69254 0 577700 -233.69254 -233.69254 -0.13428388 -0.12745118 -0.15065476 -0.12474569 -233.69254 0 577746 -233.69254 -233.69254 -4.9312365e-05 0.00068855699 -0.00046830148 -0.00036819261 -233.69254 0 Loop time of 7.05879 on 1 procs for 480 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.691627899 -233.692544116 -233.692544116 Force two-norm initial, final = 0.401645 1.37177e-05 Force max component initial, final = 0.384618 3.49636e-06 Final line search alpha, max atom move = 1 3.49636e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9265 | 5.9265 | 5.9265 | 0.0 | 83.96 Neigh | 0.50249 | 0.50249 | 0.50249 | 0.0 | 7.12 Comm | 0.18907 | 0.18907 | 0.18907 | 0.0 | 2.68 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.021394 | 0.021394 | 0.021394 | 0.0 | 0.30 Other | | 0.4191 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27682 ave 27682 max 27682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27682 Ave neighs/atom = 238.638 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577746 -233.70759 -233.70759 -15.393304 -19.858516 32.843491 -59.164888 -233.70759 0 577800 -233.70772 -233.70772 -0.66157672 -4.0221692 -0.94084534 2.9782844 -233.70772 0 577900 -233.70772 -233.70772 -0.14166288 0.099213536 -0.27833234 -0.24586985 -233.70772 0 578000 -233.70772 -233.70772 0.15600203 0.18075294 -0.10667325 0.3939264 -233.70772 0 578100 -233.70772 -233.70772 -0.00029701908 -6.3270934e-05 -0.00037529961 -0.00045248669 -233.70772 0 578200 -233.70772 -233.70772 -0.00049372086 -0.00046651043 -0.00029968816 -0.000714964 -233.70772 0 578300 -233.70772 -233.70772 -2.4293456e-06 -1.9194721e-06 -3.0469066e-06 -2.321658e-06 -233.70772 0 578400 -233.70772 -233.70772 2.4361413e-09 6.6182835e-09 6.0544422e-09 -5.364302e-09 -233.70772 0 578432 -233.70772 -233.70772 6.4779269e-09 2.4072084e-08 -7.1071418e-09 2.4688384e-09 -233.70772 0 Loop time of 9.39303 on 1 procs for 686 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.707586258 -233.707721685 -233.707721685 Force two-norm initial, final = 0.158131 5.93947e-11 Force max component initial, final = 0.129149 5.25452e-11 Final line search alpha, max atom move = 1 5.25452e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3782 | 8.3782 | 8.3782 | 0.0 | 89.20 Neigh | 0.19142 | 0.19142 | 0.19142 | 0.0 | 2.04 Comm | 0.17829 | 0.17829 | 0.17829 | 0.0 | 1.90 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.0014241 | 0.0014241 | 0.0014241 | 0.0 | 0.02 Other | | 0.6434 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27671 ave 27671 max 27671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27671 Ave neighs/atom = 238.543 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 : 578432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578432 -233.69225 -233.69225 13.247784 -69.04275 47.951534 60.834568 -233.69225 0 578500 -233.69239 -233.69239 -0.39320817 -2.2791629 0.93319096 0.1663474 -233.69239 0 578600 -233.6924 -233.6924 -0.14773298 0.050527047 -0.22140868 -0.2723173 -233.6924 0 578700 -233.6924 -233.6924 -0.0094396819 -0.011146399 -0.0098107158 -0.0073619307 -233.6924 0 578800 -233.6924 -233.6924 7.9516772e-07 -0.00025490326 -0.0003033278 0.00056061656 -233.6924 0 578900 -233.6924 -233.6924 3.0758141e-08 4.4305314e-08 3.7033036e-08 1.0936074e-08 -233.6924 0 578965 -233.6924 -233.6924 -1.2053456e-09 -1.2698777e-09 -3.15904e-10 -2.0302552e-09 -233.6924 0 Loop time of 7.28799 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.69224527 -233.692396682 -233.692396682 Force two-norm initial, final = 0.229519 9.62188e-12 Force max component initial, final = 0.150705 4.43143e-12 Final line search alpha, max atom move = 1 4.43143e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6387 | 6.6387 | 6.6387 | 0.0 | 91.09 Neigh | 0.1583 | 0.1583 | 0.1583 | 0.0 | 2.17 Comm | 0.1082 | 0.1082 | 0.1082 | 0.0 | 1.48 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.01 Other | | 0.3816 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27652 ave 27652 max 27652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27652 Ave neighs/atom = 238.379 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 : 578965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578965 -233.64927 -233.64927 43.380255 -108.54565 61.731208 176.95521 -233.64927 0 579000 -233.6501 -233.6501 -2.0770204 -4.8811121 0.64353021 -1.9934795 -233.6501 0 579100 -233.65016 -233.65016 -0.16819596 0.13795778 -0.22473864 -0.41780703 -233.65016 0 579200 -233.65016 -233.65016 -0.26232156 0.054154323 -0.6345505 -0.2065685 -233.65016 0 579300 -233.65016 -233.65016 -0.037537271 -0.052685965 -0.031609477 -0.028316372 -233.65016 0 579400 -233.65016 -233.65016 -0.02202297 -0.10499751 0.060539592 -0.021610992 -233.65016 0 579431 -233.65016 -233.65016 0.0035202944 0.0023767805 0.0053115229 0.0028725798 -233.65016 0 Loop time of 6.65495 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.649269835 -233.650163915 -233.650163915 Force two-norm initial, final = 0.481758 1.52794e-05 Force max component initial, final = 0.386267 1.1594e-05 Final line search alpha, max atom move = 1 1.1594e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6212 | 5.6212 | 5.6212 | 0.0 | 84.47 Neigh | 0.34856 | 0.34856 | 0.34856 | 0.0 | 5.24 Comm | 0.17337 | 0.17337 | 0.17337 | 0.0 | 2.61 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.01 Other | | 0.5106 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27640 ave 27640 max 27640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27640 Ave neighs/atom = 238.276 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 : 579431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579431 -233.58577 -233.58577 68.321347 -132.41565 70.541578 266.83811 -233.58577 0 579500 -233.58761 -233.58761 -12.477749 2.490372 -26.819047 -13.104572 -233.58761 0 579600 -233.58768 -233.58768 -0.30789576 0.70819414 -0.91220557 -0.71967583 -233.58768 0 579700 -233.58768 -233.58768 -0.25559832 -0.69482829 0.55420036 -0.62616704 -233.58768 0 579800 -233.58768 -233.58768 -0.0028525455 -0.077304555 0.011968295 0.056778623 -233.58768 0 579900 -233.58768 -233.58768 -0.026277863 -0.034076596 -0.026705729 -0.018051264 -233.58768 0 580000 -233.58768 -233.58768 0.0010036087 0.0049035735 -0.00032621157 -0.0015665358 -233.58768 0 580100 -233.58768 -233.58768 -0.00021656247 0.00063532203 -0.0023064063 0.0010213969 -233.58768 0 580200 -233.58768 -233.58768 -1.5066862e-07 3.3301764e-06 2.8497096e-06 -6.6318919e-06 -233.58768 0 580300 -233.58768 -233.58768 1.7218013e-09 -2.0039029e-09 -4.137449e-09 1.1306756e-08 -233.58768 0 580400 -233.58768 -233.58768 3.7877276e-10 8.3651195e-10 9.820684e-11 2.015995e-10 -233.58768 0 580446 -233.58768 -233.58768 -1.251623e-09 -1.4958406e-09 -8.0721213e-10 -1.4518163e-09 -233.58768 0 Loop time of 14.1346 on 1 procs for 1015 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.585774057 -233.587677406 -233.587677406 Force two-norm initial, final = 0.682268 5.0805e-12 Force max component initial, final = 0.582531 3.26696e-12 Final line search alpha, max atom move = 1 3.26696e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.268 | 12.268 | 12.268 | 0.0 | 86.80 Neigh | 0.38589 | 0.38589 | 0.38589 | 0.0 | 2.73 Comm | 0.31916 | 0.31916 | 0.31916 | 0.0 | 2.26 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.063257 | 0.063257 | 0.063257 | 0.0 | 0.45 Other | | 1.097 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27609 ave 27609 max 27609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27609 Ave neighs/atom = 238.009 Neighbor list builds = 100 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 : 580446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580446 -233.51016 -233.51016 79.495357 -149.89384 71.733717 316.64619 -233.51016 0 580500 -233.51275 -233.51275 9.7493207 4.3681044 -4.9507506 29.830608 -233.51275 0 580600 -233.51282 -233.51282 0.13147311 -0.2707752 0.18939761 0.47579692 -233.51282 0 580700 -233.51283 -233.51283 -0.050089053 -0.0047331554 0.25174111 -0.39727512 -233.51283 0 580800 -233.51283 -233.51283 0.0078486868 -0.0011924305 0.011006885 0.013731606 -233.51283 0 580900 -233.51283 -233.51283 -0.0004960295 -0.00093085842 -0.0038898419 0.0033326118 -233.51283 0 581000 -233.51283 -233.51283 -8.1217551e-05 0.00022707394 0.0010004361 -0.0014711627 -233.51283 0 581064 -233.51283 -233.51283 -4.8754392e-07 4.0456587e-06 1.9595029e-06 -7.4677933e-06 -233.51283 0 Loop time of 8.86291 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.510160987 -233.512825555 -233.512825555 Force two-norm initial, final = 0.798028 3.37386e-08 Force max component initial, final = 0.691388 1.63037e-08 Final line search alpha, max atom move = 1 1.63037e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4085 | 7.4085 | 7.4085 | 0.0 | 83.59 Neigh | 0.55142 | 0.55142 | 0.55142 | 0.0 | 6.22 Comm | 0.23633 | 0.23633 | 0.23633 | 0.0 | 2.67 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0012977 | 0.0012977 | 0.0012977 | 0.0 | 0.01 Other | | 0.6651 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27609 ave 27609 max 27609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27609 Ave neighs/atom = 238.009 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581064 -233.43031 -233.43031 80.1985 -160.12472 67.561665 333.15855 -233.43031 0 581100 -233.43309 -233.43309 34.98855 41.559482 59.874975 3.5311921 -233.43309 0 581200 -233.43328 -233.43328 0.20443618 0.16373769 0.22731955 0.22225128 -233.43328 0 581300 -233.43328 -233.43328 -0.7532497 -1.8827719 -0.65040495 0.27342775 -233.43328 0 581400 -233.43328 -233.43328 -0.04633286 0.086978053 -0.15349116 -0.072485472 -233.43328 0 581500 -233.43328 -233.43328 0.057667353 0.079362541 0.053119463 0.040520056 -233.43328 0 581600 -233.43328 -233.43328 -0.011528843 -0.0040146441 -0.02309703 -0.0074748535 -233.43328 0 581700 -233.43328 -233.43328 -1.6900392e-05 0.001144662 9.5683214e-05 -0.0012910464 -233.43328 0 581767 -233.43328 -233.43328 5.0648114e-05 1.8416319e-05 2.3995087e-05 0.00010953294 -233.43328 0 Loop time of 9.95088 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 = -233.430310798 -233.433276667 -233.433276667 Force two-norm initial, final = 0.8391 3.96327e-07 Force max component initial, final = 0.727593 2.39182e-07 Final line search alpha, max atom move = 1 2.39182e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5907 | 8.5907 | 8.5907 | 0.0 | 86.33 Neigh | 0.42378 | 0.42378 | 0.42378 | 0.0 | 4.26 Comm | 0.33833 | 0.33833 | 0.33833 | 0.0 | 3.40 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0014415 | 0.0014415 | 0.0014415 | 0.0 | 0.01 Other | | 0.5963 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27621 ave 27621 max 27621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27621 Ave neighs/atom = 238.112 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 : 581767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581767 -233.35283 -233.35283 78.102183 -153.56022 61.60246 326.26431 -233.35283 0 581800 -233.35542 -233.35542 11.886406 -68.593843 36.448293 67.804768 -233.35542 0 581900 -233.35563 -233.35563 -0.69230484 -1.8151677 -1.98495 1.7232032 -233.35563 0 582000 -233.35563 -233.35563 0.38266051 -0.15908369 0.78845214 0.51861309 -233.35563 0 582100 -233.35563 -233.35563 0.12986112 0.19437674 -0.32259862 0.51780522 -233.35563 0 582200 -233.35563 -233.35563 0.003406503 -0.012887264 -0.014179255 0.037286029 -233.35563 0 582300 -233.35563 -233.35563 0.0035418795 0.0037041121 0.0097765817 -0.0028550555 -233.35563 0 582400 -233.35563 -233.35563 0.00088258192 0.0022924964 0.00041524511 -5.999577e-05 -233.35563 0 582500 -233.35563 -233.35563 1.6709682e-06 -8.320852e-08 4.1042745e-07 4.6856856e-06 -233.35563 0 582564 -233.35563 -233.35563 2.816757e-09 -7.8672966e-08 -1.0784562e-08 9.7907798e-08 -233.35563 0 Loop time of 11.1575 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.352829503 -233.355634616 -233.355634616 Force two-norm initial, final = 0.817217 3.00989e-10 Force max component initial, final = 0.712694 2.13847e-10 Final line search alpha, max atom move = 1 2.13847e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7782 | 9.7782 | 9.7782 | 0.0 | 87.64 Neigh | 0.34598 | 0.34598 | 0.34598 | 0.0 | 3.10 Comm | 0.32214 | 0.32214 | 0.32214 | 0.0 | 2.89 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0015919 | 0.0015919 | 0.0015919 | 0.0 | 0.01 Other | | 0.7093 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27785 ave 27785 max 27785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27785 Ave neighs/atom = 239.526 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582564 -233.28281 -233.28281 71.884863 -139.108 55.348606 299.41399 -233.28281 0 582600 -233.28497 -233.28497 0.092675587 41.929551 -0.7605734 -40.890951 -233.28497 0 582700 -233.28511 -233.28511 -0.5402417 2.7958252 -1.9833468 -2.4332035 -233.28511 0 582800 -233.28512 -233.28512 -0.091320883 0.37086728 0.3247323 -0.96956224 -233.28512 0 582900 -233.28512 -233.28512 -0.020373886 -0.083162621 -0.022787231 0.044828194 -233.28512 0 583000 -233.28512 -233.28512 -0.1264807 -0.15215607 -0.09820489 -0.12908114 -233.28512 0 583050 -233.28512 -233.28512 0.0080881405 -0.0012308661 0.0056865359 0.019808752 -233.28512 0 Loop time of 7.33639 on 1 procs for 486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.282813958 -233.285124673 -233.285124673 Force two-norm initial, final = 0.747772 5.28424e-05 Force max component initial, final = 0.654188 4.3276e-05 Final line search alpha, max atom move = 1 4.3276e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9678 | 5.9678 | 5.9678 | 0.0 | 81.35 Neigh | 0.70159 | 0.70159 | 0.70159 | 0.0 | 9.56 Comm | 0.20064 | 0.20064 | 0.20064 | 0.0 | 2.73 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.01 Other | | 0.4652 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27769 ave 27769 max 27769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27769 Ave neighs/atom = 239.388 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583050 -233.22384 -233.22384 63.988149 -112.34051 46.29548 258.00948 -233.22384 0 583100 -233.22545 -233.22545 -2.4559688 4.6514915 -5.2156673 -6.8037306 -233.22545 0 583200 -233.2255 -233.2255 -0.57881936 -0.37471978 -1.235073 -0.12666529 -233.2255 0 583300 -233.22551 -233.22551 0.12789067 -0.28335063 0.18816617 0.47885647 -233.22551 0 583400 -233.22551 -233.22551 0.049890151 0.010339099 0.22859976 -0.089268408 -233.22551 0 583500 -233.22551 -233.22551 0.00087671268 -0.011348585 0.013717993 0.0002607296 -233.22551 0 583589 -233.22551 -233.22551 -0.00023640661 -7.8799452e-05 -0.00041623273 -0.00021418765 -233.22551 0 Loop time of 7.69287 on 1 procs for 539 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.223835459 -233.225506025 -233.225506025 Force two-norm initial, final = 0.637045 1.04616e-06 Force max component initial, final = 0.56384 9.09706e-07 Final line search alpha, max atom move = 1 9.09706e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4454 | 6.4454 | 6.4454 | 0.0 | 83.78 Neigh | 0.49026 | 0.49026 | 0.49026 | 0.0 | 6.37 Comm | 0.22689 | 0.22689 | 0.22689 | 0.0 | 2.95 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.01 Other | | 0.529 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27786 ave 27786 max 27786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27786 Ave neighs/atom = 239.534 Neighbor list builds = 87 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583589 -233.17827 -233.17827 49.757389 -83.098045 34.042873 198.32734 -233.17827 0 583600 -233.17906 -233.17906 0.41716481 -4.9941037 2.0174873 4.2281109 -233.17906 0 583700 -233.17927 -233.17927 1.501201 7.369766 -3.8853608 1.0191978 -233.17927 0 583800 -233.17928 -233.17928 0.13376696 -0.040411328 0.24549973 0.19621248 -233.17928 0 583900 -233.17928 -233.17928 0.051999642 -0.084804985 0.11457821 0.1262257 -233.17928 0 584000 -233.17928 -233.17928 -0.0015521928 0.0072558234 -0.018526461 0.006614059 -233.17928 0 584100 -233.17928 -233.17928 8.9087797e-05 0.00011875207 0.00017555372 -2.7042396e-05 -233.17928 0 584200 -233.17928 -233.17928 -2.0981223e-07 -4.8102615e-07 -2.0172961e-07 5.3319084e-08 -233.17928 0 584300 -233.17928 -233.17928 4.8056939e-08 1.0819859e-07 -1.0803853e-08 4.6776078e-08 -233.17928 0 584348 -233.17928 -233.17928 -2.2062301e-08 -3.2423206e-08 -1.7902911e-08 -1.5860787e-08 -233.17928 0 Loop time of 10.5035 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.178271979 -233.179278969 -233.179278969 Force two-norm initial, final = 0.486619 8.86423e-11 Force max component initial, final = 0.433493 7.08869e-11 Final line search alpha, max atom move = 1 7.08869e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3181 | 9.3181 | 9.3181 | 0.0 | 88.71 Neigh | 0.32785 | 0.32785 | 0.32785 | 0.0 | 3.12 Comm | 0.14788 | 0.14788 | 0.14788 | 0.0 | 1.41 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.00 Modify | 0.042169 | 0.042169 | 0.042169 | 0.0 | 0.40 Other | | 0.6672 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27798 ave 27798 max 27798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27798 Ave neighs/atom = 239.638 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 : 584348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584348 -233.14777 -233.14777 30.841609 -59.496834 20.943146 131.07852 -233.14777 0 584400 -233.1482 -233.1482 -0.055056014 -0.099898649 0.53859656 -0.60386595 -233.1482 0 584500 -233.14822 -233.14822 -0.3958424 0.82586904 -0.79036694 -1.2230293 -233.14822 0 584600 -233.14822 -233.14822 -0.05610266 -0.023299881 0.01860634 -0.16361444 -233.14822 0 584700 -233.14822 -233.14822 -0.0078393955 -0.010907012 0.0062472496 -0.018858424 -233.14822 0 584800 -233.14822 -233.14822 0.0026189984 -0.00068210238 0.0029608122 0.0055782854 -233.14822 0 584900 -233.14822 -233.14822 -0.0056726397 -0.0013719142 -0.0051433277 -0.010502677 -233.14822 0 585000 -233.14822 -233.14822 0.0028215135 0.0021757331 0.0021784094 0.0041103979 -233.14822 0 585100 -233.14822 -233.14822 6.790874e-08 -2.2603474e-06 6.7306092e-06 -4.2665355e-06 -233.14822 0 585200 -233.14822 -233.14822 -7.010009e-08 -7.8856035e-08 -6.4893129e-08 -6.6551106e-08 -233.14822 0 585300 -233.14822 -233.14822 -7.6895063e-09 -1.0859178e-08 -1.7919631e-08 5.7102902e-09 -233.14822 0 585400 -233.14822 -233.14822 7.3700557e-09 -1.0803582e-09 9.0101951e-09 1.418033e-08 -233.14822 0 585432 -233.14822 -233.14822 2.5805801e-09 -1.1707858e-09 1.1196314e-08 -2.2837885e-09 -233.14822 0 Loop time of 14.8226 on 1 procs for 1084 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.14776984 -233.148216514 -233.148216514 Force two-norm initial, final = 0.325209 2.59641e-11 Force max component initial, final = 0.286547 2.44774e-11 Final line search alpha, max atom move = 1 2.44774e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.11 | 13.11 | 13.11 | 0.0 | 88.45 Neigh | 0.35922 | 0.35922 | 0.35922 | 0.0 | 2.42 Comm | 0.3604 | 0.3604 | 0.3604 | 0.0 | 2.43 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.00 Modify | 0.022589 | 0.022589 | 0.022589 | 0.0 | 0.15 Other | | 0.9695 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27810 ave 27810 max 27810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27810 Ave neighs/atom = 239.741 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585432 -233.1332 -233.1332 16.045616 -28.18077 13.259085 63.058532 -233.1332 0 585500 -233.13331 -233.13331 1.2844908 2.0783299 -0.92447404 2.6996166 -233.13331 0 585600 -233.13331 -233.13331 -1.0482352 -1.0296795 -0.59004883 -1.5249773 -233.13331 0 585700 -233.13331 -233.13331 0.23722765 0.30426843 0.29061049 0.11680403 -233.13331 0 585800 -233.13331 -233.13331 -0.052273449 -0.09302533 -0.27419418 0.21039916 -233.13331 0 585900 -233.13331 -233.13331 -0.066311698 -0.047080121 -0.12485852 -0.026996456 -233.13331 0 586000 -233.13331 -233.13331 -0.00056134186 0.00093460674 -0.0012776754 -0.0013409569 -233.13331 0 586100 -233.13331 -233.13331 -0.00098968294 -0.0023732023 -6.4272973e-05 -0.00053157354 -233.13331 0 586200 -233.13331 -233.13331 -0.00017209031 -0.0003201276 -0.00037471611 0.00017857278 -233.13331 0 586300 -233.13331 -233.13331 -2.1320459e-09 4.0711935e-09 -1.6029662e-08 5.5623313e-09 -233.13331 0 586347 -233.13331 -233.13331 1.4651637e-08 2.242565e-08 8.9674083e-09 1.2561852e-08 -233.13331 0 Loop time of 12.3822 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.133196928 -233.133311915 -233.133311915 Force two-norm initial, final = 0.157473 5.97683e-11 Force max component initial, final = 0.137864 4.90328e-11 Final line search alpha, max atom move = 1 4.90328e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.105 | 11.105 | 11.105 | 0.0 | 89.68 Neigh | 0.10527 | 0.10527 | 0.10527 | 0.0 | 0.85 Comm | 0.33692 | 0.33692 | 0.33692 | 0.0 | 2.72 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.0018356 | 0.0018356 | 0.0018356 | 0.0 | 0.01 Other | | 0.8332 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27835 ave 27835 max 27835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27835 Ave neighs/atom = 239.957 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 : 586347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586347 -233.135 -233.135 -0.85012597 3.4660805 1.1388047 -7.1552631 -233.135 0 586400 -233.13501 -233.13501 -0.39517995 -2.217793 1.3535029 -0.3212498 -233.13501 0 586500 -233.13501 -233.13501 -0.20763858 -0.5754476 -0.48354963 0.43608151 -233.13501 0 586600 -233.13501 -233.13501 -0.30079571 0.06389132 -0.54833369 -0.41794478 -233.13501 0 586700 -233.13501 -233.13501 0.0195096 -0.14026956 0.02721968 0.17157868 -233.13501 0 586797 -233.13501 -233.13501 0.001157492 0.0036241332 -0.0013051457 0.0011534884 -233.13501 0 Loop time of 6.0851 on 1 procs for 450 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.135000762 -233.135012083 -233.135012083 Force two-norm initial, final = 0.0204457 1.4968e-05 Force max component initial, final = 0.0156442 7.9237e-06 Final line search alpha, max atom move = 1 7.9237e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4418 | 5.4418 | 5.4418 | 0.0 | 89.43 Neigh | 0.068695 | 0.068695 | 0.068695 | 0.0 | 1.13 Comm | 0.18025 | 0.18025 | 0.18025 | 0.0 | 2.96 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.02 Other | | 0.3933 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27833 ave 27833 max 27833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27833 Ave neighs/atom = 239.94 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 : 586797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586797 -233.15311 -233.15311 -19.187367 36.724065 -12.659051 -81.627114 -233.15311 0 586800 -233.15313 -233.15313 2.2950134 -39.501148 41.88552 4.5006678 -233.15313 0 586900 -233.15328 -233.15328 -0.4145104 -0.39898684 -0.13646749 -0.70807687 -233.15328 0 587000 -233.15328 -233.15328 0.014665904 0.024319599 0.049143993 -0.029465881 -233.15328 0 587100 -233.15328 -233.15328 0.0013154057 -0.00090111234 0.0045253228 0.00032200678 -233.15328 0 587200 -233.15328 -233.15328 2.8021523e-05 1.2423865e-05 6.593257e-05 5.7081337e-06 -233.15328 0 587300 -233.15328 -233.15328 -7.7660112e-10 1.7290397e-08 3.2443693e-09 -2.286457e-08 -233.15328 0 587400 -233.15328 -233.15328 -1.2923984e-08 -1.7787695e-08 -2.295382e-08 1.9695635e-09 -233.15328 0 Loop time of 8.36026 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.153113154 -233.153278859 -233.153278859 Force two-norm initial, final = 0.201672 6.41978e-11 Force max component initial, final = 0.178468 5.01839e-11 Final line search alpha, max atom move = 1 5.01839e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4221 | 7.4221 | 7.4221 | 0.0 | 88.78 Neigh | 0.1928 | 0.1928 | 0.1928 | 0.0 | 2.31 Comm | 0.11392 | 0.11392 | 0.11392 | 0.0 | 1.36 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.021627 | 0.021627 | 0.021627 | 0.0 | 0.26 Other | | 0.6096 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27843 ave 27843 max 27843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27843 Ave neighs/atom = 240.026 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 : 587400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587400 -233.18709 -233.18709 -30.726445 66.67843 -21.523796 -137.33397 -233.18709 0 587500 -233.18761 -233.18761 1.7991204 1.7504055 -4.2723634 7.9193189 -233.18761 0 587600 -233.18761 -233.18761 0.056009194 -0.68847146 0.37420371 0.48229533 -233.18761 0 587700 -233.18761 -233.18761 -0.14697927 -0.48094093 0.0070806378 0.032922471 -233.18761 0 587800 -233.18761 -233.18761 0.0023921594 -0.0064363093 0.012422791 0.0011899965 -233.18761 0 587900 -233.18761 -233.18761 0.00061745045 -0.00039623585 0.0031790492 -0.00093046199 -233.18761 0 588000 -233.18761 -233.18761 0.00031986271 6.0902621e-05 0.00084437979 5.4305718e-05 -233.18761 0 588100 -233.18761 -233.18761 6.5908598e-05 7.633843e-05 0.00037510526 -0.00025371789 -233.18761 0 588200 -233.18761 -233.18761 -1.4070431e-07 -1.328669e-07 -1.1699433e-07 -1.7225169e-07 -233.18761 0 588300 -233.18761 -233.18761 9.6330222e-10 -7.8491692e-10 5.0626694e-09 -1.3878458e-09 -233.18761 0 588351 -233.18761 -233.18761 2.4058184e-09 7.6200986e-10 2.9049224e-09 3.5505229e-09 -233.18761 0 Loop time of 13.1074 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 = -233.18709493 -233.187614661 -233.187614661 Force two-norm initial, final = 0.344761 1.19173e-11 Force max component initial, final = 0.300246 7.76265e-12 Final line search alpha, max atom move = 1 7.76265e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.382 | 11.382 | 11.382 | 0.0 | 86.83 Neigh | 0.3575 | 0.3575 | 0.3575 | 0.0 | 2.73 Comm | 0.44848 | 0.44848 | 0.44848 | 0.0 | 3.42 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.022471 | 0.022471 | 0.022471 | 0.0 | 0.17 Other | | 0.8971 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27827 ave 27827 max 27827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27827 Ave neighs/atom = 239.888 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 : 588351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588351 -233.23572 -233.23572 -50.859059 85.726643 -33.874636 -204.42918 -233.23572 0 588400 -233.23678 -233.23678 -0.27875369 -2.4119782 4.3286324 -2.7529153 -233.23678 0 588500 -233.23682 -233.23682 -2.0166868 -0.68423496 -0.74380777 -4.6220177 -233.23682 0 588600 -233.23682 -233.23682 -0.095435668 -0.12998392 -0.022796233 -0.13352685 -233.23682 0 588700 -233.23682 -233.23682 -0.030515466 -0.057191895 -0.0052747578 -0.029079745 -233.23682 0 588800 -233.23682 -233.23682 -0.00045602567 -0.0025910079 -0.0012755033 0.0024984341 -233.23682 0 588900 -233.23682 -233.23682 7.8309317e-06 1.4750505e-05 1.8835914e-05 -1.0093624e-05 -233.23682 0 589000 -233.23682 -233.23682 -2.0242437e-08 -2.9018891e-08 -3.5507742e-08 3.7993213e-09 -233.23682 0 589010 -233.23682 -233.23682 3.1935208e-08 2.8244524e-08 7.4155643e-08 -6.5945418e-09 -233.23682 0 Loop time of 9.37908 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.235724221 -233.236823536 -233.236823536 Force two-norm initial, final = 0.50105 2.19705e-10 Force max component initial, final = 0.44689 1.62092e-10 Final line search alpha, max atom move = 1 1.62092e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8796 | 7.8796 | 7.8796 | 0.0 | 84.01 Neigh | 0.56255 | 0.56255 | 0.56255 | 0.0 | 6.00 Comm | 0.28429 | 0.28429 | 0.28429 | 0.0 | 3.03 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.00 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.01 Other | | 0.651 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27844 ave 27844 max 27844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27844 Ave neighs/atom = 240.034 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 : 589010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589010 -233.29729 -233.29729 -60.938267 114.39049 -46.011099 -251.19419 -233.29729 0 589100 -233.29899 -233.29899 -3.2982334 -3.5064335 2.707956 -9.0962226 -233.29899 0 589200 -233.29901 -233.29901 0.27484143 -0.45516453 -0.93489914 2.214588 -233.29901 0 589300 -233.29901 -233.29901 0.2535356 0.133284 0.65578186 -0.028459044 -233.29901 0 589400 -233.29901 -233.29901 0.21522958 0.033091303 0.55097371 0.061623738 -233.29901 0 589500 -233.29901 -233.29901 0.18984283 0.29329597 0.17938664 0.096845886 -233.29901 0 589600 -233.29901 -233.29901 0.055644944 0.09441617 0.096396452 -0.023877788 -233.29901 0 589700 -233.29901 -233.29901 0.024578751 -0.042334007 0.13427987 -0.018209612 -233.29901 0 589800 -233.29901 -233.29901 6.2604444e-05 0.00023598936 0.0010212193 -0.0010693953 -233.29901 0 589828 -233.29901 -233.29901 -0.00020795575 0.00058407412 5.3742168e-05 -0.0012616835 -233.29901 0 Loop time of 11.4002 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.297285588 -233.299010006 -233.299010006 Force two-norm initial, final = 0.625174 3.58713e-06 Force max component initial, final = 0.549035 2.75787e-06 Final line search alpha, max atom move = 1 2.75787e-06 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7987 | 9.7987 | 9.7987 | 0.0 | 85.95 Neigh | 0.47374 | 0.47374 | 0.47374 | 0.0 | 4.16 Comm | 0.24978 | 0.24978 | 0.24978 | 0.0 | 2.19 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0016518 | 0.0016518 | 0.0016518 | 0.0 | 0.01 Other | | 0.8759 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27858 ave 27858 max 27858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27858 Ave neighs/atom = 240.155 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 : 589828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589828 -233.36917 -233.36917 -75.819452 129.76465 -55.839966 -301.38304 -233.36917 0 589900 -233.37153 -233.37153 -7.2352356 9.5211266 -8.002328 -23.224505 -233.37153 0 590000 -233.37157 -233.37157 0.087089069 0.3019197 -0.075193742 0.034541247 -233.37157 0 590100 -233.37157 -233.37157 0.10941313 0.119105 0.2281227 -0.018988305 -233.37157 0 590200 -233.37157 -233.37157 0.53689081 0.59742613 0.46753317 0.54571313 -233.37157 0 590300 -233.37157 -233.37157 0.031635441 0.044821766 0.053523379 -0.0034388227 -233.37157 0 590400 -233.37157 -233.37157 3.3799797e-05 0.00015817678 0.00041580949 -0.00047258688 -233.37157 0 590500 -233.37157 -233.37157 3.6279389e-05 6.0347343e-05 4.5770271e-05 2.720553e-06 -233.37157 0 590600 -233.37157 -233.37157 -5.5828769e-09 -4.4983404e-09 -2.4687747e-09 -9.7815154e-09 -233.37157 0 590700 -233.37157 -233.37157 4.0070879e-10 9.6028666e-10 -2.3271766e-11 2.6511147e-10 -233.37157 0 590705 -233.37157 -233.37157 -1.3447285e-09 1.6730101e-10 -1.9694086e-09 -2.2320778e-09 -233.37157 0 Loop time of 12.2208 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.369174608 -233.371569069 -233.371569069 Force two-norm initial, final = 0.742758 7.60538e-12 Force max component initial, final = 0.658611 4.87821e-12 Final line search alpha, max atom move = 1 4.87821e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.611 | 10.611 | 10.611 | 0.0 | 86.83 Neigh | 0.50514 | 0.50514 | 0.50514 | 0.0 | 4.13 Comm | 0.38897 | 0.38897 | 0.38897 | 0.0 | 3.18 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 0.01 Other | | 0.7136 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27849 ave 27849 max 27849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27849 Ave neighs/atom = 240.078 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 : 590705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590705 -233.44749 -233.44749 -81.069757 140.65245 -61.165451 -322.69627 -233.44749 0 590800 -233.45021 -233.45021 1.9813545 -5.7536556 0.3152508 11.382468 -233.45021 0 590900 -233.45029 -233.45029 -0.029072561 0.52489104 -0.38091046 -0.23119826 -233.45029 0 591000 -233.45029 -233.45029 0.001699468 -0.03865774 0.062740077 -0.018983933 -233.45029 0 591100 -233.45029 -233.45029 0.00060752053 0.020460558 0.0018779673 -0.020515963 -233.45029 0 591200 -233.45029 -233.45029 0.00058002359 0.0019736288 -0.001709589 0.0014760309 -233.45029 0 591300 -233.45029 -233.45029 8.6169271e-06 -1.5645268e-05 2.7063173e-05 1.4432876e-05 -233.45029 0 591391 -233.45029 -233.45029 -3.9430594e-07 1.0528996e-06 3.6005773e-07 -2.5958751e-06 -233.45029 0 Loop time of 10.0695 on 1 procs for 686 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.447485055 -233.450290632 -233.450290632 Force two-norm initial, final = 0.797313 6.20205e-09 Force max component initial, final = 0.705029 5.67212e-09 Final line search alpha, max atom move = 1 5.67212e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2333 | 8.2333 | 8.2333 | 0.0 | 81.76 Neigh | 0.93798 | 0.93798 | 0.93798 | 0.0 | 9.32 Comm | 0.22822 | 0.22822 | 0.22822 | 0.0 | 2.27 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0014212 | 0.0014212 | 0.0014212 | 0.0 | 0.01 Other | | 0.6683 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27691 ave 27691 max 27691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27691 Ave neighs/atom = 238.716 Neighbor list builds = 160 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 : 591391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591391 -233.52685 -233.52685 -78.326583 146.6082 -65.055002 -316.53294 -233.52685 0 591400 -233.52886 -233.52886 -92.243902 -80.790424 55.375635 -251.31692 -233.52886 0 591500 -233.52965 -233.52965 -1.220716 1.8998829 -2.2283429 -3.3336878 -233.52965 0 591600 -233.52967 -233.52967 -0.28503376 -0.51037168 -0.58665531 0.24192572 -233.52967 0 591700 -233.52967 -233.52967 0.48453073 0.61564086 0.34415612 0.49379521 -233.52967 0 591800 -233.52967 -233.52967 -0.13723269 -0.28747101 -0.022772922 -0.10145413 -233.52967 0 591900 -233.52967 -233.52967 -0.0082206469 -0.029807628 0.025420174 -0.020274487 -233.52967 0 592000 -233.52967 -233.52967 -0.0081230121 -0.0095169906 -0.006815442 -0.0080366037 -233.52967 0 592100 -233.52967 -233.52967 -0.0012082687 -0.011004901 -0.005828731 0.013208826 -233.52967 0 592200 -233.52967 -233.52967 1.2638018e-07 -1.2316587e-06 1.4912243e-06 1.1957503e-07 -233.52967 0 592300 -233.52967 -233.52967 3.9810662e-08 8.0898511e-11 9.2766081e-08 2.6585007e-08 -233.52967 0 592400 -233.52967 -233.52967 2.3506909e-09 3.5298869e-10 1.0196629e-08 -3.497545e-09 -233.52967 0 592450 -233.52967 -233.52967 3.6572657e-10 2.1770156e-10 3.0104472e-10 5.7843344e-10 -233.52967 0 Loop time of 14.7218 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 = -233.52684504 -233.529667828 -233.529667828 Force two-norm initial, final = 0.79206 1.96208e-12 Force max component initial, final = 0.691401 1.26363e-12 Final line search alpha, max atom move = 1 1.26363e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.637 | 12.637 | 12.637 | 0.0 | 85.84 Neigh | 0.55934 | 0.55934 | 0.55934 | 0.0 | 3.80 Comm | 0.46892 | 0.46892 | 0.46892 | 0.0 | 3.19 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.022611 | 0.022611 | 0.022611 | 0.0 | 0.15 Other | | 1.033 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27671 ave 27671 max 27671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27671 Ave neighs/atom = 238.543 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 : 592450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592450 -233.60035 -233.60035 -68.945583 143.10614 -66.134056 -283.80883 -233.60035 0 592500 -233.60266 -233.60266 -1.2957995 0.25350533 0.84480697 -4.9857109 -233.60266 0 592600 -233.60274 -233.60274 0.12558562 2.494715 -0.31169824 -1.8062599 -233.60274 0 592700 -233.60275 -233.60275 -0.22061226 -0.049012126 -0.91570598 0.30288134 -233.60275 0 592800 -233.60275 -233.60275 -0.055234718 -0.27987607 -0.27498496 0.38915687 -233.60275 0 592900 -233.60275 -233.60275 -0.0024605857 0.039755884 -0.0080925272 -0.039045114 -233.60275 0 593000 -233.60275 -233.60275 -0.017786972 -0.049022349 -0.032343891 0.028005323 -233.60275 0 593100 -233.60275 -233.60275 0.034722842 0.033551485 0.066668395 0.0039486471 -233.60275 0 593200 -233.60275 -233.60275 0.0024075304 -0.0048072388 0.0056238902 0.0064059398 -233.60275 0 593300 -233.60275 -233.60275 0.0031072473 0.013451072 -0.0013624573 -0.0027668724 -233.60275 0 593400 -233.60275 -233.60275 0.0038808122 0.001610287 0.0032979444 0.0067342053 -233.60275 0 593500 -233.60275 -233.60275 0.0011286193 0.0017952832 0.00085218849 0.00073838625 -233.60275 0 593600 -233.60275 -233.60275 2.0141452e-08 1.149395e-07 -5.8828956e-08 4.3138126e-09 -233.60275 0 593678 -233.60275 -233.60275 -4.1519658e-09 1.308245e-08 -1.2521122e-08 -1.3017225e-08 -233.60275 0 Loop time of 16.9181 on 1 procs for 1228 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.60035277 -233.602746906 -233.602746906 Force two-norm initial, final = 0.7247 5.4827e-11 Force max component initial, final = 0.619784 2.85562e-11 Final line search alpha, max atom move = 1 2.85562e-11 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.756 | 14.756 | 14.756 | 0.0 | 87.22 Neigh | 0.63228 | 0.63228 | 0.63228 | 0.0 | 3.74 Comm | 0.47762 | 0.47762 | 0.47762 | 0.0 | 2.82 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.039287 | 0.039287 | 0.039287 | 0.0 | 0.23 Other | | 1.013 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 102 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 : 593678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593678 -233.66012 -233.66012 -54.859288 126.16077 -63.269385 -227.46925 -233.66012 0 593700 -233.66153 -233.66153 4.5367117 1.6067465 6.1659697 5.837419 -233.66153 0 593800 -233.6617 -233.6617 3.5865343 7.0518652 4.981363 -1.2736254 -233.6617 0 593900 -233.6617 -233.6617 0.068387339 0.76806019 -0.51207315 -0.050825021 -233.6617 0 594000 -233.6617 -233.6617 0.34135477 -0.34523877 0.18290659 1.1863965 -233.6617 0 594100 -233.6617 -233.6617 -0.0001016108 -0.010692993 0.005190647 0.0051975132 -233.6617 0 594200 -233.6617 -233.6617 -0.00017676809 -0.00090394329 0.0001722421 0.00020139693 -233.6617 0 594300 -233.6617 -233.6617 -2.2695653e-06 -7.4551634e-08 -3.6110101e-06 -3.1231341e-06 -233.6617 0 594400 -233.6617 -233.6617 2.1041448e-10 -1.1229198e-08 -1.927897e-09 1.3788338e-08 -233.6617 0 594444 -233.6617 -233.6617 -1.3713608e-09 5.0882193e-10 -7.8139717e-09 3.1910673e-09 -233.6617 0 Loop time of 10.5617 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 = -233.660117787 -233.661698223 -233.661698223 Force two-norm initial, final = 0.597088 3.77998e-11 Force max component initial, final = 0.496651 1.70607e-11 Final line search alpha, max atom move = 1 1.70607e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.238 | 9.238 | 9.238 | 0.0 | 87.47 Neigh | 0.31886 | 0.31886 | 0.31886 | 0.0 | 3.02 Comm | 0.31984 | 0.31984 | 0.31984 | 0.0 | 3.03 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0015242 | 0.0015242 | 0.0015242 | 0.0 | 0.01 Other | | 0.6832 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27679 ave 27679 max 27679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27679 Ave neighs/atom = 238.612 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 : 594444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594444 -233.69799 -233.69799 -33.30204 97.423046 -55.917311 -141.41186 -233.69799 0 594500 -233.69863 -233.69863 2.5619814 -0.44031524 -9.3865784 17.512838 -233.69863 0 594600 -233.69865 -233.69865 0.78693583 1.2109501 1.5067882 -0.35693079 -233.69865 0 594700 -233.69865 -233.69865 -0.054005969 0.504497 -0.60893539 -0.057579519 -233.69865 0 594800 -233.69865 -233.69865 -0.00089859634 0.0048589858 0.0041904615 -0.011745236 -233.69865 0 594900 -233.69865 -233.69865 0.00022233867 0.00027474243 -2.419863e-05 0.0004164722 -233.69865 0 595000 -233.69865 -233.69865 -4.5870356e-08 -7.4027583e-08 2.1838693e-08 -8.5422178e-08 -233.69865 0 595100 -233.69865 -233.69865 1.5531441e-09 -1.0934961e-08 1.6537089e-08 -9.4269575e-10 -233.69865 0 595163 -233.69865 -233.69865 -7.5541802e-10 -1.2885149e-09 -6.9841363e-10 -2.7932557e-10 -233.69865 0 Loop time of 9.92462 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 = -233.697989644 -233.698650766 -233.698650766 Force two-norm initial, final = 0.401975 5.23873e-12 Force max component initial, final = 0.30871 2.81208e-12 Final line search alpha, max atom move = 1 2.81208e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7155 | 8.7155 | 8.7155 | 0.0 | 87.82 Neigh | 0.30819 | 0.30819 | 0.30819 | 0.0 | 3.11 Comm | 0.2347 | 0.2347 | 0.2347 | 0.0 | 2.36 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.00 Modify | 0.0014803 | 0.0014803 | 0.0014803 | 0.0 | 0.01 Other | | 0.6645 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27703 ave 27703 max 27703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27703 Ave neighs/atom = 238.819 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 : 595163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595163 -233.70753 -233.70753 -7.5814406 56.892927 -46.343502 -33.293746 -233.70753 0 595200 -233.7076 -233.7076 0.85111657 2.6581439 -0.19149267 0.086698492 -233.7076 0 595300 -233.70761 -233.70761 0.16489687 0.42729068 0.13608552 -0.068685585 -233.70761 0 595400 -233.70761 -233.70761 0.29507593 0.20224717 0.37057786 0.31240276 -233.70761 0 595500 -233.70761 -233.70761 0.19199061 0.01673834 0.29851817 0.26071533 -233.70761 0 595600 -233.70761 -233.70761 0.0089232666 -0.23362309 -0.042880777 0.30327367 -233.70761 0 595700 -233.70761 -233.70761 -0.0012990232 0.0019718451 -0.0021890134 -0.0036799013 -233.70761 0 595800 -233.70761 -233.70761 0.00040039374 0.00055539306 0.00074154098 -9.5752822e-05 -233.70761 0 595900 -233.70761 -233.70761 -3.1253383e-06 -3.8727109e-06 -2.4097435e-06 -3.0935604e-06 -233.70761 0 596000 -233.70761 -233.70761 -4.288149e-09 -4.3123327e-09 -6.8818454e-09 -1.6702689e-09 -233.70761 0 596051 -233.70761 -233.70761 5.1565096e-10 4.2593704e-10 4.3547548e-10 6.8554035e-10 -233.70761 0 Loop time of 11.967 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.707530925 -233.707606907 -233.707606907 Force two-norm initial, final = 0.177812 4.07267e-12 Force max component initial, final = 0.124189 1.49646e-12 Final line search alpha, max atom move = 1 1.49646e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.647 | 10.647 | 10.647 | 0.0 | 88.97 Neigh | 0.19851 | 0.19851 | 0.19851 | 0.0 | 1.66 Comm | 0.18889 | 0.18889 | 0.18889 | 0.0 | 1.58 Output | 0.020744 | 0.020744 | 0.020744 | 0.0 | 0.17 Modify | 0.0017586 | 0.0017586 | 0.0017586 | 0.0 | 0.01 Other | | 0.9106 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27693 ave 27693 max 27693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27693 Ave neighs/atom = 238.733 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 : 596051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596051 -233.68569 -233.68569 20.396007 10.584691 -33.341743 83.945071 -233.68569 0 596100 -233.68591 -233.68591 -0.35089805 2.3361841 -3.1813442 -0.20753402 -233.68591 0 596200 -233.68592 -233.68592 -0.077480179 -0.041250983 0.16317829 -0.35436784 -233.68592 0 596300 -233.68592 -233.68592 0.41775766 -0.36384429 0.81356671 0.80355057 -233.68592 0 596400 -233.68592 -233.68592 0.096170846 0.17563055 0.15997003 -0.047088034 -233.68592 0 596500 -233.68592 -233.68592 0.081729406 0.054038124 0.14487566 0.046274429 -233.68592 0 596600 -233.68592 -233.68592 0.050897004 0.019151283 0.081576928 0.051962801 -233.68592 0 596700 -233.68592 -233.68592 -0.0050620232 0.031381519 -0.032262194 -0.014305394 -233.68592 0 596800 -233.68592 -233.68592 0.0082133538 0.057790809 0.016236428 -0.049387176 -233.68592 0 596900 -233.68592 -233.68592 0.00038737376 0.00074859915 -0.00022354841 0.00063707054 -233.68592 0 597000 -233.68592 -233.68592 6.2793235e-05 2.3393475e-06 -0.00031510579 0.00050114615 -233.68592 0 597100 -233.68592 -233.68592 2.2041101e-07 -7.0507036e-07 -7.2554131e-07 2.0918447e-06 -233.68592 0 597200 -233.68592 -233.68592 4.7215769e-09 -2.0918431e-09 2.2973019e-09 1.3959272e-08 -233.68592 0 597211 -233.68592 -233.68592 -9.8449794e-09 -5.0773237e-09 -9.7783943e-09 -1.467922e-08 -233.68592 0 Loop time of 15.7501 on 1 procs for 1160 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.685687217 -233.68592059 -233.68592059 Force two-norm initial, final = 0.204373 4.25722e-11 Force max component initial, final = 0.183236 3.20405e-11 Final line search alpha, max atom move = 1 3.20405e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.286 | 14.286 | 14.286 | 0.0 | 90.71 Neigh | 0.19203 | 0.19203 | 0.19203 | 0.0 | 1.22 Comm | 0.4406 | 0.4406 | 0.4406 | 0.0 | 2.80 Output | 0.016751 | 0.016751 | 0.016751 | 0.0 | 0.11 Modify | 0.0023732 | 0.0023732 | 0.0023732 | 0.0 | 0.02 Other | | 0.8119 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27708 ave 27708 max 27708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27708 Ave neighs/atom = 238.862 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 : 597211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597211 -233.63413 -233.63413 48.293153 -37.437627 -20.336126 202.65321 -233.63413 0 597300 -233.63528 -233.63528 1.1664876 2.3654262 -0.0030717043 1.1371083 -233.63528 0 597400 -233.6353 -233.6353 0.37711597 0.72175674 0.1982171 0.21137409 -233.6353 0 597500 -233.6353 -233.6353 -0.086480358 -0.74343923 1.3850998 -0.90110167 -233.6353 0 597600 -233.6353 -233.6353 0.026603077 -0.091721193 0.15146891 0.020061512 -233.6353 0 597700 -233.6353 -233.6353 -0.00011907739 -0.0083797891 0.0026281884 0.0053943685 -233.6353 0 597800 -233.6353 -233.6353 0.00010052022 0.0030441979 -0.0043354105 0.0015927732 -233.6353 0 597900 -233.6353 -233.6353 5.0326579e-05 -0.00095379732 0.00059051833 0.00051425873 -233.6353 0 598000 -233.6353 -233.6353 -2.5237891e-05 -2.7527091e-05 -2.4274466e-05 -2.3912115e-05 -233.6353 0 598100 -233.6353 -233.6353 5.4526373e-08 4.9761501e-08 2.6558118e-08 8.7259499e-08 -233.6353 0 598167 -233.6353 -233.6353 1.7149537e-09 3.2500848e-09 1.9604095e-09 -6.5633347e-11 -233.6353 0 Loop time of 13.2504 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 = -233.634126414 -233.635297223 -233.635297223 Force two-norm initial, final = 0.465121 1.09738e-11 Force max component initial, final = 0.442375 7.09624e-12 Final line search alpha, max atom move = 1 7.09624e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.501 | 11.501 | 11.501 | 0.0 | 86.80 Neigh | 0.52111 | 0.52111 | 0.52111 | 0.0 | 3.93 Comm | 0.38067 | 0.38067 | 0.38067 | 0.0 | 2.87 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.022373 | 0.022373 | 0.022373 | 0.0 | 0.17 Other | | 0.8246 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27688 ave 27688 max 27688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27688 Ave neighs/atom = 238.69 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 : 598167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598167 -233.55858 -233.55858 72.457618 -81.687536 -2.2805473 301.34094 -233.55858 0 598200 -233.56093 -233.56093 -14.142647 -46.108418 -8.3443288 12.024806 -233.56093 0 598300 -233.56109 -233.56109 -0.68695598 -0.91358145 -0.059690379 -1.0875961 -233.56109 0 598400 -233.56109 -233.56109 -0.21471932 -0.36971298 -0.10667104 -0.16777394 -233.56109 0 598500 -233.56109 -233.56109 -0.013131846 -0.035814716 -0.47084572 0.46726489 -233.56109 0 598600 -233.56109 -233.56109 0.0063619105 -0.010757472 0.038711311 -0.008868107 -233.56109 0 598700 -233.56109 -233.56109 0.0043373069 0.0090046684 -0.0019522074 0.0059594597 -233.56109 0 598800 -233.56109 -233.56109 0.0026286862 0.0044254672 -0.00036845612 0.0038290474 -233.56109 0 598882 -233.56109 -233.56109 -0.007663774 -0.0070237237 -0.0069731063 -0.0089944919 -233.56109 0 Loop time of 10.1588 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 = -233.558580077 -233.561089788 -233.561089788 Force two-norm initial, final = 0.700596 2.923e-05 Force max component initial, final = 0.657883 1.9634e-05 Final line search alpha, max atom move = 1 1.9634e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5807 | 8.5807 | 8.5807 | 0.0 | 84.47 Neigh | 0.54398 | 0.54398 | 0.54398 | 0.0 | 5.35 Comm | 0.2832 | 0.2832 | 0.2832 | 0.0 | 2.79 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0014853 | 0.0014853 | 0.0014853 | 0.0 | 0.01 Other | | 0.7491 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598882 -233.46707 -233.46707 92.113608 -113.35065 10.316883 379.3746 -233.46707 0 598900 -233.47029 -233.47029 72.521965 33.656312 142.05731 41.852276 -233.47029 0 599000 -233.47085 -233.47085 -7.3571982 -12.657855 -3.6646617 -5.7490781 -233.47085 0 599100 -233.47085 -233.47085 1.0142312 0.59707778 0.61742823 1.8281874 -233.47085 0 599200 -233.47085 -233.47085 0.024002309 0.0082751944 -0.016227978 0.07995971 -233.47085 0 599300 -233.47085 -233.47085 0.0099086616 0.024918893 0.013573217 -0.0087661251 -233.47085 0 599400 -233.47085 -233.47085 0.00069100815 0.00078124105 0.0012973907 -5.6073156e-06 -233.47085 0 599500 -233.47085 -233.47085 3.2832676e-06 -1.8493783e-05 -1.7520621e-06 3.0095648e-05 -233.47085 0 599600 -233.47085 -233.47085 1.9934329e-08 1.3654791e-06 -1.2859842e-06 -1.9691842e-08 -233.47085 0 599700 -233.47085 -233.47085 2.9274748e-08 5.2483589e-09 2.945066e-08 5.3125224e-08 -233.47085 0 599786 -233.47085 -233.47085 -2.4125398e-09 -6.094054e-09 -2.8912919e-10 -8.5443614e-10 -233.47085 0 Loop time of 12.5865 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.467071303 -233.47085312 -233.47085312 Force two-norm initial, final = 0.887577 1.41818e-11 Force max component initial, final = 0.828402 1.33133e-11 Final line search alpha, max atom move = 1 1.33133e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.648 | 10.648 | 10.648 | 0.0 | 84.60 Neigh | 0.55521 | 0.55521 | 0.55521 | 0.0 | 4.41 Comm | 0.39831 | 0.39831 | 0.39831 | 0.0 | 3.16 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.022239 | 0.022239 | 0.022239 | 0.0 | 0.18 Other | | 0.9623 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 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 : 599786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599786 -233.36821 -233.36821 106.03002 -127.50173 19.795303 425.7965 -233.36821 0 599800 -233.37184 -233.37184 -22.726618 -93.246838 -62.438457 87.505441 -233.37184 0 599900 -233.37279 -233.37279 -2.2898035 -1.8471013 -5.1803001 0.15799099 -233.37279 0 600000 -233.3728 -233.3728 -0.10945574 -0.039595385 0.13254002 -0.42131185 -233.3728 0 600100 -233.3728 -233.3728 -0.031089531 0.089399685 -0.25736601 0.074697736 -233.3728 0 600200 -233.3728 -233.3728 0.016689239 0.04838057 -0.024670862 0.026358008 -233.3728 0 600300 -233.3728 -233.3728 -0.0067717083 -0.012455709 0.0095514318 -0.017410848 -233.3728 0 600400 -233.3728 -233.3728 -0.00016263391 -0.00040663577 0.00026672854 -0.00034799451 -233.3728 0 600438 -233.3728 -233.3728 0.00050594968 0.00061392997 0.00043456241 0.00046935666 -233.3728 0 Loop time of 9.17272 on 1 procs for 652 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.368208176 -233.372800397 -233.372800397 Force two-norm initial, final = 0.9962 2.99201e-06 Force max component initial, final = 0.929997 1.34162e-06 Final line search alpha, max atom move = 1 1.34162e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7494 | 7.7494 | 7.7494 | 0.0 | 84.48 Neigh | 0.45739 | 0.45739 | 0.45739 | 0.0 | 4.99 Comm | 0.29591 | 0.29591 | 0.29591 | 0.0 | 3.23 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0012963 | 0.0012963 | 0.0012963 | 0.0 | 0.01 Other | | 0.6685 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 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 : 600438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600438 -233.32689 -233.32689 46.593545 2.8984182 -53.051434 189.93365 -233.32689 0 600500 -233.32779 -233.32779 10.986598 20.803308 6.4641932 5.6922926 -233.32779 0 600600 -233.32783 -233.32783 0.030650292 0.29775145 0.072681235 -0.27848181 -233.32783 0 600700 -233.32783 -233.32783 -0.023926997 0.31662447 -0.078516085 -0.30988938 -233.32783 0 600800 -233.32783 -233.32783 -0.10115674 -0.11048646 -0.12544311 -0.067540653 -233.32783 0 600900 -233.32783 -233.32783 -0.0040836271 -0.0054640209 -0.006029196 -0.0007576644 -233.32783 0 601000 -233.32783 -233.32783 -4.9517787e-06 -5.9543635e-07 -1.2034137e-05 -2.2257634e-06 -233.32783 0 601100 -233.32783 -233.32783 -3.7883718e-08 9.1719997e-08 -1.4869632e-07 -5.6674827e-08 -233.32783 0 601165 -233.32783 -233.32783 -7.1724147e-10 -1.1450911e-09 -4.7899636e-10 -5.2763691e-10 -233.32783 0 Loop time of 10.2362 on 1 procs for 727 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.326886633 -233.327832648 -233.327832648 Force two-norm initial, final = 0.441909 4.95134e-12 Force max component initial, final = 0.414962 2.50211e-12 Final line search alpha, max atom move = 1 2.50211e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8126 | 8.8126 | 8.8126 | 0.0 | 86.09 Neigh | 0.47178 | 0.47178 | 0.47178 | 0.0 | 4.61 Comm | 0.1767 | 0.1767 | 0.1767 | 0.0 | 1.73 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 0.01 Other | | 0.7734 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 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 : 601165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601165 -233.21962 -233.21962 106.47909 -137.77193 5.5741789 451.63504 -233.21962 0 601200 -233.22425 -233.22425 19.5901 1.2710996 93.442479 -35.943277 -233.22425 0 601300 -233.22468 -233.22468 -0.61068922 -0.65732709 -0.48384475 -0.69089582 -233.22468 0 601400 -233.22469 -233.22469 -0.090297495 0.16828089 -0.95214913 0.51297576 -233.22469 0 601500 -233.22469 -233.22469 -0.25533995 0.79021942 -1.4244172 -0.13182203 -233.22469 0 601600 -233.22469 -233.22469 0.0068544199 0.0052418099 -0.0022800873 0.017601537 -233.22469 0 601700 -233.22469 -233.22469 0.016988634 -0.021865644 0.027597435 0.045234112 -233.22469 0 601800 -233.22469 -233.22469 0.0066125633 -0.0052074767 0.0056036918 0.019441475 -233.22469 0 601900 -233.22469 -233.22469 -0.0016804737 0.016082329 -0.0068662025 -0.014257547 -233.22469 0 602000 -233.22469 -233.22469 -0.0077383241 0.0015150152 -0.018747629 -0.0059823586 -233.22469 0 602100 -233.22469 -233.22469 0.0065195934 0.0089055599 0.006441988 0.0042112324 -233.22469 0 602166 -233.22469 -233.22469 -0.00014232326 0.0012085864 -0.00096110389 -0.00067445226 -233.22469 0 Loop time of 13.9565 on 1 procs for 1001 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.21962206 -233.224686426 -233.224686426 Force two-norm initial, final = 1.05762 3.79338e-06 Force max component initial, final = 0.98686 2.64229e-06 Final line search alpha, max atom move = 1 2.64229e-06 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.133 | 12.133 | 12.133 | 0.0 | 86.94 Neigh | 0.60836 | 0.60836 | 0.60836 | 0.0 | 4.36 Comm | 0.41733 | 0.41733 | 0.41733 | 0.0 | 2.99 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0020323 | 0.0020323 | 0.0020323 | 0.0 | 0.01 Other | | 0.7952 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602166 -233.12393 -233.12393 98.160175 -136.0899 9.2184404 421.35198 -233.12393 0 602200 -233.12805 -233.12805 47.625884 46.285685 86.593928 9.9980385 -233.12805 0 602300 -233.12832 -233.12832 -1.7033177 4.216245 -1.1152373 -8.2109608 -233.12832 0 602400 -233.12832 -233.12832 -0.31819225 -0.42177853 -0.22380164 -0.30899658 -233.12832 0 602500 -233.12832 -233.12832 0.13248141 0.18622221 0.41275544 -0.20153341 -233.12832 0 602600 -233.12832 -233.12832 0.034086865 0.089894136 0.0026671135 0.0096993462 -233.12832 0 602700 -233.12832 -233.12832 0.00037304008 0.00043283499 -0.00031870569 0.0010049909 -233.12832 0 602800 -233.12832 -233.12832 -0.00019441207 -0.00027089844 -0.0003813828 6.9045039e-05 -233.12832 0 602890 -233.12832 -233.12832 -2.9443972e-07 1.7490646e-05 1.8589258e-05 -3.6963223e-05 -233.12832 0 Loop time of 10.1452 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 = -233.123933138 -233.128322672 -233.128322672 Force two-norm initial, final = 0.992137 1.02898e-07 Force max component initial, final = 0.920985 8.07849e-08 Final line search alpha, max atom move = 1 8.07849e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6503 | 8.6503 | 8.6503 | 0.0 | 85.26 Neigh | 0.46066 | 0.46066 | 0.46066 | 0.0 | 4.54 Comm | 0.24089 | 0.24089 | 0.24089 | 0.0 | 2.37 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0014381 | 0.0014381 | 0.0014381 | 0.0 | 0.01 Other | | 0.7917 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27638 ave 27638 max 27638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27638 Ave neighs/atom = 238.259 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 : 602890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602890 -233.03904 -233.03904 90.650303 -122.03412 10.858209 383.12682 -233.03904 0 602900 -233.04184 -233.04184 -35.097638 -15.967712 -72.681717 -16.643487 -233.04184 0 603000 -233.04256 -233.04256 0.63066252 -1.784725 1.6368704 2.0398422 -233.04256 0 603100 -233.04257 -233.04257 -0.25733838 -0.49655483 0.14775007 -0.42321038 -233.04257 0 603200 -233.04257 -233.04257 -0.13622007 -0.19595252 0.025091996 -0.23779969 -233.04257 0 603300 -233.04257 -233.04257 0.049609557 0.085718373 0.017236127 0.045874172 -233.04257 0 603400 -233.04257 -233.04257 -4.3889908e-05 0.00017405758 -0.00019688863 -0.00010883867 -233.04257 0 603405 -233.04257 -233.04257 -0.0003611202 -0.0008931784 -5.539813e-05 -0.00013478407 -233.04257 0 Loop time of 7.37686 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.039044538 -233.042574216 -233.042574216 Force two-norm initial, final = 0.900634 2.07892e-06 Force max component initial, final = 0.837684 1.95374e-06 Final line search alpha, max atom move = 1 1.95374e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3727 | 6.3727 | 6.3727 | 0.0 | 86.39 Neigh | 0.38945 | 0.38945 | 0.38945 | 0.0 | 5.28 Comm | 0.16502 | 0.16502 | 0.16502 | 0.0 | 2.24 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.01 Other | | 0.4485 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27748 ave 27748 max 27748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27748 Ave neighs/atom = 239.207 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 : 603405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603405 -232.96763 -232.96763 78.046336 -106.44807 12.140311 328.44677 -232.96763 0 603500 -232.97017 -232.97017 -0.24495788 -7.0921927 4.4589737 1.8983454 -232.97017 0 603600 -232.97018 -232.97018 -0.23237543 -1.9379412 -1.3319235 2.5727384 -232.97018 0 603700 -232.97018 -232.97018 -0.033132572 -0.028402948 -0.0036910359 -0.06730373 -232.97018 0 603800 -232.97018 -232.97018 -0.00038764403 -0.0050426408 0.0011844928 0.002695216 -232.97018 0 603900 -232.97018 -232.97018 -2.3734122e-06 -0.00025324724 -9.1215213e-06 0.00025524853 -232.97018 0 604000 -232.97018 -232.97018 -4.2140893e-06 -3.1702005e-06 -5.9254471e-06 -3.5466205e-06 -232.97018 0 604100 -232.97018 -232.97018 -2.1036346e-07 -3.928356e-07 -1.8174421e-07 -5.6510561e-08 -232.97018 0 604179 -232.97018 -232.97018 2.2115286e-08 3.5282492e-08 2.9119006e-08 1.9443603e-09 -232.97018 0 Loop time of 10.8164 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 = -232.967632483 -232.970179268 -232.970179268 Force two-norm initial, final = 0.773125 1.01199e-10 Force max component initial, final = 0.718328 7.71935e-11 Final line search alpha, max atom move = 1 7.71935e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3015 | 9.3015 | 9.3015 | 0.0 | 85.99 Neigh | 0.44932 | 0.44932 | 0.44932 | 0.0 | 4.15 Comm | 0.45606 | 0.45606 | 0.45606 | 0.0 | 4.22 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.02193 | 0.02193 | 0.02193 | 0.0 | 0.20 Other | | 0.5873 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27733 ave 27733 max 27733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27733 Ave neighs/atom = 239.078 Neighbor list builds = 79 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604179 -232.91139 -232.91139 63.083017 -82.019682 9.2080276 262.06071 -232.91139 0 604200 -232.91278 -232.91278 -1.0414187 -2.544393 -3.031431 2.451568 -232.91278 0 604300 -232.91299 -232.91299 0.62476441 1.0037805 0.93934099 -0.068828295 -232.91299 0 604400 -232.913 -232.913 -0.011331027 0.0053481952 0.14881209 -0.18815337 -232.913 0 604500 -232.913 -232.913 0.018711061 -0.026224617 0.052806858 0.029550941 -232.913 0 604600 -232.913 -232.913 -0.044448431 -0.018426922 -0.078022623 -0.036895748 -232.913 0 604700 -232.913 -232.913 -0.071597034 -0.030999371 -0.10865432 -0.075137412 -232.913 0 604800 -232.913 -232.913 -0.00053274213 0.018518211 -0.0055410356 -0.014575402 -232.913 0 604900 -232.913 -232.913 -0.0004231103 -0.00040558517 -0.00045492121 -0.00040882453 -232.913 0 605000 -232.913 -232.913 2.4555246e-06 2.0521165e-06 1.8961635e-06 3.4182938e-06 -232.913 0 605100 -232.913 -232.913 4.083171e-08 3.3396783e-08 5.8571485e-08 3.0526861e-08 -232.913 0 605189 -232.913 -232.913 -2.0341478e-09 1.0171108e-09 -1.3624631e-09 -5.7570911e-09 -232.913 0 Loop time of 14.3085 on 1 procs for 1010 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.911392169 -232.912996365 -232.912996365 Force two-norm initial, final = 0.614806 1.41623e-11 Force max component initial, final = 0.573279 1.25935e-11 Final line search alpha, max atom move = 1 1.25935e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.153 | 12.153 | 12.153 | 0.0 | 84.94 Neigh | 0.70442 | 0.70442 | 0.70442 | 0.0 | 4.92 Comm | 0.44791 | 0.44791 | 0.44791 | 0.0 | 3.13 Output | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.00 Modify | 0.0021455 | 0.0021455 | 0.0021455 | 0.0 | 0.01 Other | | 1.001 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27746 ave 27746 max 27746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27746 Ave neighs/atom = 239.19 Neighbor list builds = 123 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 : 605189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605189 -232.87124 -232.87124 43.422262 -62.812974 5.8439117 187.23585 -232.87124 0 605200 -232.87189 -232.87189 7.2740702 12.408407 2.9613276 6.4524758 -232.87189 0 605300 -232.87206 -232.87206 7.9223269 11.528647 5.6646558 6.5736774 -232.87206 0 605400 -232.87206 -232.87206 -0.2202625 -0.74967546 0.36034351 -0.27145555 -232.87206 0 605500 -232.87206 -232.87206 0.5449294 0.55797079 0.29723493 0.77958249 -232.87206 0 605600 -232.87206 -232.87206 -0.08048224 -0.0082984319 -0.16665741 -0.066490879 -232.87206 0 605700 -232.87206 -232.87206 -0.11853223 -0.086621226 0.013972918 -0.28294837 -232.87206 0 605800 -232.87206 -232.87206 -0.00075069627 -0.0022921773 0.0016446288 -0.0016045403 -232.87206 0 605900 -232.87206 -232.87206 -1.0117463e-05 -7.9139977e-05 5.8267264e-05 -9.4796765e-06 -232.87206 0 606000 -232.87206 -232.87206 3.6938989e-09 -4.9514755e-09 -2.7170441e-08 4.3203613e-08 -232.87206 0 606090 -232.87206 -232.87206 -3.4857242e-11 -2.0834618e-10 3.8412792e-10 -2.8035347e-10 -232.87206 0 Loop time of 12.2964 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 = -232.871237684 -232.872062788 -232.872062788 Force two-norm initial, final = 0.442035 1.59809e-12 Force max component initial, final = 0.409676 8.40568e-13 Final line search alpha, max atom move = 1 8.40568e-13 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.972 | 10.972 | 10.972 | 0.0 | 89.23 Neigh | 0.30112 | 0.30112 | 0.30112 | 0.0 | 2.45 Comm | 0.26411 | 0.26411 | 0.26411 | 0.0 | 2.15 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.042728 | 0.042728 | 0.042728 | 0.0 | 0.35 Other | | 0.7161 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27722 ave 27722 max 27722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27722 Ave neighs/atom = 238.983 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606090 -232.84776 -232.84776 30.714836 -33.305904 8.878965 116.57145 -232.84776 0 606100 -232.848 -232.848 -4.8583713 -19.457816 23.619895 -18.737193 -232.848 0 606200 -232.84806 -232.84806 -0.26396092 -0.3353473 -0.29332055 -0.16321492 -232.84806 0 606300 -232.84807 -232.84807 -0.021572666 0.056637958 -0.22514022 0.10378427 -232.84807 0 606400 -232.84807 -232.84807 -0.015493331 0.051838359 0.0008900738 -0.099208425 -232.84807 0 606500 -232.84807 -232.84807 0.00019107875 0.0005022412 0.00043702494 -0.0003660299 -232.84807 0 606600 -232.84807 -232.84807 5.4070771e-08 8.3958588e-07 -1.0021921e-06 3.2481851e-07 -232.84807 0 606625 -232.84807 -232.84807 -1.7489195e-08 2.2360206e-09 -5.4342791e-09 -4.9269326e-08 -232.84807 0 Loop time of 7.5422 on 1 procs for 535 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.847760604 -232.848066121 -232.848066121 Force two-norm initial, final = 0.271679 2.06059e-10 Force max component initial, final = 0.255096 1.07816e-10 Final line search alpha, max atom move = 1 1.07816e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4614 | 6.4614 | 6.4614 | 0.0 | 85.67 Neigh | 0.29534 | 0.29534 | 0.29534 | 0.0 | 3.92 Comm | 0.15233 | 0.15233 | 0.15233 | 0.0 | 2.02 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.01 Other | | 0.6318 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27720 ave 27720 max 27720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27720 Ave neighs/atom = 238.966 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 : 606625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606625 -232.8412 -232.8412 9.2814882 -6.8106952 1.5996979 33.055462 -232.8412 0 606700 -232.84123 -232.84123 -0.36037643 -0.23014523 -0.35485419 -0.49612985 -232.84123 0 606800 -232.84123 -232.84123 0.13614502 0.04296599 0.070517758 0.2949513 -232.84123 0 606900 -232.84123 -232.84123 0.11829717 0.19799403 -0.059344385 0.21624187 -232.84123 0 607000 -232.84123 -232.84123 0.10678978 0.18180663 0.14470653 -0.0061438195 -232.84123 0 607100 -232.84123 -232.84123 -0.048895421 -0.06265259 -0.078332593 -0.0057010814 -232.84123 0 607200 -232.84123 -232.84123 -0.0012657549 0.0023889335 -0.0049145175 -0.0012716806 -232.84123 0 607300 -232.84123 -232.84123 0.00038642879 5.9943639e-05 0.00073479095 0.00036455176 -232.84123 0 607400 -232.84123 -232.84123 -1.666832e-07 -1.8211304e-07 -1.7600427e-07 -1.4193229e-07 -232.84123 0 607500 -232.84123 -232.84123 -4.9233745e-09 -8.4464886e-09 -7.1299233e-10 -5.6106426e-09 -232.84123 0 607600 -232.84123 -232.84123 -5.1931084e-10 -4.4526056e-09 -2.1422664e-09 5.0369394e-09 -232.84123 0 607630 -232.84123 -232.84123 4.7760304e-11 -2.4508989e-09 2.8713956e-09 -2.7721586e-10 -232.84123 0 Loop time of 13.5631 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.841195917 -232.841230465 -232.841230465 Force two-norm initial, final = 0.076248 1.02279e-11 Force max component initial, final = 0.072343 6.2843e-12 Final line search alpha, max atom move = 1 6.2843e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.409 | 12.409 | 12.409 | 0.0 | 91.49 Neigh | 0.089834 | 0.089834 | 0.089834 | 0.0 | 0.66 Comm | 0.28387 | 0.28387 | 0.28387 | 0.0 | 2.09 Output | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.00 Modify | 0.018352 | 0.018352 | 0.018352 | 0.0 | 0.14 Other | | 0.7614 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27718 ave 27718 max 27718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27718 Ave neighs/atom = 238.948 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607630 -232.85161 -232.85161 -8.633266 16.82395 -1.4773589 -41.246389 -232.85161 0 607700 -232.85167 -232.85167 0.11869737 -2.1857356 1.4109905 1.1308372 -232.85167 0 607800 -232.85167 -232.85167 0.18186974 0.57265896 -0.26555348 0.23850374 -232.85167 0 607900 -232.85167 -232.85167 -0.058351225 -0.26074011 0.031158293 0.054528144 -232.85167 0 608000 -232.85167 -232.85167 0.076098042 0.11757399 0.34042029 -0.22970015 -232.85167 0 608100 -232.85167 -232.85167 0.0083404895 0.036172399 -0.0014264604 -0.0097244706 -232.85167 0 608200 -232.85167 -232.85167 0.011301988 0.011793173 0.0084909057 0.013621886 -232.85167 0 608238 -232.85167 -232.85167 0.006464707 0.0085896061 0.022326001 -0.011521486 -232.85167 0 Loop time of 8.25486 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.851607399 -232.851670077 -232.851670077 Force two-norm initial, final = 0.100767 6.0797e-05 Force max component initial, final = 0.0902717 4.88616e-05 Final line search alpha, max atom move = 1 4.88616e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5086 | 7.5086 | 7.5086 | 0.0 | 90.96 Neigh | 0.13685 | 0.13685 | 0.13685 | 0.0 | 1.66 Comm | 0.15292 | 0.15292 | 0.15292 | 0.0 | 1.85 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 0.01 Other | | 0.4551 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27731 ave 27731 max 27731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27731 Ave neighs/atom = 239.06 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 : 608238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608238 -232.879 -232.879 -33.164519 40.090216 -9.6165024 -129.96727 -232.879 0 608300 -232.87939 -232.87939 2.0681168 3.0425638 1.1064137 2.0553729 -232.87939 0 608400 -232.8794 -232.8794 -0.013406895 -0.18121736 0.048787583 0.092209098 -232.8794 0 608500 -232.8794 -232.8794 0.20412134 -0.41020661 0.35903039 0.66354023 -232.8794 0 608600 -232.8794 -232.8794 0.00040648936 -0.010623292 0.012005025 -0.0001622649 -232.8794 0 608700 -232.8794 -232.8794 0.00086470043 -0.0097604856 0.0025131424 0.0098414445 -232.8794 0 608800 -232.8794 -232.8794 4.1796306e-05 -0.00039635054 0.00010080756 0.0004209319 -232.8794 0 608849 -232.8794 -232.8794 0.00024118226 0.00017841614 0.0008870712 -0.00034194056 -232.8794 0 Loop time of 8.58057 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.879000853 -232.879400656 -232.879400656 Force two-norm initial, final = 0.304724 2.16846e-06 Force max component initial, final = 0.284437 1.94123e-06 Final line search alpha, max atom move = 1 1.94123e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2289 | 7.2289 | 7.2289 | 0.0 | 84.25 Neigh | 0.37946 | 0.37946 | 0.37946 | 0.0 | 4.42 Comm | 0.24186 | 0.24186 | 0.24186 | 0.0 | 2.82 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.01 Other | | 0.7289 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27765 ave 27765 max 27765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27765 Ave neighs/atom = 239.353 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 : 608849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608849 -232.92302 -232.92302 -49.941844 62.154151 -10.023021 -201.95666 -232.92302 0 608900 -232.92394 -232.92394 -22.251627 -31.04083 -16.9175 -18.796551 -232.92394 0 609000 -232.92399 -232.92399 0.3335465 1.2502 0.91557162 -1.1651321 -232.92399 0 609100 -232.92399 -232.92399 -0.041236669 -0.027607354 0.013494689 -0.10959734 -232.92399 0 609200 -232.92399 -232.92399 -0.08815382 -0.11845916 -0.10978954 -0.036212757 -232.92399 0 609300 -232.92399 -232.92399 -0.034483268 -0.10340703 -0.051986967 0.051944196 -232.92399 0 609400 -232.92399 -232.92399 -0.00034786828 0.0031824574 0.0014211099 -0.0056471722 -232.92399 0 609500 -232.92399 -232.92399 9.4159961e-06 -3.3783942e-05 8.9648541e-06 5.3067076e-05 -232.92399 0 609600 -232.92399 -232.92399 -3.9045938e-06 -3.1032323e-05 2.4403384e-05 -5.0848431e-06 -232.92399 0 609700 -232.92399 -232.92399 1.3015317e-08 1.2025431e-08 1.638011e-08 1.0640411e-08 -232.92399 0 609800 -232.92399 -232.92399 6.8544099e-10 -1.2284377e-09 1.5651637e-10 3.1282443e-09 -232.92399 0 609809 -232.92399 -232.92399 -7.829254e-10 2.8213863e-09 -1.8433369e-10 -4.9858288e-09 -232.92399 0 Loop time of 13.5265 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.923015593 -232.923992435 -232.923992435 Force two-norm initial, final = 0.47294 1.31631e-11 Force max component initial, final = 0.441941 1.09108e-11 Final line search alpha, max atom move = 1 1.09108e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.552 | 11.552 | 11.552 | 0.0 | 85.40 Neigh | 0.65483 | 0.65483 | 0.65483 | 0.0 | 4.84 Comm | 0.43929 | 0.43929 | 0.43929 | 0.0 | 3.25 Output | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.00 Modify | 0.0018966 | 0.0018966 | 0.0018966 | 0.0 | 0.01 Other | | 0.8782 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27796 ave 27796 max 27796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27796 Ave neighs/atom = 239.621 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 : 609809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609809 -232.98292 -232.98292 -62.83021 86.738556 -11.662148 -263.56704 -232.98292 0 609900 -232.98464 -232.98464 5.9190629 3.2938509 9.3608987 5.1024391 -232.98464 0 610000 -232.98465 -232.98465 0.11280919 0.16352612 0.20204868 -0.027147226 -232.98465 0 610100 -232.98465 -232.98465 -0.0088149576 0.041347395 0.059961575 -0.12775384 -232.98465 0 610200 -232.98465 -232.98465 -0.054446499 -0.061965476 -0.050264448 -0.051109575 -232.98465 0 610300 -232.98465 -232.98465 -0.0015186338 1.9130498e-05 -0.0041551334 -0.00041989865 -232.98465 0 610400 -232.98465 -232.98465 7.8460666e-06 -6.2552092e-05 5.5930517e-05 3.0159776e-05 -232.98465 0 610500 -232.98465 -232.98465 8.5973022e-07 9.6416744e-07 7.1221753e-07 9.0280571e-07 -232.98465 0 610526 -232.98465 -232.98465 1.6538713e-08 1.139886e-09 2.8272769e-08 2.0203485e-08 -232.98465 0 Loop time of 10.1562 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.98291928 -232.984652206 -232.984652206 Force two-norm initial, final = 0.621275 1.56185e-10 Force max component initial, final = 0.576668 6.18498e-11 Final line search alpha, max atom move = 1 6.18498e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6531 | 8.6531 | 8.6531 | 0.0 | 85.20 Neigh | 0.57387 | 0.57387 | 0.57387 | 0.0 | 5.65 Comm | 0.27839 | 0.27839 | 0.27839 | 0.0 | 2.74 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0014536 | 0.0014536 | 0.0014536 | 0.0 | 0.01 Other | | 0.6491 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27798 ave 27798 max 27798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27798 Ave neighs/atom = 239.638 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610526 -233.05755 -233.05755 -80.032764 100.54847 -13.231709 -327.41505 -233.05755 0 610600 -233.06017 -233.06017 -1.1016411 -14.214902 3.7799749 7.130004 -233.06017 0 610700 -233.06022 -233.06022 1.187656 0.25592729 0.29264173 3.0143989 -233.06022 0 610800 -233.06022 -233.06022 -0.39750337 -0.37667388 -0.70116719 -0.11466903 -233.06022 0 610900 -233.06022 -233.06022 -0.6819182 -1.2717231 -0.40988742 -0.36414411 -233.06022 0 611000 -233.06022 -233.06022 -0.15173128 -0.30096261 -0.36543758 0.21120637 -233.06022 0 611100 -233.06022 -233.06022 0.016265321 0.0038945765 0.0031369504 0.041764437 -233.06022 0 611200 -233.06022 -233.06022 0.0050571905 0.022749789 -0.0017333239 -0.0058448936 -233.06022 0 611300 -233.06022 -233.06022 0.0012337735 0.0023271986 0.00020082917 0.0011732927 -233.06022 0 611400 -233.06022 -233.06022 5.1740123e-09 -7.5739381e-07 8.5115562e-07 -7.8239774e-08 -233.06022 0 611500 -233.06022 -233.06022 -1.8977434e-09 3.12908e-09 -9.1487592e-09 3.2644891e-10 -233.06022 0 611583 -233.06022 -233.06022 2.4405268e-09 2.6152707e-09 2.4875691e-09 2.2187406e-09 -233.06022 0 Loop time of 14.7951 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.057546186 -233.060221373 -233.060221373 Force two-norm initial, final = 0.766623 1.39816e-11 Force max component initial, final = 0.716216 5.71862e-12 Final line search alpha, max atom move = 1 5.71862e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.141 | 13.141 | 13.141 | 0.0 | 88.82 Neigh | 0.54307 | 0.54307 | 0.54307 | 0.0 | 3.67 Comm | 0.23187 | 0.23187 | 0.23187 | 0.0 | 1.57 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.0021327 | 0.0021327 | 0.0021327 | 0.0 | 0.01 Other | | 0.8769 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27800 ave 27800 max 27800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27800 Ave neighs/atom = 239.655 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611583 -233.14511 -233.14511 -89.61921 116.25981 -14.654448 -370.46299 -233.14511 0 611600 -233.14816 -233.14816 -17.669133 -15.994795 -42.656852 5.6442481 -233.14816 0 611700 -233.14869 -233.14869 -1.0523931 -1.0353963 -1.3350809 -0.78670228 -233.14869 0 611800 -233.1487 -233.1487 -0.99718788 -0.84111345 -0.71253217 -1.437918 -233.1487 0 611900 -233.1487 -233.1487 0.17739957 0.53575407 0.2037999 -0.20735526 -233.1487 0 612000 -233.1487 -233.1487 0.13859941 0.017404707 0.33219212 0.066201418 -233.1487 0 612100 -233.1487 -233.1487 0.037830581 0.0062519946 0.027712969 0.079526779 -233.1487 0 612200 -233.1487 -233.1487 0.0068219115 0.016478945 0.0012629936 0.0027237954 -233.1487 0 612300 -233.1487 -233.1487 -7.4761913e-06 -1.2500871e-05 -5.4829459e-06 -4.4447571e-06 -233.1487 0 612400 -233.1487 -233.1487 7.5667279e-08 8.0456304e-08 5.6474221e-08 9.007131e-08 -233.1487 0 612500 -233.1487 -233.1487 -6.3690602e-09 -6.2097892e-09 -6.8796673e-09 -6.0177241e-09 -233.1487 0 612600 -233.1487 -233.1487 5.1599882e-09 2.6966971e-09 3.5800938e-09 9.2031735e-09 -233.1487 0 612609 -233.1487 -233.1487 -4.97601e-10 4.9218234e-10 5.3156597e-10 -2.5165513e-09 -233.1487 0 Loop time of 14.2723 on 1 procs for 1026 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.145109868 -233.148700896 -233.148700896 Force two-norm initial, final = 0.869593 7.23181e-12 Force max component initial, final = 0.810174 5.504e-12 Final line search alpha, max atom move = 1 5.504e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.415 | 12.415 | 12.415 | 0.0 | 86.98 Neigh | 0.5581 | 0.5581 | 0.5581 | 0.0 | 3.91 Comm | 0.36834 | 0.36834 | 0.36834 | 0.0 | 2.58 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.0019999 | 0.0019999 | 0.0019999 | 0.0 | 0.01 Other | | 0.9287 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27672 ave 27672 max 27672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27672 Ave neighs/atom = 238.552 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 : 612609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612609 -233.24274 -233.24274 -99.301615 122.70519 -15.446026 -405.16401 -233.24274 0 612700 -233.24708 -233.24708 -7.2621823 3.009919 -14.237849 -10.558617 -233.24708 0 612800 -233.24712 -233.24712 0.86194278 0.41639718 1.323763 0.8456681 -233.24712 0 612900 -233.24712 -233.24712 0.24470271 -0.65760119 0.87950086 0.51220846 -233.24712 0 613000 -233.24713 -233.24713 1.0709829 0.61664868 1.6403145 0.95598557 -233.24713 0 613100 -233.24713 -233.24713 -0.0139029 -0.024401759 -0.061332558 0.044025616 -233.24713 0 613200 -233.24713 -233.24713 -0.014130624 -0.0059936125 -0.045882045 0.0094837859 -233.24713 0 613300 -233.24713 -233.24713 -0.074289927 -0.10954253 -0.10011184 -0.013215415 -233.24713 0 613400 -233.24713 -233.24713 -0.0022259925 0.0016656987 -0.0099660155 0.0016223394 -233.24713 0 613500 -233.24713 -233.24713 -0.00079749024 -0.00090637432 -0.00079775028 -0.00068834613 -233.24713 0 613600 -233.24713 -233.24713 -1.4075908e-05 -2.6370386e-05 2.8107024e-06 -1.866804e-05 -233.24713 0 613700 -233.24713 -233.24713 -1.9531894e-06 -2.5097138e-06 -4.8751244e-06 1.52527e-06 -233.24713 0 613800 -233.24713 -233.24713 1.6583205e-09 -1.7943887e-09 -2.8834349e-09 9.6527852e-09 -233.24713 0 613802 -233.24713 -233.24713 1.8343479e-10 4.6710291e-10 -3.1484057e-10 3.9804204e-10 -233.24713 0 Loop time of 16.7509 on 1 procs for 1193 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.242740564 -233.247126407 -233.247126407 Force two-norm initial, final = 0.948318 4.73447e-12 Force max component initial, final = 0.885803 1.20524e-12 Final line search alpha, max atom move = 1 1.20524e-12 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.32 | 14.32 | 14.32 | 0.0 | 85.49 Neigh | 0.68014 | 0.68014 | 0.68014 | 0.0 | 4.06 Comm | 0.38803 | 0.38803 | 0.38803 | 0.0 | 2.32 Output | 0.037238 | 0.037238 | 0.037238 | 0.0 | 0.22 Modify | 0.022885 | 0.022885 | 0.022885 | 0.0 | 0.14 Other | | 1.303 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27691 ave 27691 max 27691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27691 Ave neighs/atom = 238.716 Neighbor list builds = 127 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 : 613802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613802 -233.34631 -233.34631 -101.05154 124.09473 -9.9831709 -417.26619 -233.34631 0 613900 -233.35109 -233.35109 -0.15112386 -1.6906193 0.48917524 0.74807249 -233.35109 0 614000 -233.35111 -233.35111 0.066170205 -1.5218182 1.7470644 -0.026735502 -233.35111 0 614100 -233.35112 -233.35112 0.98843862 1.3611682 2.5011858 -0.89703815 -233.35112 0 614183 -233.35112 -233.35112 -0.0072289257 -0.00099000932 -0.016515537 -0.0041812304 -233.35112 0 Loop time of 5.84842 on 1 procs for 381 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.346312653 -233.351115506 -233.351115506 Force two-norm initial, final = 0.97534 5.76852e-05 Force max component initial, final = 0.911974 3.60883e-05 Final line search alpha, max atom move = 1 3.60883e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6548 | 4.6548 | 4.6548 | 0.0 | 79.59 Neigh | 0.68184 | 0.68184 | 0.68184 | 0.0 | 11.66 Comm | 0.11108 | 0.11108 | 0.11108 | 0.0 | 1.90 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.01 Other | | 0.3999 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614183 -233.45016 -233.45016 -100.67561 113.42244 -1.1936069 -414.25565 -233.45016 0 614200 -233.45419 -233.45419 -16.093575 -4.3821055 -20.704098 -23.194523 -233.45419 0 614300 -233.45483 -233.45483 -1.3579669 -3.7873323 0.19199623 -0.47856454 -233.45483 0 614400 -233.45493 -233.45493 -0.051967642 -0.09559911 -0.14889655 0.088592738 -233.45493 0 614500 -233.45493 -233.45493 0.10472695 0.041036206 -0.096145572 0.36929022 -233.45493 0 614600 -233.45493 -233.45493 0.095527175 -0.31629451 0.014867543 0.58800849 -233.45493 0 614700 -233.45493 -233.45493 0.041130772 0.068667071 -0.030132693 0.084857939 -233.45493 0 614800 -233.45493 -233.45493 7.7575577e-05 8.6857677e-05 -0.00046505476 0.00061092381 -233.45493 0 614900 -233.45493 -233.45493 -1.2961389e-06 3.2915015e-05 3.9556622e-05 -7.6360053e-05 -233.45493 0 615000 -233.45493 -233.45493 5.420517e-08 -1.8400623e-07 -3.9551133e-07 7.4213307e-07 -233.45493 0 615006 -233.45493 -233.45493 1.6846847e-08 6.3117578e-08 4.8290157e-08 -6.0867194e-08 -233.45493 0 Loop time of 11.8822 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.450160221 -233.454928834 -233.454928834 Force two-norm initial, final = 0.962095 2.42269e-10 Force max component initial, final = 0.90511 1.37833e-10 Final line search alpha, max atom move = 1 1.37833e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.096 | 10.096 | 10.096 | 0.0 | 84.97 Neigh | 0.80835 | 0.80835 | 0.80835 | 0.0 | 6.80 Comm | 0.3611 | 0.3611 | 0.3611 | 0.0 | 3.04 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.022048 | 0.022048 | 0.022048 | 0.0 | 0.19 Other | | 0.5946 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 Neighbor list builds = 142 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615006 -233.54725 -233.54725 -90.156879 94.622466 9.0993626 -374.19246 -233.54725 0 615100 -233.5513 -233.5513 -2.8182829 -2.9191418 -1.804694 -3.7310127 -233.5513 0 615200 -233.55134 -233.55134 2.1036241 3.5476218 1.445926 1.3173245 -233.55134 0 615300 -233.55134 -233.55134 -0.0071177944 -0.61839098 0.37945338 0.21758422 -233.55134 0 615400 -233.55134 -233.55134 0.0063270381 0.01059705 0.012996963 -0.0046128988 -233.55134 0 615500 -233.55134 -233.55134 -0.00035980007 0.0024072517 -0.00018170527 -0.0033049466 -233.55134 0 615582 -233.55134 -233.55134 -0.0030401948 -0.0077985898 -0.0024513926 0.0011293979 -233.55134 0 Loop time of 8.43113 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.547247065 -233.551341482 -233.551341482 Force two-norm initial, final = 0.865831 1.80519e-05 Force max component initial, final = 0.817329 1.70259e-05 Final line search alpha, max atom move = 1 1.70259e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0883 | 7.0883 | 7.0883 | 0.0 | 84.07 Neigh | 0.58083 | 0.58083 | 0.58083 | 0.0 | 6.89 Comm | 0.27327 | 0.27327 | 0.27327 | 0.0 | 3.24 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.01 Other | | 0.4873 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 Neighbor list builds = 122 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615582 -233.62949 -233.62949 -75.901453 64.945609 19.438499 -312.08847 -233.62949 0 615600 -233.63191 -233.63191 -21.886261 -32.323731 -44.870425 11.535375 -233.63191 0 615700 -233.63234 -233.63234 0.066374585 -1.2212404 2.7073668 -1.2870027 -233.63234 0 615800 -233.63235 -233.63235 0.96594485 1.5584357 0.27134315 1.0680557 -233.63235 0 615900 -233.63235 -233.63235 0.0066764224 0.050756146 0.010874133 -0.041601011 -233.63235 0 616000 -233.63235 -233.63235 -0.0024956009 -0.027054957 0.023790189 -0.0042220346 -233.63235 0 616100 -233.63235 -233.63235 -0.00050839489 -0.0007954061 -0.00053277175 -0.00019700683 -233.63235 0 616200 -233.63235 -233.63235 -6.0900136e-07 -1.1165164e-05 6.7916632e-06 2.5464971e-06 -233.63235 0 616300 -233.63235 -233.63235 -7.1489224e-09 -1.0127577e-08 -4.8566141e-09 -6.462576e-09 -233.63235 0 616400 -233.63235 -233.63235 -3.3936897e-11 -1.7935351e-09 -3.5119852e-09 5.2037096e-09 -233.63235 0 616464 -233.63235 -233.63235 -5.0899846e-09 -6.9943637e-09 -7.8255289e-09 -4.5006119e-10 -233.63235 0 Loop time of 12.3851 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.629489608 -233.632350003 -233.632350003 Force two-norm initial, final = 0.71671 2.34438e-11 Force max component initial, final = 0.681496 1.70851e-11 Final line search alpha, max atom move = 1 1.70851e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.427 | 10.427 | 10.427 | 0.0 | 84.19 Neigh | 0.48021 | 0.48021 | 0.48021 | 0.0 | 3.88 Comm | 0.52018 | 0.52018 | 0.52018 | 0.0 | 4.20 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.001749 | 0.001749 | 0.001749 | 0.0 | 0.01 Other | | 0.9553 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 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 : 616464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616464 -233.68878 -233.68878 -57.088086 22.758907 32.017127 -226.04029 -233.68878 0 616500 -233.69005 -233.69005 -30.201749 -47.29524 -43.040894 -0.26911337 -233.69005 0 616600 -233.69024 -233.69024 -4.3684406 -5.5115807 -1.7052156 -5.8885253 -233.69024 0 616700 -233.69027 -233.69027 -0.23674543 -0.14665765 -0.20305708 -0.36052156 -233.69027 0 616800 -233.69027 -233.69027 0.0063850086 0.41575497 0.35812941 -0.75472936 -233.69027 0 616900 -233.69027 -233.69027 -0.060297803 -0.083944199 -0.052338409 -0.044610802 -233.69027 0 617000 -233.69027 -233.69027 0.0005043167 0.0013487374 0.00074967616 -0.00058546351 -233.69027 0 617100 -233.69027 -233.69027 -0.0010979276 0.0017382773 -0.0086638369 0.0036317768 -233.69027 0 617200 -233.69027 -233.69027 -6.6482868e-06 -3.3271549e-05 -2.1624137e-05 3.4950825e-05 -233.69027 0 617300 -233.69027 -233.69027 -4.0752522e-06 -3.3376552e-06 -4.0500854e-06 -4.8380161e-06 -233.69027 0 617400 -233.69027 -233.69027 8.3556289e-07 6.936136e-07 8.4392936e-07 9.6914571e-07 -233.69027 0 617500 -233.69027 -233.69027 -8.4240313e-07 -6.183082e-07 -8.1506047e-07 -1.0938407e-06 -233.69027 0 617600 -233.69027 -233.69027 7.0949656e-09 -7.3804299e-08 7.5317615e-08 1.9771581e-08 -233.69027 0 617608 -233.69027 -233.69027 6.9042994e-08 4.5727841e-08 6.8398442e-08 9.3002697e-08 -233.69027 0 Loop time of 16.6016 on 1 procs for 1144 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.688781762 -233.690272661 -233.690272661 Force two-norm initial, final = 0.514938 2.71424e-10 Force max component initial, final = 0.493491 2.03065e-10 Final line search alpha, max atom move = 1 2.03065e-10 Iterations, force evaluations = 1144 2287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.032 | 14.032 | 14.032 | 0.0 | 84.52 Neigh | 1.2627 | 1.2627 | 1.2627 | 0.0 | 7.61 Comm | 0.4577 | 0.4577 | 0.4577 | 0.0 | 2.76 Output | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.00 Modify | 0.018635 | 0.018635 | 0.018635 | 0.0 | 0.11 Other | | 0.8298 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27674 ave 27674 max 27674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27674 Ave neighs/atom = 238.569 Neighbor list builds = 224 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617608 -233.71891 -233.71891 -29.069788 -22.58937 48.415442 -113.03544 -233.71891 0 617700 -233.71929 -233.71929 0.85600311 0.48540222 -3.9075228 5.9901299 -233.71929 0 617800 -233.71931 -233.71931 0.75460867 0.85962496 0.20900071 1.1952004 -233.71931 0 617900 -233.71931 -233.71931 0.18974665 0.48404826 0.37841882 -0.29322712 -233.71931 0 618000 -233.71931 -233.71931 0.06491452 -0.18200226 0.17974642 0.1969994 -233.71931 0 618100 -233.71931 -233.71931 0.0045837708 0.0020834706 0.0076966601 0.0039711818 -233.71931 0 618200 -233.71931 -233.71931 1.1809931e-06 3.0029124e-06 7.3022911e-06 -6.7622242e-06 -233.71931 0 618300 -233.71931 -233.71931 -5.0083178e-09 6.2090052e-08 6.1359288e-08 -1.3847429e-07 -233.71931 0 618400 -233.71931 -233.71931 -6.6915164e-09 -1.3327739e-08 1.2766769e-09 -8.0234866e-09 -233.71931 0 618436 -233.71931 -233.71931 -3.8799563e-09 -8.5765351e-12 -5.4300227e-09 -6.2012695e-09 -233.71931 0 Loop time of 11.6522 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.718905449 -233.719307231 -233.719307231 Force two-norm initial, final = 0.279924 1.89367e-11 Force max component initial, final = 0.246742 1.35373e-11 Final line search alpha, max atom move = 1 1.35373e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.122 | 10.122 | 10.122 | 0.0 | 86.87 Neigh | 0.46478 | 0.46478 | 0.46478 | 0.0 | 3.99 Comm | 0.29273 | 0.29273 | 0.29273 | 0.0 | 2.51 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.001677 | 0.001677 | 0.001677 | 0.0 | 0.01 Other | | 0.7706 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27671 ave 27671 max 27671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27671 Ave neighs/atom = 238.543 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618436 -233.71756 -233.71756 2.0547355 -71.623343 65.693416 12.094134 -233.71756 0 618500 -233.71761 -233.71761 1.0105347 2.2130623 -3.3721019 4.1906436 -233.71761 0 618600 -233.71762 -233.71762 -0.21625195 -0.86903693 -0.21270013 0.4329812 -233.71762 0 618700 -233.71762 -233.71762 -0.024221417 -0.1629666 0.36810289 -0.27780054 -233.71762 0 618800 -233.71762 -233.71762 0.0056570903 0.010110911 0.021456532 -0.014596172 -233.71762 0 618900 -233.71762 -233.71762 0.00057222625 0.00071878564 0.00087414647 0.00012374664 -233.71762 0 619000 -233.71762 -233.71762 4.9614793e-05 -0.00014382659 0.00020065507 9.2015903e-05 -233.71762 0 619100 -233.71762 -233.71762 3.7432986e-06 -1.2510098e-05 1.6230448e-05 7.5095457e-06 -233.71762 0 619200 -233.71762 -233.71762 1.1756784e-07 1.9583489e-07 4.3303785e-08 1.1356484e-07 -233.71762 0 619271 -233.71762 -233.71762 9.0458205e-10 1.0633257e-09 -1.4599454e-10 1.796415e-09 -233.71762 0 Loop time of 11.4026 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.717561592 -233.717617832 -233.717617832 Force two-norm initial, final = 0.214583 5.94743e-12 Force max component initial, final = 0.156333 3.92101e-12 Final line search alpha, max atom move = 1 3.92101e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.049 | 10.049 | 10.049 | 0.0 | 88.13 Neigh | 0.1198 | 0.1198 | 0.1198 | 0.0 | 1.05 Comm | 0.20642 | 0.20642 | 0.20642 | 0.0 | 1.81 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.001662 | 0.001662 | 0.001662 | 0.0 | 0.01 Other | | 1.026 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27652 ave 27652 max 27652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27652 Ave neighs/atom = 238.379 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 : 619271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619271 -233.68721 -233.68721 27.964617 -113.14841 76.702996 120.33926 -233.68721 0 619300 -233.68765 -233.68765 -0.41417369 -0.41554717 4.5863894 -5.4133634 -233.68765 0 619400 -233.68768 -233.68768 3.0979889 2.8643952 5.1296545 1.2999171 -233.68768 0 619500 -233.68769 -233.68769 -0.14709698 -0.1081278 -0.58832279 0.25515965 -233.68769 0 619600 -233.68769 -233.68769 0.049834908 0.17116463 -0.43807796 0.41641806 -233.68769 0 619700 -233.68769 -233.68769 -0.018877228 -0.25748898 0.083525295 0.117332 -233.68769 0 619800 -233.68769 -233.68769 -0.0066079092 -0.0054387722 -0.020760732 0.0063757763 -233.68769 0 619900 -233.68769 -233.68769 0.002411384 0.0072767495 0.00038241491 -0.00042501255 -233.68769 0 620000 -233.68769 -233.68769 -2.1275548e-06 -5.1997365e-05 4.7625638e-05 -2.0109376e-06 -233.68769 0 620100 -233.68769 -233.68769 -3.0050565e-08 -3.8159791e-08 -2.032415e-08 -3.1667753e-08 -233.68769 0 620200 -233.68769 -233.68769 -8.8293642e-09 -1.1738591e-08 -8.4549845e-09 -6.2945172e-09 -233.68769 0 620252 -233.68769 -233.68769 -1.5803374e-10 2.8975375e-10 1.4287179e-09 -2.1925729e-09 -233.68769 0 Loop time of 13.468 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 = -233.687213265 -233.687687842 -233.687687842 Force two-norm initial, final = 0.403004 5.95425e-12 Force max component initial, final = 0.262667 4.78546e-12 Final line search alpha, max atom move = 1 4.78546e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.802 | 11.802 | 11.802 | 0.0 | 87.63 Neigh | 0.25973 | 0.25973 | 0.25973 | 0.0 | 1.93 Comm | 0.51804 | 0.51804 | 0.51804 | 0.0 | 3.85 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0019424 | 0.0019424 | 0.0019424 | 0.0 | 0.01 Other | | 0.8857 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27612 ave 27612 max 27612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27612 Ave neighs/atom = 238.034 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 : 620252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620252 -233.63415 -233.63415 57.205851 -137.46565 86.990515 222.09269 -233.63415 0 620300 -233.63546 -233.63546 -8.1375484 5.1225785 -28.320924 -1.2142993 -233.63546 0 620400 -233.63551 -233.63551 -0.10830201 0.13636032 -0.44963422 -0.011632129 -233.63551 0 620500 -233.63551 -233.63551 -0.13642389 0.17302795 -0.38388711 -0.19841251 -233.63551 0 620600 -233.63551 -233.63551 -0.091447198 -0.022805868 -0.2568496 0.0053138688 -233.63551 0 620700 -233.63551 -233.63551 -4.2654271e-05 -0.00082069245 0.00056628613 0.00012644351 -233.63551 0 620800 -233.63551 -233.63551 -3.3051215e-05 -3.9032382e-05 -3.4374413e-05 -2.5746848e-05 -233.63551 0 620900 -233.63551 -233.63551 -4.4246159e-09 -6.1611207e-08 3.0599755e-08 1.7737604e-08 -233.63551 0 621000 -233.63551 -233.63551 -2.3459672e-08 -5.254739e-08 -1.7041805e-08 -7.8982017e-10 -233.63551 0 621066 -233.63551 -233.63551 -2.0715293e-09 -1.218138e-09 -3.897419e-09 -1.0990308e-09 -233.63551 0 Loop time of 11.1966 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.634147658 -233.635507134 -233.635507134 Force two-norm initial, final = 0.611764 1.17467e-11 Force max component initial, final = 0.484801 8.50741e-12 Final line search alpha, max atom move = 1 8.50741e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.005 | 10.005 | 10.005 | 0.0 | 89.35 Neigh | 0.18935 | 0.18935 | 0.18935 | 0.0 | 1.69 Comm | 0.26029 | 0.26029 | 0.26029 | 0.0 | 2.32 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.0016136 | 0.0016136 | 0.0016136 | 0.0 | 0.01 Other | | 0.7404 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27608 ave 27608 max 27608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27608 Ave neighs/atom = 238 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 : 621066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621066 -233.56655 -233.56655 70.564951 -155.68526 87.540622 279.8395 -233.56655 0 621100 -233.56852 -233.56852 -8.7260701 -16.489252 13.953121 -23.642079 -233.56852 0 621200 -233.56868 -233.56868 -0.31584973 -0.28532183 -0.21373375 -0.44849361 -233.56868 0 621300 -233.56869 -233.56869 0.042755858 1.8159511e-05 0.25665931 -0.12840989 -233.56869 0 621400 -233.56869 -233.56869 0.13010604 0.016361746 0.13384269 0.24011369 -233.56869 0 621500 -233.56869 -233.56869 0.00011821227 -0.043931366 0.074296113 -0.030010109 -233.56869 0 621600 -233.56869 -233.56869 -0.029961878 -0.051765051 -0.07800204 0.039881457 -233.56869 0 621700 -233.56869 -233.56869 0.011591615 0.019908891 0.014247449 0.00061850508 -233.56869 0 621705 -233.56869 -233.56869 -0.00012445087 -0.0013403105 -0.0085014409 0.0094683988 -233.56869 0 Loop time of 8.93239 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 = -233.566549521 -233.568685692 -233.568685692 Force two-norm initial, final = 0.739417 4.92881e-05 Force max component initial, final = 0.610943 2.06689e-05 Final line search alpha, max atom move = 1 2.06689e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6704 | 7.6704 | 7.6704 | 0.0 | 85.87 Neigh | 0.42285 | 0.42285 | 0.42285 | 0.0 | 4.73 Comm | 0.15816 | 0.15816 | 0.15816 | 0.0 | 1.77 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.01 Other | | 0.6794 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27605 ave 27605 max 27605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27605 Ave neighs/atom = 237.974 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 : 621705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621705 -233.49252 -233.49252 75.129927 -165.79034 83.162214 308.01791 -233.49252 0 621800 -233.49502 -233.49502 4.8046284 3.8862648 4.8710183 5.6566022 -233.49502 0 621900 -233.49506 -233.49506 -0.38440363 -0.24541921 -0.51524695 -0.39254474 -233.49506 0 622000 -233.49506 -233.49506 -0.59477488 -0.46534417 -1.0925877 -0.22639278 -233.49506 0 622100 -233.49506 -233.49506 -0.034820287 -0.025250779 0.092166366 -0.17137645 -233.49506 0 622200 -233.49506 -233.49506 -0.017901213 -0.033387846 -0.035313426 0.014997633 -233.49506 0 622300 -233.49506 -233.49506 0.031172515 0.03657837 0.027379361 0.029559815 -233.49506 0 622400 -233.49506 -233.49506 0.0014264046 0.00018002256 0.0097727464 -0.0056735552 -233.49506 0 622500 -233.49506 -233.49506 7.8767259e-05 -3.4420153e-05 0.00019243819 7.828374e-05 -233.49506 0 622600 -233.49506 -233.49506 4.9184353e-09 6.8532256e-09 -4.9901241e-09 1.2892204e-08 -233.49506 0 622700 -233.49506 -233.49506 1.5437075e-08 -1.5508998e-09 2.3539508e-08 2.4322615e-08 -233.49506 0 622785 -233.49506 -233.49506 3.7318457e-09 5.7332419e-09 2.3140257e-09 3.1482696e-09 -233.49506 0 Loop time of 15.1325 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.492522459 -233.495061153 -233.495061153 Force two-norm initial, final = 0.801498 1.55599e-11 Force max component initial, final = 0.672584 1.2525e-11 Final line search alpha, max atom move = 1 1.2525e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.089 | 13.089 | 13.089 | 0.0 | 86.50 Neigh | 0.66471 | 0.66471 | 0.66471 | 0.0 | 4.39 Comm | 0.41846 | 0.41846 | 0.41846 | 0.0 | 2.77 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0022056 | 0.0022056 | 0.0022056 | 0.0 | 0.01 Other | | 0.9579 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27626 ave 27626 max 27626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27626 Ave neighs/atom = 238.155 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622785 -233.41912 -233.41912 75.720809 -158.95046 76.077972 310.03492 -233.41912 0 622800 -233.42123 -233.42123 9.6407338 5.0906414 23.686281 0.14527904 -233.42123 0 622900 -233.42163 -233.42163 -0.59684939 -1.0481824 -0.3255207 -0.41684505 -233.42163 0 623000 -233.42163 -233.42163 0.33646381 0.78008749 -0.90359463 1.1328986 -233.42163 0 623100 -233.42163 -233.42163 0.11450162 0.12648804 -0.13483031 0.35184712 -233.42163 0 623200 -233.42163 -233.42163 0.010478215 0.024602881 -0.0025413581 0.0093731207 -233.42163 0 623300 -233.42163 -233.42163 -0.00046061825 -0.0030431013 -0.00051109083 0.0021723373 -233.42163 0 623400 -233.42163 -233.42163 1.0050579e-05 -3.5860858e-06 6.1900722e-06 2.7547749e-05 -233.42163 0 623500 -233.42163 -233.42163 8.7104074e-08 6.5280574e-06 -1.1729838e-05 5.4630925e-06 -233.42163 0 623527 -233.42163 -233.42163 -2.0268346e-08 4.7417342e-08 -7.0728717e-09 -1.0114951e-07 -233.42163 0 Loop time of 10.397 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 = -233.419116151 -233.421632034 -233.421632034 Force two-norm initial, final = 0.795336 5.38204e-09 Force max component initial, final = 0.677123 1.0947e-09 Final line search alpha, max atom move = 1 1.0947e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.124 | 9.124 | 9.124 | 0.0 | 87.76 Neigh | 0.47961 | 0.47961 | 0.47961 | 0.0 | 4.61 Comm | 0.22163 | 0.22163 | 0.22163 | 0.0 | 2.13 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 0.01 Other | | 0.57 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27780 ave 27780 max 27780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27780 Ave neighs/atom = 239.483 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 : 623527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623527 -233.35195 -233.35195 68.2617 -144.57952 66.172504 283.19211 -233.35195 0 623600 -233.35405 -233.35405 -4.0030126 -14.04984 -1.3636584 3.4044603 -233.35405 0 623700 -233.35408 -233.35408 0.38341125 -0.21417281 0.4295132 0.93489335 -233.35408 0 623800 -233.35408 -233.35408 -0.37286198 -0.26201289 0.068188458 -0.92476149 -233.35408 0 623900 -233.35408 -233.35408 0.015947936 0.052505195 0.064199652 -0.06886104 -233.35408 0 624000 -233.35408 -233.35408 -0.0028241394 -0.015577577 0.0078412221 -0.00073606344 -233.35408 0 624100 -233.35408 -233.35408 0.0080345151 0.00091543462 0.0030982019 0.020089909 -233.35408 0 624200 -233.35408 -233.35408 0.014550387 0.016868989 0.017762168 0.0090200047 -233.35408 0 624300 -233.35408 -233.35408 -0.00086820067 -0.00072842499 -0.00094629066 -0.00092988637 -233.35408 0 624400 -233.35408 -233.35408 8.9553123e-07 -1.7454267e-06 -5.9995209e-07 5.0319725e-06 -233.35408 0 624500 -233.35408 -233.35408 3.8020514e-08 8.0413229e-08 9.8734528e-08 -6.5086214e-08 -233.35408 0 624594 -233.35408 -233.35408 -1.8354683e-09 -3.6811677e-09 -1.3828704e-09 -4.4236687e-10 -233.35408 0 Loop time of 14.7603 on 1 procs for 1067 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.351954886 -233.354081212 -233.354081212 Force two-norm initial, final = 0.724767 1.08182e-11 Force max component initial, final = 0.618626 8.04467e-12 Final line search alpha, max atom move = 1 8.04467e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.921 | 12.921 | 12.921 | 0.0 | 87.54 Neigh | 0.41392 | 0.41392 | 0.41392 | 0.0 | 2.80 Comm | 0.28828 | 0.28828 | 0.28828 | 0.0 | 1.95 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.022572 | 0.022572 | 0.022572 | 0.0 | 0.15 Other | | 1.114 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27773 ave 27773 max 27773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27773 Ave neighs/atom = 239.422 Neighbor list builds = 83 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624594 -233.29487 -233.29487 58.93312 -117.80014 52.404265 242.19523 -233.29487 0 624600 -233.29591 -233.29591 11.643294 21.298462 8.8452093 4.7862096 -233.29591 0 624700 -233.2964 -233.2964 -5.5197895 -7.1117761 -4.0745298 -5.3730626 -233.2964 0 624800 -233.29641 -233.29641 -0.049827151 -0.034417959 -0.023632782 -0.091430711 -233.29641 0 624900 -233.29641 -233.29641 -0.10110821 -0.18649819 -0.009750188 -0.10707624 -233.29641 0 625000 -233.29641 -233.29641 -0.0010805595 -0.0024436375 -0.0022711522 0.0014731112 -233.29641 0 625088 -233.29641 -233.29641 -1.3128626e-05 -5.3057415e-05 -4.2625859e-05 5.6297397e-05 -233.29641 0 Loop time of 6.95271 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 = -233.294873817 -233.296406829 -233.296406829 Force two-norm initial, final = 0.612643 2.24766e-07 Force max component initial, final = 0.529173 1.22995e-07 Final line search alpha, max atom move = 1 1.22995e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9905 | 5.9905 | 5.9905 | 0.0 | 86.16 Neigh | 0.35005 | 0.35005 | 0.35005 | 0.0 | 5.03 Comm | 0.29269 | 0.29269 | 0.29269 | 0.0 | 4.21 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.01 Other | | 0.3183 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27782 ave 27782 max 27782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27782 Ave neighs/atom = 239.5 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 : 625088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625088 -233.25049 -233.25049 48.160658 -87.994141 40.605968 191.87015 -233.25049 0 625100 -233.25124 -233.25124 -3.2234703 -2.8240009 3.0218134 -9.8682233 -233.25124 0 625200 -233.25143 -233.25143 0.30399331 -1.0561744 1.0324253 0.93572897 -233.25143 0 625300 -233.25144 -233.25144 0.18870608 0.23811417 0.11499544 0.21300862 -233.25144 0 625400 -233.25144 -233.25144 -0.077909178 -0.055532385 -0.0032260906 -0.17496906 -233.25144 0 625500 -233.25144 -233.25144 0.084505011 0.21486606 0.091610463 -0.052961489 -233.25144 0 625600 -233.25144 -233.25144 0.0018937644 0.00095152241 0.0014451623 0.0032846084 -233.25144 0 625700 -233.25144 -233.25144 1.265916e-05 8.4980897e-05 1.0174181e-05 -5.7177599e-05 -233.25144 0 625800 -233.25144 -233.25144 -2.048008e-08 3.4755534e-07 -2.7682805e-07 -1.3216753e-07 -233.25144 0 625854 -233.25144 -233.25144 1.3847528e-08 -4.1948714e-09 2.4188895e-08 2.154856e-08 -233.25144 0 Loop time of 10.7001 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 = -233.25049467 -233.251436664 -233.251436664 Force two-norm initial, final = 0.479954 8.05792e-11 Force max component initial, final = 0.419289 5.28634e-11 Final line search alpha, max atom move = 1 5.28634e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.233 | 9.233 | 9.233 | 0.0 | 86.29 Neigh | 0.32584 | 0.32584 | 0.32584 | 0.0 | 3.05 Comm | 0.29974 | 0.29974 | 0.29974 | 0.0 | 2.80 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0016227 | 0.0016227 | 0.0016227 | 0.0 | 0.02 Other | | 0.8396 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27816 ave 27816 max 27816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27816 Ave neighs/atom = 239.793 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625854 -233.22076 -233.22076 32.413611 -57.115912 26.13097 128.22577 -233.22076 0 625900 -233.22117 -233.22117 0.40262392 -7.5037588 16.400332 -7.6887016 -233.22117 0 626000 -233.22119 -233.22119 -0.85228563 -1.151962 0.0018387879 -1.4067337 -233.22119 0 626100 -233.22119 -233.22119 0.54799259 0.30190067 0.48029545 0.86178163 -233.22119 0 626200 -233.22119 -233.22119 0.23940229 0.49465234 0.11091516 0.11263939 -233.22119 0 626300 -233.22119 -233.22119 0.0061709442 -0.010857292 0.010591094 0.01877903 -233.22119 0 626400 -233.22119 -233.22119 -0.00092970276 -0.00095954749 -0.0010278259 -0.00080173493 -233.22119 0 626500 -233.22119 -233.22119 5.9075662e-05 8.6645127e-05 0.00012260724 -3.2025384e-05 -233.22119 0 626600 -233.22119 -233.22119 -1.752099e-08 5.9901048e-09 -2.5483409e-08 -3.3069666e-08 -233.22119 0 626700 -233.22119 -233.22119 1.5588213e-08 8.6883539e-09 2.2185221e-08 1.5891065e-08 -233.22119 0 626758 -233.22119 -233.22119 3.0473905e-08 3.17552e-08 3.8466233e-08 2.1200281e-08 -233.22119 0 Loop time of 12.2907 on 1 procs for 904 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.220760359 -233.22119114 -233.22119114 Force two-norm initial, final = 0.318988 1.21218e-10 Force max component initial, final = 0.280248 8.40762e-11 Final line search alpha, max atom move = 1 8.40762e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.072 | 11.072 | 11.072 | 0.0 | 90.09 Neigh | 0.17008 | 0.17008 | 0.17008 | 0.0 | 1.38 Comm | 0.21471 | 0.21471 | 0.21471 | 0.0 | 1.75 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.00179 | 0.00179 | 0.00179 | 0.0 | 0.01 Other | | 0.8313 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27838 ave 27838 max 27838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27838 Ave neighs/atom = 239.983 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 : 626758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626758 -233.2068 -233.2068 9.2309228 -32.239443 9.9709624 49.961249 -233.2068 0 626800 -233.20689 -233.20689 1.1452225 0.70399127 -3.2018768 5.9335529 -233.20689 0 626900 -233.2069 -233.2069 -0.59753631 -0.63574282 -0.99305852 -0.1638076 -233.2069 0 627000 -233.2069 -233.2069 0.54145602 0.88289902 -0.042228078 0.78369712 -233.2069 0 627100 -233.2069 -233.2069 0.2692255 0.2875507 0.46873851 0.051387291 -233.2069 0 627200 -233.2069 -233.2069 0.029378418 0.084568243 0.026826076 -0.023259065 -233.2069 0 627300 -233.2069 -233.2069 -0.0014572806 -0.0013602165 -7.9026201e-05 -0.0029325991 -233.2069 0 627400 -233.2069 -233.2069 -0.013301742 -0.010890063 -0.015232428 -0.013782734 -233.2069 0 627500 -233.2069 -233.2069 -0.0027551541 -0.0031311173 -0.0032435932 -0.0018907517 -233.2069 0 627600 -233.2069 -233.2069 2.5371561e-08 -3.4571711e-08 1.2838379e-07 -1.7697393e-08 -233.2069 0 627635 -233.2069 -233.2069 6.5924171e-08 7.678581e-08 1.2268162e-07 -1.6949207e-09 -233.2069 0 Loop time of 11.8711 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.206803563 -233.206897386 -233.206897386 Force two-norm initial, final = 0.135588 1.30886e-09 Force max component initial, final = 0.109206 2.68162e-10 Final line search alpha, max atom move = 1 2.68162e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.642 | 10.642 | 10.642 | 0.0 | 89.65 Neigh | 0.12155 | 0.12155 | 0.12155 | 0.0 | 1.02 Comm | 0.33121 | 0.33121 | 0.33121 | 0.0 | 2.79 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0018666 | 0.0018666 | 0.0018666 | 0.0 | 0.02 Other | | 0.774 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27847 ave 27847 max 27847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27847 Ave neighs/atom = 240.06 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 : 627635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627635 -233.2089 -233.2089 -2.0573535 4.4655308 -2.5637841 -8.073807 -233.2089 0 627700 -233.20891 -233.20891 0.49046407 1.1905362 -0.27035167 0.55120771 -233.20891 0 627800 -233.20891 -233.20891 0.020909125 0.41445922 -0.17789375 -0.1738381 -233.20891 0 627900 -233.20891 -233.20891 -0.018734458 0.040643191 -0.074770726 -0.022075838 -233.20891 0 628000 -233.20891 -233.20891 0.078551847 0.069918079 -0.16071729 0.32645475 -233.20891 0 628087 -233.20891 -233.20891 0.0072244408 -0.0032216742 0.026645105 -0.0017501079 -233.20891 0 Loop time of 6.09014 on 1 procs for 452 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.208900007 -233.208909771 -233.208909771 Force two-norm initial, final = 0.0233371 6.10208e-05 Force max component initial, final = 0.0176483 5.82428e-05 Final line search alpha, max atom move = 1 5.82428e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.397 | 5.397 | 5.397 | 0.0 | 88.62 Neigh | 0.070337 | 0.070337 | 0.070337 | 0.0 | 1.15 Comm | 0.20044 | 0.20044 | 0.20044 | 0.0 | 3.29 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.01 Other | | 0.4213 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27845 ave 27845 max 27845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27845 Ave neighs/atom = 240.043 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 : 628087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628087 -233.22703 -233.22703 -17.387234 40.072408 -13.334666 -78.899445 -233.22703 0 628100 -233.22716 -233.22716 2.6648295 4.6159763 0.81668142 2.5618309 -233.22716 0 628200 -233.22719 -233.22719 0.022395568 -0.12826716 -0.026709626 0.22216349 -233.22719 0 628300 -233.22719 -233.22719 -0.10844443 -0.60033779 -0.52380902 0.79881352 -233.22719 0 628400 -233.22719 -233.22719 -0.061983074 -0.085004722 -0.10386029 0.0029157889 -233.22719 0 628500 -233.22719 -233.22719 0.049872266 0.069177444 0.051403803 0.02903555 -233.22719 0 628600 -233.22719 -233.22719 0.00064820337 0.00031147994 0.00065239919 0.00098073096 -233.22719 0 628700 -233.22719 -233.22719 3.184505e-06 3.8610334e-06 2.7402962e-06 2.9521853e-06 -233.22719 0 628800 -233.22719 -233.22719 1.4115331e-08 5.7473709e-07 -1.1007568e-06 5.6836567e-07 -233.22719 0 628900 -233.22719 -233.22719 -2.6891694e-08 5.7950045e-09 7.3024167e-09 -9.3772503e-08 -233.22719 0 628983 -233.22719 -233.22719 2.357848e-10 -4.4645034e-10 3.7561085e-10 7.7819389e-10 -233.22719 0 Loop time of 12.213 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 = -233.227025801 -233.227189091 -233.227189091 Force two-norm initial, final = 0.199561 4.04142e-12 Force max component initial, final = 0.172463 1.70107e-12 Final line search alpha, max atom move = 1 1.70107e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.64 | 10.64 | 10.64 | 0.0 | 87.12 Neigh | 0.26077 | 0.26077 | 0.26077 | 0.0 | 2.14 Comm | 0.26318 | 0.26318 | 0.26318 | 0.0 | 2.15 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.0018446 | 0.0018446 | 0.0018446 | 0.0 | 0.02 Other | | 1.047 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27853 ave 27853 max 27853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27853 Ave neighs/atom = 240.112 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 : 628983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628983 -233.26063 -233.26063 -33.571374 66.486218 -27.406579 -139.79376 -233.26063 0 629000 -233.26107 -233.26107 -4.187964 -8.544614 1.192905 -5.212183 -233.26107 0 629100 -233.26115 -233.26115 -0.60427514 0.47911746 -0.87609426 -1.4158486 -233.26115 0 629200 -233.26115 -233.26115 0.20012214 0.08715186 -0.19153519 0.70474975 -233.26115 0 629300 -233.26115 -233.26115 0.2812015 0.32351211 0.26333765 0.25675474 -233.26115 0 629400 -233.26115 -233.26115 0.23105743 0.41813687 0.096703565 0.17833186 -233.26115 0 629500 -233.26115 -233.26115 -0.00027066866 0.00050416174 -0.00035298349 -0.00096318422 -233.26115 0 629600 -233.26115 -233.26115 -1.950849e-05 -0.0004771011 -0.0011462918 0.0015648675 -233.26115 0 629700 -233.26115 -233.26115 -1.2211895e-06 -1.1805049e-06 -1.296805e-06 -1.1862587e-06 -233.26115 0 629800 -233.26115 -233.26115 -6.6168241e-10 6.0597246e-09 -1.2633376e-08 4.5886042e-09 -233.26115 0 629838 -233.26115 -233.26115 1.3474377e-09 -4.2166312e-10 3.4375408e-09 1.0264354e-09 -233.26115 0 Loop time of 11.9436 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.260630505 -233.261150932 -233.261150932 Force two-norm initial, final = 0.351005 9.4605e-12 Force max component initial, final = 0.305552 7.51313e-12 Final line search alpha, max atom move = 1 7.51313e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.442 | 10.442 | 10.442 | 0.0 | 87.43 Neigh | 0.47064 | 0.47064 | 0.47064 | 0.0 | 3.94 Comm | 0.26922 | 0.26922 | 0.26922 | 0.0 | 2.25 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.0017431 | 0.0017431 | 0.0017431 | 0.0 | 0.01 Other | | 0.7596 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27847 ave 27847 max 27847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27847 Ave neighs/atom = 240.06 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 : 629838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629838 -233.30841 -233.30841 -46.227433 93.523483 -40.166712 -192.03907 -233.30841 0 629900 -233.30939 -233.30939 -1.692074 -0.93480406 -6.1870004 2.0455826 -233.30939 0 630000 -233.30942 -233.30942 2.3817898 3.5055215 1.3047012 2.3351465 -233.30942 0 630100 -233.30942 -233.30942 0.49776908 1.0029527 -0.33844819 0.82880272 -233.30942 0 630200 -233.30943 -233.30943 3.7622397 1.0934976 5.1406031 5.0526185 -233.30943 0 630300 -233.30943 -233.30943 -0.033493819 -0.025436648 -0.093556584 0.018511775 -233.30943 0 630400 -233.30943 -233.30943 0.0056319768 -0.015954654 0.010954915 0.02189567 -233.30943 0 630500 -233.30943 -233.30943 0.00076006772 0.0014002569 0.00072069559 0.00015925071 -233.30943 0 630516 -233.30943 -233.30943 -0.00084690665 -0.0010632289 -0.00050116061 -0.00097633047 -233.30943 0 Loop time of 9.38078 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.30840612 -233.309429349 -233.309429349 Force two-norm initial, final = 0.485559 4.04225e-06 Force max component initial, final = 0.419704 2.32309e-06 Final line search alpha, max atom move = 1 2.32309e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.131 | 8.131 | 8.131 | 0.0 | 86.68 Neigh | 0.3905 | 0.3905 | 0.3905 | 0.0 | 4.16 Comm | 0.17987 | 0.17987 | 0.17987 | 0.0 | 1.92 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.021742 | 0.021742 | 0.021742 | 0.0 | 0.23 Other | | 0.6574 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27844 ave 27844 max 27844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27844 Ave neighs/atom = 240.034 Neighbor list builds = 67 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630516 -233.36819 -233.36819 -60.47218 119.17667 -54.059439 -246.53377 -233.36819 0 630600 -233.36981 -233.36981 -3.1528795 -3.5085911 -19.342117 13.39207 -233.36981 0 630700 -233.36983 -233.36983 0.33022661 1.1236593 -0.98993535 0.85695592 -233.36983 0 630800 -233.36983 -233.36983 0.096317963 -0.2411208 0.086866974 0.44320771 -233.36983 0 630900 -233.36983 -233.36983 -0.15560455 -0.086095372 -0.23218475 -0.14853352 -233.36983 0 631000 -233.36983 -233.36983 0.01266021 0.0080000237 -0.011009928 0.040990535 -233.36983 0 631100 -233.36983 -233.36983 -0.0005789626 -0.00024317889 0.00020719507 -0.001700904 -233.36983 0 631200 -233.36983 -233.36983 0.00020209242 -0.0027483593 0.00054941456 0.002805222 -233.36983 0 631243 -233.36983 -233.36983 6.9681821e-05 9.8643786e-05 5.3650534e-05 5.6751144e-05 -233.36983 0 Loop time of 10.1998 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.368193056 -233.369833146 -233.369833146 Force two-norm initial, final = 0.622697 4.06099e-07 Force max component initial, final = 0.538729 2.15482e-07 Final line search alpha, max atom move = 1 2.15482e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7916 | 8.7916 | 8.7916 | 0.0 | 86.19 Neigh | 0.42163 | 0.42163 | 0.42163 | 0.0 | 4.13 Comm | 0.20073 | 0.20073 | 0.20073 | 0.0 | 1.97 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0014822 | 0.0014822 | 0.0014822 | 0.0 | 0.01 Other | | 0.7841 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27874 ave 27874 max 27874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27874 Ave neighs/atom = 240.293 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 : 631243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631243 -233.43724 -233.43724 -69.880777 139.29341 -68.155955 -280.77979 -233.43724 0 631300 -233.4393 -233.4393 -2.1606061 1.6333378 5.5290679 -13.644224 -233.4393 0 631400 -233.43941 -233.43941 2.0432604 3.3520322 2.1661602 0.61158878 -233.43941 0 631500 -233.43941 -233.43941 -0.75746815 -3.0932656 0.55525414 0.26560702 -233.43941 0 631600 -233.43941 -233.43941 0.027706747 -0.38252279 -0.038577199 0.50422023 -233.43941 0 631700 -233.43941 -233.43941 -0.008436088 0.00025857502 -0.0039050398 -0.021661799 -233.43941 0 631800 -233.43941 -233.43941 -6.0052654e-05 -0.00011033199 -0.00012836354 5.8537572e-05 -233.43941 0 631900 -233.43941 -233.43941 3.5858066e-07 1.875747e-06 -1.7261828e-06 9.2617773e-07 -233.43941 0 632000 -233.43941 -233.43941 -8.2063273e-08 -3.4987276e-08 -1.0185485e-07 -1.0934769e-07 -233.43941 0 632093 -233.43941 -233.43941 8.0621923e-10 -1.2698529e-09 4.4729823e-10 3.2412124e-09 -233.43941 0 Loop time of 11.9389 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.437241392 -233.439410608 -233.439410608 Force two-norm initial, final = 0.71535 1.15818e-11 Force max component initial, final = 0.613452 7.08214e-12 Final line search alpha, max atom move = 1 7.08214e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9406 | 9.9406 | 9.9406 | 0.0 | 83.26 Neigh | 0.66731 | 0.66731 | 0.66731 | 0.0 | 5.59 Comm | 0.33923 | 0.33923 | 0.33923 | 0.0 | 2.84 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.0016561 | 0.0016561 | 0.0016561 | 0.0 | 0.01 Other | | 0.9898 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27878 ave 27878 max 27878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27878 Ave neighs/atom = 240.328 Neighbor list builds = 117 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632093 -233.51118 -233.51118 -76.337097 147.22318 -74.210565 -302.0239 -233.51118 0 632100 -233.51284 -233.51284 7.9181134 8.4154854 9.576143 5.7627118 -233.51284 0 632200 -233.51366 -233.51366 -1.2189069 -0.79134452 -1.3816225 -1.4837536 -233.51366 0 632300 -233.51367 -233.51367 -0.0021303321 -0.067635257 0.0253653 0.03587896 -233.51367 0 632400 -233.51367 -233.51367 0.043977196 -0.0068348758 0.1258856 0.012880867 -233.51367 0 632500 -233.51367 -233.51367 0.053109232 -0.040132273 0.022505495 0.17695447 -233.51367 0 632600 -233.51367 -233.51367 0.0020301558 0.004188765 0.00049672591 0.0014049766 -233.51367 0 632700 -233.51367 -233.51367 0.00011099525 0.00012482947 0.00012145081 8.6705474e-05 -233.51367 0 632800 -233.51367 -233.51367 -7.1724661e-07 -2.3277126e-06 1.678198e-06 -1.5022252e-06 -233.51367 0 632866 -233.51367 -233.51367 3.6184662e-08 -2.4258623e-09 1.0343645e-08 1.006362e-07 -233.51367 0 Loop time of 10.951 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.511176267 -233.513671497 -233.513671497 Force two-norm initial, final = 0.766993 2.37947e-10 Force max component initial, final = 0.659733 2.19852e-10 Final line search alpha, max atom move = 1 2.19852e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3289 | 9.3289 | 9.3289 | 0.0 | 85.19 Neigh | 0.56239 | 0.56239 | 0.56239 | 0.0 | 5.14 Comm | 0.21265 | 0.21265 | 0.21265 | 0.0 | 1.94 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.001575 | 0.001575 | 0.001575 | 0.0 | 0.01 Other | | 0.8452 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27716 ave 27716 max 27716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27716 Ave neighs/atom = 238.931 Neighbor list builds = 102 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 : 632866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632866 -233.58418 -233.58418 -71.70141 153.10928 -79.593702 -288.61981 -233.58418 0 632900 -233.5864 -233.5864 34.091592 38.636717 37.843835 25.794225 -233.5864 0 633000 -233.58656 -233.58656 -0.40739913 -0.7581669 -0.015029631 -0.44900086 -233.58656 0 633100 -233.58657 -233.58657 -0.29671017 -0.54127665 -0.29048171 -0.058372168 -233.58657 0 633200 -233.58657 -233.58657 0.016328146 -0.2653716 0.10514471 0.20921133 -233.58657 0 633300 -233.58657 -233.58657 0.094829774 0.032642807 0.37024101 -0.1183945 -233.58657 0 633400 -233.58657 -233.58657 0.0026087782 0.0085808805 -0.0012571085 0.00050256267 -233.58657 0 633500 -233.58657 -233.58657 6.2697856e-07 -2.4961662e-06 -5.1714238e-06 9.5485257e-06 -233.58657 0 633596 -233.58657 -233.58657 -4.0797879e-08 -1.6368738e-09 -2.1028029e-07 8.9523531e-08 -233.58657 0 Loop time of 10.4255 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 = -233.584177416 -233.586566168 -233.586566168 Force two-norm initial, final = 0.749463 7.06163e-10 Force max component initial, final = 0.630317 4.59211e-10 Final line search alpha, max atom move = 1 4.59211e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9577 | 8.9577 | 8.9577 | 0.0 | 85.92 Neigh | 0.63674 | 0.63674 | 0.63674 | 0.0 | 6.11 Comm | 0.24831 | 0.24831 | 0.24831 | 0.0 | 2.38 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0015237 | 0.0015237 | 0.0015237 | 0.0 | 0.01 Other | | 0.5809 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27671 ave 27671 max 27671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27671 Ave neighs/atom = 238.543 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633596 -233.6489 -233.6489 -60.083647 149.04129 -81.788059 -247.50417 -233.6489 0 633600 -233.64989 -233.64989 113.79185 282.28958 -22.792885 81.878845 -233.64989 0 633700 -233.65077 -233.65077 -2.4140937 2.0221233 -1.9139428 -7.3504615 -233.65077 0 633800 -233.65077 -233.65077 0.1953325 -1.045949 0.25235027 1.3795962 -233.65077 0 633900 -233.65077 -233.65077 0.22311681 1.5504617 -0.96627252 0.085161308 -233.65077 0 634000 -233.65077 -233.65077 0.054075941 0.16420805 -0.17451645 0.17253622 -233.65077 0 634100 -233.65077 -233.65077 0.0019277969 0.11249071 -0.0022204762 -0.10448684 -233.65077 0 634200 -233.65077 -233.65077 -0.0012334018 -0.0019216233 -0.0001272976 -0.0016512847 -233.65077 0 634226 -233.65077 -233.65077 -0.00022385064 -0.00017623989 -0.00033630874 -0.0001590033 -233.65077 0 Loop time of 9.02656 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.648896179 -233.650772861 -233.650772861 Force two-norm initial, final = 0.668797 1.1988e-06 Force max component initial, final = 0.540417 7.34315e-07 Final line search alpha, max atom move = 1 7.34315e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.711 | 7.711 | 7.711 | 0.0 | 85.43 Neigh | 0.47455 | 0.47455 | 0.47455 | 0.0 | 5.26 Comm | 0.27805 | 0.27805 | 0.27805 | 0.0 | 3.08 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0013034 | 0.0013034 | 0.0013034 | 0.0 | 0.01 Other | | 0.5614 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634226 -233.69729 -233.69729 -43.650606 131.02539 -79.577858 -182.39935 -233.69729 0 634300 -233.69832 -233.69832 -1.4288761 -16.480205 -1.2812242 13.474801 -233.69832 0 634400 -233.69835 -233.69835 -0.1057634 -0.16400548 -0.15580278 0.0025180718 -233.69835 0 634500 -233.69835 -233.69835 -0.088279989 -0.12016766 -0.38581583 0.24114353 -233.69835 0 634600 -233.69835 -233.69835 -0.11315901 -0.036628194 -0.13845352 -0.16439531 -233.69835 0 634700 -233.69835 -233.69835 -0.0030201708 -0.00065871851 -0.0044884454 -0.0039133484 -233.69835 0 634800 -233.69835 -233.69835 -7.6675883e-05 5.9778435e-05 -0.00034582737 5.6021285e-05 -233.69835 0 634804 -233.69835 -233.69835 -7.0970459e-05 6.5589036e-05 -0.0003567833 7.828289e-05 -233.69835 0 Loop time of 8.12353 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.697293216 -233.698354378 -233.698354378 Force two-norm initial, final = 0.529527 1.71647e-06 Force max component initial, final = 0.398196 7.78929e-07 Final line search alpha, max atom move = 1 7.78929e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9765 | 6.9765 | 6.9765 | 0.0 | 85.88 Neigh | 0.31257 | 0.31257 | 0.31257 | 0.0 | 3.85 Comm | 0.26864 | 0.26864 | 0.26864 | 0.0 | 3.31 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.01 Other | | 0.5643 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27691 ave 27691 max 27691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27691 Ave neighs/atom = 238.716 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 : 634804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634804 -233.72149 -233.72149 -19.965849 100.93253 -72.382359 -88.447714 -233.72149 0 634900 -233.72179 -233.72179 0.63628466 -1.1798411 0.12333134 2.9653638 -233.72179 0 635000 -233.7218 -233.7218 0.47228072 0.93986855 -0.029218276 0.50619189 -233.7218 0 635100 -233.7218 -233.7218 0.035699526 0.39994684 -0.18721185 -0.10563641 -233.7218 0 635200 -233.7218 -233.7218 0.57747735 0.99410294 -0.15466816 0.89299727 -233.7218 0 635300 -233.7218 -233.7218 0.056622256 0.2142304 -0.011572279 -0.032791357 -233.7218 0 635400 -233.7218 -233.7218 0.014652621 -0.0059483527 -0.029912787 0.079819002 -233.7218 0 635500 -233.7218 -233.7218 0.00080974306 -0.00072044446 0.0014572209 0.0016924527 -233.7218 0 635600 -233.7218 -233.7218 3.401321e-06 2.2768717e-06 1.737842e-06 6.1892492e-06 -233.7218 0 635700 -233.7218 -233.7218 -3.9212892e-09 -3.2875774e-08 -3.1585742e-08 5.2697648e-08 -233.7218 0 635723 -233.7218 -233.7218 -4.8023549e-09 5.9446606e-09 -5.009518e-08 2.9743455e-08 -233.7218 0 Loop time of 12.7351 on 1 procs for 919 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.721490226 -233.721798226 -233.721798226 Force two-norm initial, final = 0.336838 1.29407e-10 Force max component initial, final = 0.22032 1.09359e-10 Final line search alpha, max atom move = 1 1.09359e-10 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.006 | 11.006 | 11.006 | 0.0 | 86.42 Neigh | 0.46748 | 0.46748 | 0.46748 | 0.0 | 3.67 Comm | 0.28509 | 0.28509 | 0.28509 | 0.0 | 2.24 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0018699 | 0.0018699 | 0.0018699 | 0.0 | 0.01 Other | | 0.9746 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27715 ave 27715 max 27715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27715 Ave neighs/atom = 238.922 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635723 -233.71594 -233.71594 8.9225671 60.660066 -60.607365 26.715001 -233.71594 0 635800 -233.71599 -233.71599 -2.3861861 -1.4391266 -1.717158 -4.0022737 -233.71599 0 635900 -233.71599 -233.71599 0.56798927 0.26609906 0.52749196 0.9103768 -233.71599 0 636000 -233.71599 -233.71599 0.1590517 -0.27696337 0.1356708 0.61844768 -233.71599 0 636100 -233.71599 -233.71599 0.041460222 -0.28969596 0.034700597 0.37937603 -233.71599 0 636200 -233.71599 -233.71599 0.027466141 0.14722518 -0.022684914 -0.042141842 -233.71599 0 636300 -233.71599 -233.71599 0.0083978037 0.012486979 -0.0029634221 0.015669854 -233.71599 0 636400 -233.71599 -233.71599 0.012016287 -0.016968235 -0.0050527654 0.05806986 -233.71599 0 636500 -233.71599 -233.71599 -0.00045013276 -0.00046380521 -0.00035955708 -0.00052703598 -233.71599 0 636549 -233.71599 -233.71599 5.4207837e-06 3.5216626e-05 2.6866699e-05 -4.5820975e-05 -233.71599 0 Loop time of 11.0906 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.715935967 -233.715994657 -233.715994657 Force two-norm initial, final = 0.197204 1.58242e-07 Force max component initial, final = 0.132404 1.00014e-07 Final line search alpha, max atom move = 1 1.00014e-07 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.019 | 10.019 | 10.019 | 0.0 | 90.34 Neigh | 0.15566 | 0.15566 | 0.15566 | 0.0 | 1.40 Comm | 0.22544 | 0.22544 | 0.22544 | 0.0 | 2.03 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0016682 | 0.0016682 | 0.0016682 | 0.0 | 0.02 Other | | 0.6888 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27705 ave 27705 max 27705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27705 Ave neighs/atom = 238.836 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 : 636549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636549 -233.67889 -233.67889 35.633206 10.795727 -47.663343 143.76724 -233.67889 0 636600 -233.67945 -233.67945 -2.5827509 6.9631516 -2.9901362 -11.721268 -233.67945 0 636700 -233.67949 -233.67949 1.1182151 -0.54969622 1.8062679 2.0980737 -233.67949 0 636800 -233.6795 -233.6795 -1.1415399 -1.5210379 -2.9161422 1.0125603 -233.6795 0 636900 -233.6795 -233.6795 -0.12840161 -0.23398176 -0.17034426 0.019121186 -233.6795 0 637000 -233.6795 -233.6795 0.061145533 0.10165909 -0.12203028 0.20380779 -233.6795 0 637100 -233.6795 -233.6795 0.0077611706 0.014668146 0.018576125 -0.0099607594 -233.6795 0 637200 -233.6795 -233.6795 0.022776583 0.016978536 0.015161412 0.036189802 -233.6795 0 637300 -233.6795 -233.6795 -3.9808473e-05 -0.00075367806 0.0006659232 -3.1670561e-05 -233.6795 0 637400 -233.6795 -233.6795 -1.8983057e-06 1.5912527e-05 5.6593981e-07 -2.2173384e-05 -233.6795 0 637446 -233.6795 -233.6795 -1.7731913e-08 -2.6622046e-08 -4.5490628e-08 1.8916936e-08 -233.6795 0 Loop time of 12.4422 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.678887473 -233.679498757 -233.679498757 Force two-norm initial, final = 0.340676 1.65314e-10 Force max component initial, final = 0.31381 9.93103e-11 Final line search alpha, max atom move = 1 9.93103e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.831 | 10.831 | 10.831 | 0.0 | 87.05 Neigh | 0.47512 | 0.47512 | 0.47512 | 0.0 | 3.82 Comm | 0.29579 | 0.29579 | 0.29579 | 0.0 | 2.38 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.0018036 | 0.0018036 | 0.0018036 | 0.0 | 0.01 Other | | 0.8385 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27700 ave 27700 max 27700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27700 Ave neighs/atom = 238.793 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 : 637446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637446 -233.61341 -233.61341 61.91306 -36.496475 -33.09936 255.33501 -233.61341 0 637500 -233.61521 -233.61521 -17.070092 -9.8347062 -11.910756 -29.464813 -233.61521 0 637600 -233.61526 -233.61526 -0.838053 -0.83654895 -1.287726 -0.38988401 -233.61526 0 637700 -233.61526 -233.61526 0.22590238 0.25815801 0.20473482 0.21481432 -233.61526 0 637800 -233.61526 -233.61526 -5.0292865e-06 0.00011476767 -0.00026568863 0.0001358331 -233.61526 0 637900 -233.61526 -233.61526 -8.0951209e-05 -4.621834e-05 -5.7384374e-05 -0.00013925091 -233.61526 0 638000 -233.61526 -233.61526 1.5542658e-08 -3.5528625e-10 3.2185291e-09 4.3764732e-08 -233.61526 0 638097 -233.61526 -233.61526 -7.2892078e-10 -1.4824825e-09 -1.9062178e-09 1.201938e-09 -233.61526 0 Loop time of 9.03411 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.613412288 -233.615258674 -233.615258674 Force two-norm initial, final = 0.58437 1.03565e-11 Force max component initial, final = 0.557386 4.16191e-12 Final line search alpha, max atom move = 1 4.16191e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9645 | 7.9645 | 7.9645 | 0.0 | 88.16 Neigh | 0.32171 | 0.32171 | 0.32171 | 0.0 | 3.56 Comm | 0.23988 | 0.23988 | 0.23988 | 0.0 | 2.66 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.01 Other | | 0.5065 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27680 ave 27680 max 27680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27680 Ave neighs/atom = 238.621 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 : 638097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638097 -233.52631 -233.52631 87.598756 -78.989437 -15.084585 356.87029 -233.52631 0 638100 -233.52698 -233.52698 47.982681 29.660002 -254.84621 369.13425 -233.52698 0 638200 -233.52968 -233.52968 2.2584755 2.9138765 2.4583403 1.4032096 -233.52968 0 638300 -233.52969 -233.52969 -0.22673788 -0.42197179 -0.05538142 -0.20286043 -233.52969 0 638400 -233.52969 -233.52969 -0.22013729 -0.28197428 -0.21585248 -0.1625851 -233.52969 0 638500 -233.52969 -233.52969 0.030218983 0.045067767 0.11379249 -0.068203304 -233.52969 0 638600 -233.52969 -233.52969 0.001496031 0.0065772048 0.0057476693 -0.0078367812 -233.52969 0 638700 -233.52969 -233.52969 -0.00064081747 -0.00048983068 -0.00049087408 -0.00094174764 -233.52969 0 638800 -233.52969 -233.52969 -3.3279108e-06 6.5590149e-06 -5.3054042e-06 -1.1237343e-05 -233.52969 0 638900 -233.52969 -233.52969 -4.4199761e-10 -6.7348161e-09 -6.9037924e-09 1.2312616e-08 -233.52969 0 638984 -233.52969 -233.52969 -2.7254013e-09 -6.5842706e-10 1.2669644e-10 -7.6444734e-09 -233.52969 0 Loop time of 12.1934 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.526311432 -233.529689438 -233.529689438 Force two-norm initial, final = 0.820493 1.71603e-11 Force max component initial, final = 0.779157 1.66877e-11 Final line search alpha, max atom move = 1 1.66877e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.708 | 10.708 | 10.708 | 0.0 | 87.82 Neigh | 0.25829 | 0.25829 | 0.25829 | 0.0 | 2.12 Comm | 0.347 | 0.347 | 0.347 | 0.0 | 2.85 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.0017664 | 0.0017664 | 0.0017664 | 0.0 | 0.01 Other | | 0.8775 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638984 -233.42603 -233.42603 98.830713 -111.45393 -6.9808229 414.92689 -233.42603 0 639000 -233.42999 -233.42999 13.153295 9.4994611 19.975529 9.9848963 -233.42999 0 639100 -233.43056 -233.43056 -0.8006252 7.43847 -5.690774 -4.1495715 -233.43056 0 639200 -233.43059 -233.43059 -0.30442332 0.2135644 -0.82812566 -0.2987087 -233.43059 0 639300 -233.43059 -233.43059 0.15507078 0.16962181 0.14141206 0.15417848 -233.43059 0 639400 -233.43059 -233.43059 -0.02358824 -0.0073996945 -0.023926655 -0.039438369 -233.43059 0 639500 -233.43059 -233.43059 -0.086785241 0.046606332 -0.21440231 -0.092559748 -233.43059 0 639600 -233.43059 -233.43059 -0.017273889 -0.0089355832 -0.021928005 -0.020958078 -233.43059 0 639700 -233.43059 -233.43059 -0.0017225893 -0.017390606 0.0034184208 0.0088044171 -233.43059 0 639800 -233.43059 -233.43059 3.7760168e-05 -0.00060562775 4.207479e-05 0.00067683346 -233.43059 0 639900 -233.43059 -233.43059 2.2555813e-07 3.580802e-07 7.482182e-07 -4.2962401e-07 -233.43059 0 639961 -233.43059 -233.43059 -5.9696498e-07 -5.9955641e-07 -7.7192623e-07 -4.1941231e-07 -233.43059 0 Loop time of 13.7145 on 1 procs for 977 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 = -233.426032485 -233.430592403 -233.430592403 Force two-norm initial, final = 0.963687 2.37605e-09 Force max component initial, final = 0.906117 1.68608e-09 Final line search alpha, max atom move = 1 1.68608e-09 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.919 | 11.919 | 11.919 | 0.0 | 86.91 Neigh | 0.62968 | 0.62968 | 0.62968 | 0.0 | 4.59 Comm | 0.31848 | 0.31848 | 0.31848 | 0.0 | 2.32 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.02242 | 0.02242 | 0.02242 | 0.0 | 0.16 Other | | 0.8244 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639961 -233.32085 -233.32085 112.07448 -124.18294 4.3979286 456.00844 -233.32085 0 640000 -233.3256 -233.3256 -10.255478 -15.30885 -8.4688795 -6.9887056 -233.3256 0 640100 -233.32603 -233.32603 0.59462659 1.3550923 0.96608185 -0.53729441 -233.32603 0 640200 -233.32604 -233.32604 0.0013225284 0.029608048 -0.0081292885 -0.017511175 -233.32604 0 640300 -233.32604 -233.32604 -0.069076536 0.036346384 -0.082710358 -0.16086563 -233.32604 0 640400 -233.32604 -233.32604 -0.0019129672 -0.020063427 0.0054486373 0.0088758879 -233.32604 0 640500 -233.32604 -233.32604 -0.00061675585 -0.001177351 0.00054982164 -0.0012227382 -233.32604 0 640600 -233.32604 -233.32604 1.3303879e-05 1.0133851e-05 1.9232976e-05 1.054481e-05 -233.32604 0 640700 -233.32604 -233.32604 -1.1231878e-06 -9.5354135e-07 -1.125275e-06 -1.290747e-06 -233.32604 0 640800 -233.32604 -233.32604 1.3655132e-08 -1.1164347e-09 1.1601911e-08 3.0479919e-08 -233.32604 0 640855 -233.32604 -233.32604 1.4428675e-09 -3.3898476e-09 5.758539e-10 7.1425962e-09 -233.32604 0 Loop time of 13.1708 on 1 procs for 894 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 = -233.320845406 -233.326042291 -233.326042291 Force two-norm initial, final = 1.05874 2.10092e-11 Force max component initial, final = 0.996105 1.56e-11 Final line search alpha, max atom move = 1 1.56e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.2 | 11.2 | 11.2 | 0.0 | 85.04 Neigh | 0.7425 | 0.7425 | 0.7425 | 0.0 | 5.64 Comm | 0.33115 | 0.33115 | 0.33115 | 0.0 | 2.51 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0018117 | 0.0018117 | 0.0018117 | 0.0 | 0.01 Other | | 0.8947 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 125 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 : 640855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640855 -233.28374 -233.28374 39.506498 -0.18569661 -52.518117 171.22331 -233.28374 0 640900 -233.28449 -233.28449 -1.684097 -0.81341631 -1.5746082 -2.6642664 -233.28449 0 641000 -233.28452 -233.28452 0.054791222 0.29354901 -0.0076575765 -0.12151777 -233.28452 0 641100 -233.28452 -233.28452 -0.35967077 0.16287784 -0.98356698 -0.25832318 -233.28452 0 641200 -233.28452 -233.28452 0.011824516 0.02417696 -0.0020044375 0.013301025 -233.28452 0 641300 -233.28452 -233.28452 7.6554309e-05 8.9467035e-05 8.1670346e-05 5.8525547e-05 -233.28452 0 641400 -233.28452 -233.28452 6.6428396e-07 4.3989691e-06 -6.6671875e-06 4.2610703e-06 -233.28452 0 641500 -233.28452 -233.28452 -1.2834522e-07 -1.2408944e-07 -1.1414754e-07 -1.4679868e-07 -233.28452 0 641600 -233.28452 -233.28452 -8.8131486e-09 -1.3242082e-08 -5.0277067e-09 -8.1696575e-09 -233.28452 0 641700 -233.28452 -233.28452 3.403635e-10 2.3105344e-10 4.1409717e-10 3.7593989e-10 -233.28452 0 641715 -233.28452 -233.28452 3.6332574e-10 2.8204585e-10 3.5317672e-10 4.5475465e-10 -233.28452 0 Loop time of 12.4907 on 1 procs for 860 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 = -233.283743155 -233.284519615 -233.284519615 Force two-norm initial, final = 0.401665 1.99652e-12 Force max component initial, final = 0.374139 9.93625e-13 Final line search alpha, max atom move = 1 9.93625e-13 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.004 | 11.004 | 11.004 | 0.0 | 88.10 Neigh | 0.39522 | 0.39522 | 0.39522 | 0.0 | 3.16 Comm | 0.27921 | 0.27921 | 0.27921 | 0.0 | 2.24 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.001796 | 0.001796 | 0.001796 | 0.0 | 0.01 Other | | 0.8099 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 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 : 641715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641715 -233.17201 -233.17201 116.60315 -131.37184 3.1268279 478.05446 -233.17201 0 641800 -233.17745 -233.17745 0.11648254 -2.3971647 3.9023282 -1.1557159 -233.17745 0 641900 -233.17753 -233.17753 -0.27091837 -0.083211244 -0.067155402 -0.66238846 -233.17753 0 642000 -233.17753 -233.17753 -0.35817463 -0.15377329 -0.67485425 -0.24589636 -233.17753 0 642100 -233.17753 -233.17753 0.53028514 0.5490275 0.53898534 0.50284259 -233.17753 0 642200 -233.17754 -233.17754 -0.44829116 -0.48645262 -0.18629039 -0.67213046 -233.17754 0 642300 -233.17754 -233.17754 0.063079593 0.24459056 -0.041669157 -0.013682623 -233.17754 0 642400 -233.17754 -233.17754 0.029029566 -0.056973572 0.0746556 0.069406671 -233.17754 0 642500 -233.17754 -233.17754 -0.01509874 -0.01102737 -0.015917742 -0.018351106 -233.17754 0 642600 -233.17754 -233.17754 -4.1076807e-05 -4.6953704e-05 -2.810694e-05 -4.8169778e-05 -233.17754 0 642700 -233.17754 -233.17754 -4.8436615e-06 -1.1667039e-05 -1.1360527e-05 8.4965813e-06 -233.17754 0 642774 -233.17754 -233.17754 -4.8181121e-07 2.7211425e-07 -6.6333453e-07 -1.0542134e-06 -233.17754 0 Loop time of 15.6158 on 1 procs for 1059 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 = -233.172012257 -233.177535218 -233.177535218 Force two-norm initial, final = 1.1103 3.00367e-09 Force max component initial, final = 1.04471 2.30353e-09 Final line search alpha, max atom move = 1 2.30353e-09 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.326 | 13.326 | 13.326 | 0.0 | 85.34 Neigh | 0.6199 | 0.6199 | 0.6199 | 0.0 | 3.97 Comm | 0.34177 | 0.34177 | 0.34177 | 0.0 | 2.19 Output | 0.020878 | 0.020878 | 0.020878 | 0.0 | 0.13 Modify | 0.0022957 | 0.0022957 | 0.0022957 | 0.0 | 0.01 Other | | 1.305 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 Neighbor list builds = 119 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642774 -233.07403 -233.07403 108.43248 -129.00635 7.2249456 447.07886 -233.07403 0 642800 -233.07823 -233.07823 -40.714363 -46.998485 -42.742562 -32.402042 -233.07823 0 642900 -233.07875 -233.07875 -7.5779279 2.9605294 -19.950357 -5.7439564 -233.07875 0 643000 -233.07876 -233.07876 -1.6739329 -3.0291286 -0.33608592 -1.6565842 -233.07876 0 643100 -233.07876 -233.07876 -0.1589777 -0.16300366 -0.19207839 -0.12185104 -233.07876 0 643200 -233.07876 -233.07876 -0.0058206713 -0.0055264534 -0.011983579 4.8018016e-05 -233.07876 0 643300 -233.07876 -233.07876 -0.0027610407 -0.00026521448 -0.0073395676 -0.00067834012 -233.07876 0 643400 -233.07876 -233.07876 -0.00046505575 2.2037824e-05 -0.00020169078 -0.0012155143 -233.07876 0 643434 -233.07876 -233.07876 -3.1122067e-05 -7.6560474e-05 -3.3818316e-05 1.701259e-05 -233.07876 0 Loop time of 10.0951 on 1 procs for 660 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 = -233.07403473 -233.078760383 -233.078760383 Force two-norm initial, final = 1.04189 2.80704e-07 Force max component initial, final = 0.977353 1.67452e-07 Final line search alpha, max atom move = 1 1.67452e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6641 | 8.6641 | 8.6641 | 0.0 | 85.82 Neigh | 0.52131 | 0.52131 | 0.52131 | 0.0 | 5.16 Comm | 0.36211 | 0.36211 | 0.36211 | 0.0 | 3.59 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0013745 | 0.0013745 | 0.0013745 | 0.0 | 0.01 Other | | 0.546 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27638 ave 27638 max 27638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27638 Ave neighs/atom = 238.259 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643434 -232.98786 -232.98786 97.160181 -116.24863 9.1678084 398.56137 -232.98786 0 643500 -232.99149 -232.99149 -1.7993031 0.44315402 -2.9402911 -2.9007724 -232.99149 0 643600 -232.99157 -232.99157 0.51883249 0.92813687 0.5008461 0.12751449 -232.99157 0 643700 -232.99157 -232.99157 1.6720441 1.9173139 0.88611682 2.2127016 -232.99157 0 643800 -232.99157 -232.99157 0.0014571855 0.0058886683 -0.0024267306 0.00090961875 -232.99157 0 643900 -232.99157 -232.99157 -4.005067e-06 -2.1309534e-05 1.5741427e-05 -6.4470943e-06 -232.99157 0 643916 -232.99157 -232.99157 2.0704463e-05 7.3174787e-06 9.213521e-05 -3.7339299e-05 -232.99157 0 Loop time of 7.43494 on 1 procs for 482 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 = -232.987864145 -232.9915741 -232.9915741 Force two-norm initial, final = 0.929565 2.19157e-07 Force max component initial, final = 0.871568 2.01524e-07 Final line search alpha, max atom move = 1 2.01524e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1983 | 6.1983 | 6.1983 | 0.0 | 83.37 Neigh | 0.59455 | 0.59455 | 0.59455 | 0.0 | 8.00 Comm | 0.19453 | 0.19453 | 0.19453 | 0.0 | 2.62 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.01 Other | | 0.4463 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27740 ave 27740 max 27740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27740 Ave neighs/atom = 239.138 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 : 643916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643916 -232.91581 -232.91581 81.075349 -104.65044 11.429413 336.44707 -232.91581 0 644000 -232.91843 -232.91843 -14.747477 -10.680312 -17.681475 -15.880644 -232.91843 0 644100 -232.91844 -232.91844 -0.58496509 -0.51346439 0.4591112 -1.7005421 -232.91844 0 644200 -232.91845 -232.91845 -0.036052484 -0.030311663 -0.040612556 -0.037233234 -232.91845 0 644300 -232.91845 -232.91845 7.7813195e-05 0.0053394562 -0.0053079301 0.00020191346 -232.91845 0 644400 -232.91845 -232.91845 -2.2360966e-07 4.8277162e-07 3.5826172e-07 -1.5118623e-06 -232.91845 0 644500 -232.91845 -232.91845 1.686214e-08 -1.2243321e-08 6.3094096e-08 -2.6435542e-10 -232.91845 0 644540 -232.91845 -232.91845 1.0269951e-08 1.3059989e-08 9.5971806e-09 8.1526836e-09 -232.91845 0 Loop time of 9.26845 on 1 procs for 624 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 = -232.915806355 -232.918445122 -232.918445122 Force two-norm initial, final = 0.788867 4.7017e-11 Force max component initial, final = 0.735953 2.85787e-11 Final line search alpha, max atom move = 1 2.85787e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7309 | 7.7309 | 7.7309 | 0.0 | 83.41 Neigh | 0.44026 | 0.44026 | 0.44026 | 0.0 | 4.75 Comm | 0.29285 | 0.29285 | 0.29285 | 0.0 | 3.16 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.021796 | 0.021796 | 0.021796 | 0.0 | 0.24 Other | | 0.7824 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27734 ave 27734 max 27734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27734 Ave neighs/atom = 239.086 Neighbor list builds = 73 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 : 644540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644540 -232.85935 -232.85935 63.740638 -82.024693 7.7128489 265.53376 -232.85935 0 644600 -232.86093 -232.86093 -1.7350413 10.301696 1.1952515 -16.702072 -232.86093 0 644700 -232.86099 -232.86099 0.10751013 0.37045757 0.0082712648 -0.056198435 -232.86099 0 644800 -232.86099 -232.86099 0.081352374 0.23373988 0.34035548 -0.33003823 -232.86099 0 644900 -232.86099 -232.86099 -0.017002313 -0.041967744 0.0072382008 -0.016277395 -232.86099 0 644976 -232.86099 -232.86099 0.001980817 0.0041899066 0.0007418409 0.0010107034 -232.86099 0 Loop time of 6.591 on 1 procs for 436 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.859352048 -232.860986578 -232.860986578 Force two-norm initial, final = 0.62215 1.837e-05 Force max component initial, final = 0.580985 9.17018e-06 Final line search alpha, max atom move = 1 9.17018e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6907 | 5.6907 | 5.6907 | 0.0 | 86.34 Neigh | 0.26181 | 0.26181 | 0.26181 | 0.0 | 3.97 Comm | 0.10753 | 0.10753 | 0.10753 | 0.0 | 1.63 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.01 Other | | 0.5299 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27732 ave 27732 max 27732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27732 Ave neighs/atom = 239.069 Neighbor list builds = 63 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644976 -232.81922 -232.81922 46.232768 -60.28627 6.3319047 192.65267 -232.81922 0 645000 -232.81997 -232.81997 2.1894946 8.322362 0.68585435 -2.4397324 -232.81997 0 645100 -232.82007 -232.82007 0.52205443 0.38881129 1.5469485 -0.36959648 -232.82007 0 645200 -232.82007 -232.82007 -0.026305941 0.20460471 -0.25294834 -0.030574187 -232.82007 0 645300 -232.82007 -232.82007 0.21384382 0.38250089 -0.058616343 0.31764693 -232.82007 0 645400 -232.82007 -232.82007 0.00043864338 0.00044772093 0.00066309522 0.00020511399 -232.82007 0 645500 -232.82007 -232.82007 3.8267186e-07 4.7604765e-06 2.5538692e-06 -6.1663301e-06 -232.82007 0 645600 -232.82007 -232.82007 -7.5462665e-09 3.5754033e-08 -6.3716913e-08 5.3240804e-09 -232.82007 0 645646 -232.82007 -232.82007 5.8079713e-09 8.2580708e-09 7.895371e-09 1.2704721e-09 -232.82007 0 Loop time of 9.80104 on 1 procs for 670 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 = -232.819220421 -232.820068457 -232.820068457 Force two-norm initial, final = 0.451633 2.66824e-11 Force max component initial, final = 0.421607 1.80761e-11 Final line search alpha, max atom move = 1 1.80761e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5403 | 8.5403 | 8.5403 | 0.0 | 87.14 Neigh | 0.31833 | 0.31833 | 0.31833 | 0.0 | 3.25 Comm | 0.30652 | 0.30652 | 0.30652 | 0.0 | 3.13 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0013835 | 0.0013835 | 0.0013835 | 0.0 | 0.01 Other | | 0.6342 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27730 ave 27730 max 27730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27730 Ave neighs/atom = 239.052 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645646 -232.79591 -232.79591 28.978935 -33.032972 5.6120059 114.35777 -232.79591 0 645700 -232.7962 -232.7962 -6.8980172 -9.8058848 -3.4262456 -7.4619213 -232.7962 0 645800 -232.79621 -232.79621 0.34365021 0.77579956 0.35351168 -0.098360625 -232.79621 0 645900 -232.79621 -232.79621 -0.013240108 -0.18162545 0.12029379 0.021611332 -232.79621 0 646000 -232.79621 -232.79621 2.92261e-05 -0.00031737478 0.00031339911 9.1653971e-05 -232.79621 0 646100 -232.79621 -232.79621 -0.00042030367 -0.00054727723 -7.7913406e-05 -0.00063572038 -232.79621 0 646157 -232.79621 -232.79621 4.6406069e-06 0.00010437617 -6.7582863e-05 -2.2871487e-05 -232.79621 0 Loop time of 7.49933 on 1 procs for 511 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 = -232.795911206 -232.796210348 -232.796210348 Force two-norm initial, final = 0.266537 3.00283e-07 Force max component initial, final = 0.250301 2.28483e-07 Final line search alpha, max atom move = 1 2.28483e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5524 | 6.5524 | 6.5524 | 0.0 | 87.37 Neigh | 0.2261 | 0.2261 | 0.2261 | 0.0 | 3.01 Comm | 0.24549 | 0.24549 | 0.24549 | 0.0 | 3.27 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.01 Other | | 0.4741 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27708 ave 27708 max 27708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27708 Ave neighs/atom = 238.862 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646157 -232.78959 -232.78959 12.477266 -4.0971519 3.2606495 38.268301 -232.78959 0 646200 -232.78963 -232.78963 0.30150125 1.9899083 -2.2263424 1.1409379 -232.78963 0 646300 -232.78963 -232.78963 0.97471924 1.0969789 0.072442526 1.7547363 -232.78963 0 646400 -232.78963 -232.78963 0.51655655 0.25931699 1.0354523 0.25490035 -232.78963 0 646500 -232.78963 -232.78963 -0.044793772 -0.28547168 -0.50956909 0.66065946 -232.78963 0 646600 -232.78963 -232.78963 -0.0068583073 -0.0016796981 -0.012618974 -0.0062762498 -232.78963 0 646700 -232.78963 -232.78963 -8.4352698e-05 0.00053422577 -0.00057898839 -0.00020829547 -232.78963 0 646800 -232.78963 -232.78963 -1.2103479e-05 -2.4781899e-05 -3.9721947e-06 -7.5563426e-06 -232.78963 0 646895 -232.78963 -232.78963 -1.3166132e-07 -1.9550538e-07 -2.7828015e-07 7.8801577e-08 -232.78963 0 Loop time of 10.5154 on 1 procs for 738 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 = -232.78959268 -232.789632551 -232.789632551 Force two-norm initial, final = 0.0866323 9.28289e-10 Force max component initial, final = 0.0837676 6.09162e-10 Final line search alpha, max atom move = 1 6.09162e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5537 | 9.5537 | 9.5537 | 0.0 | 90.85 Neigh | 0.097367 | 0.097367 | 0.097367 | 0.0 | 0.93 Comm | 0.12492 | 0.12492 | 0.12492 | 0.0 | 1.19 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.022254 | 0.022254 | 0.022254 | 0.0 | 0.21 Other | | 0.7169 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27712 ave 27712 max 27712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27712 Ave neighs/atom = 238.897 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 : 646895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646895 -232.80037 -232.80037 -11.688745 17.019069 -4.2222072 -47.863096 -232.80037 0 646900 -232.80041 -232.80041 -15.000952 2.1240623 -22.792198 -24.334719 -232.80041 0 647000 -232.80044 -232.80044 0.39242848 -0.53700866 0.41211476 1.3021793 -232.80044 0 647100 -232.80044 -232.80044 -0.061724001 0.028424105 -0.29320185 0.079605743 -232.80044 0 647200 -232.80044 -232.80044 0.10403363 0.16929109 0.11654636 0.02626344 -232.80044 0 647300 -232.80044 -232.80044 0.052598286 0.057950277 0.086627989 0.013216591 -232.80044 0 647400 -232.80044 -232.80044 -0.0060762257 0.0098152411 -0.011131298 -0.01691262 -232.80044 0 647500 -232.80044 -232.80044 -0.0058809421 -0.0036529668 -0.02060386 0.0066140004 -232.80044 0 647600 -232.80044 -232.80044 -1.6361296e-06 -1.5926745e-05 1.6821898e-07 1.0850137e-05 -232.80044 0 647670 -232.80044 -232.80044 -1.9593937e-07 1.0663009e-05 -4.0511771e-06 -7.1996503e-06 -232.80044 0 Loop time of 11.2534 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 = -232.800369113 -232.800438276 -232.800438276 Force two-norm initial, final = 0.114648 3.03517e-08 Force max component initial, final = 0.104774 2.33404e-08 Final line search alpha, max atom move = 1 2.33404e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.029 | 10.029 | 10.029 | 0.0 | 89.12 Neigh | 0.20258 | 0.20258 | 0.20258 | 0.0 | 1.80 Comm | 0.30082 | 0.30082 | 0.30082 | 0.0 | 2.67 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0016096 | 0.0016096 | 0.0016096 | 0.0 | 0.01 Other | | 0.7195 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27715 ave 27715 max 27715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27715 Ave neighs/atom = 238.922 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 : 647670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647670 -232.82812 -232.82812 -31.100473 40.047835 -3.1930917 -130.15616 -232.82812 0 647700 -232.8285 -232.8285 -3.1554361 1.5171886 -5.6802928 -5.3032042 -232.8285 0 647800 -232.82853 -232.82853 2.0200166 1.483312 2.7140986 1.8626392 -232.82853 0 647900 -232.82853 -232.82853 -0.55183649 0.10175509 -2.3935203 0.63625577 -232.82853 0 648000 -232.82854 -232.82854 -0.052463181 0.0063809129 -0.34215534 0.17838489 -232.82854 0 648100 -232.82854 -232.82854 0.0030939623 -0.025900069 -0.015863498 0.051045454 -232.82854 0 648200 -232.82854 -232.82854 0.027610645 0.13294345 -0.013592698 -0.036518816 -232.82854 0 648300 -232.82854 -232.82854 -0.00070572137 -0.0016084258 -0.00087676511 0.00036802676 -232.82854 0 648400 -232.82854 -232.82854 0.00024216507 0.0011093726 0.0009011875 -0.0012840648 -232.82854 0 648466 -232.82854 -232.82854 -6.3135621e-07 5.3910393e-06 -6.9619088e-06 -3.2319913e-07 -232.82854 0 Loop time of 11.8147 on 1 procs for 796 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 = -232.828122674 -232.828535619 -232.828535619 Force two-norm initial, final = 0.304655 2.17959e-08 Force max component initial, final = 0.284906 1.5238e-08 Final line search alpha, max atom move = 1 1.5238e-08 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.255 | 10.255 | 10.255 | 0.0 | 86.80 Neigh | 0.53207 | 0.53207 | 0.53207 | 0.0 | 4.50 Comm | 0.34574 | 0.34574 | 0.34574 | 0.0 | 2.93 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.01 Other | | 0.6796 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27751 ave 27751 max 27751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27751 Ave neighs/atom = 239.233 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648466 -232.87266 -232.87266 -48.143801 61.836983 -6.2107316 -200.05765 -232.87266 0 648500 -232.87359 -232.87359 -11.936519 -36.56352 -12.438485 13.192449 -232.87359 0 648600 -232.87366 -232.87366 -0.72659555 -0.43652985 -1.1634069 -0.57984984 -232.87366 0 648700 -232.87366 -232.87366 0.35627351 0.34831697 0.091831489 0.62867209 -232.87366 0 648800 -232.87366 -232.87366 0.10814534 0.1923461 -0.083919104 0.21600902 -232.87366 0 648900 -232.87366 -232.87366 0.00037591942 -0.0012298568 0.009512058 -0.0071544429 -232.87366 0 649000 -232.87366 -232.87366 -0.0019253519 0.0092832553 -0.013386744 -0.0016725671 -232.87366 0 649100 -232.87366 -232.87366 0.00035767313 0.00075976437 -6.3434322e-05 0.00037668935 -232.87366 0 649200 -232.87366 -232.87366 9.315336e-06 5.6942821e-05 -5.2214833e-05 2.3218021e-05 -232.87366 0 649300 -232.87366 -232.87366 5.5079645e-09 3.2950225e-09 -4.6724786e-09 1.790135e-08 -232.87366 0 649376 -232.87366 -232.87366 -1.6405887e-08 -3.0583981e-08 1.2562316e-09 -1.9889912e-08 -232.87366 0 Loop time of 13.2542 on 1 procs for 910 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 = -232.872664213 -232.873661907 -232.873661907 Force two-norm initial, final = 0.468899 8.01201e-11 Force max component initial, final = 0.437868 6.69233e-11 Final line search alpha, max atom move = 1 6.69233e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.755 | 11.755 | 11.755 | 0.0 | 88.69 Neigh | 0.35255 | 0.35255 | 0.35255 | 0.0 | 2.66 Comm | 0.27428 | 0.27428 | 0.27428 | 0.0 | 2.07 Output | 0.020683 | 0.020683 | 0.020683 | 0.0 | 0.16 Modify | 0.022253 | 0.022253 | 0.022253 | 0.0 | 0.17 Other | | 0.8291 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27768 ave 27768 max 27768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27768 Ave neighs/atom = 239.379 Neighbor list builds = 61 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649376 -232.93339 -232.93339 -65.746738 81.648135 -7.7802362 -271.10811 -232.93339 0 649400 -232.93497 -232.93497 -16.476214 2.1720192 -28.863189 -22.737473 -232.93497 0 649500 -232.93519 -232.93519 1.0512396 4.3380196 -0.29777407 -0.8865267 -232.93519 0 649600 -232.9352 -232.9352 0.20027852 1.3957338 -0.17393249 -0.62096581 -232.9352 0 649700 -232.9352 -232.9352 0.015992254 0.58979248 -0.51952312 -0.022292596 -232.9352 0 649800 -232.9352 -232.9352 -0.0032564699 -0.10062169 -0.013880086 0.10473236 -232.9352 0 649900 -232.9352 -232.9352 -0.17583146 -0.12518853 -0.30786636 -0.094439487 -232.9352 0 650000 -232.9352 -232.9352 -0.0045355 0.026619445 -0.0062435343 -0.033982411 -232.9352 0 650100 -232.9352 -232.9352 -0.011494206 -0.0036310325 -0.019201217 -0.011650369 -232.9352 0 650200 -232.9352 -232.9352 -2.4364979e-06 -2.9814802e-06 1.1422992e-05 -1.5751006e-05 -232.9352 0 650269 -232.9352 -232.9352 2.0678922e-05 -3.8678544e-06 1.2088577e-06 6.4695762e-05 -232.9352 0 Loop time of 13.2301 on 1 procs for 893 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.933388882 -232.93520019 -232.93520019 Force two-norm initial, final = 0.633717 1.42141e-07 Force max component initial, final = 0.593276 1.41582e-07 Final line search alpha, max atom move = 1 1.41582e-07 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.579 | 11.579 | 11.579 | 0.0 | 87.52 Neigh | 0.58353 | 0.58353 | 0.58353 | 0.0 | 4.41 Comm | 0.3487 | 0.3487 | 0.3487 | 0.0 | 2.64 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.0018356 | 0.0018356 | 0.0018356 | 0.0 | 0.01 Other | | 0.7169 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27794 ave 27794 max 27794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27794 Ave neighs/atom = 239.603 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650269 -233.00929 -233.00929 -79.126044 99.723938 -7.6328841 -329.46919 -233.00929 0 650300 -233.01183 -233.01183 -13.460298 -25.62289 -3.3362256 -11.421779 -233.01183 0 650400 -233.01207 -233.01207 -2.2589916 -2.0934461 -1.9260667 -2.7574621 -233.01207 0 650500 -233.01208 -233.01208 0.0087681871 0.17904832 -0.10353986 -0.049203903 -233.01208 0 650600 -233.01208 -233.01208 0.0062646902 -0.025818771 0.004989282 0.039623559 -233.01208 0 650700 -233.01208 -233.01208 0.00011528383 -0.0017876262 0.0021107154 2.2762335e-05 -233.01208 0 650800 -233.01208 -233.01208 0.00013222646 -0.00043961475 -0.00044049035 0.0012767845 -233.01208 0 650900 -233.01208 -233.01208 8.5504866e-06 2.8417345e-05 -1.2450524e-05 9.6846381e-06 -233.01208 0 650927 -233.01208 -233.01208 -9.9408725e-08 7.2615686e-07 9.1097704e-07 -1.9353601e-06 -233.01208 0 Loop time of 9.93334 on 1 procs for 658 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 = -233.00928904 -233.012081587 -233.012081587 Force two-norm initial, final = 0.770663 5.63011e-09 Force max component initial, final = 0.72083 4.23454e-09 Final line search alpha, max atom move = 1 4.23454e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4499 | 8.4499 | 8.4499 | 0.0 | 85.07 Neigh | 0.49819 | 0.49819 | 0.49819 | 0.0 | 5.02 Comm | 0.32254 | 0.32254 | 0.32254 | 0.0 | 3.25 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0013282 | 0.0013282 | 0.0013282 | 0.0 | 0.01 Other | | 0.6611 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27800 ave 27800 max 27800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27800 Ave neighs/atom = 239.655 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650927 -233.09882 -233.09882 -90.333173 113.22548 -5.0881487 -379.13686 -233.09882 0 651000 -233.10248 -233.10248 -2.6110968 2.0614503 9.9182792 -19.81302 -233.10248 0 651100 -233.10258 -233.10258 -2.1314953 5.3040996 -4.1835066 -7.5150789 -233.10258 0 651200 -233.10259 -233.10259 0.22871014 0.17703617 0.52135324 -0.012258988 -233.10259 0 651300 -233.10259 -233.10259 -0.061798306 0.91210059 -0.35987262 -0.73762289 -233.10259 0 651400 -233.10259 -233.10259 -0.0097823144 -0.030862962 -0.028213487 0.029729505 -233.10259 0 651500 -233.10259 -233.10259 5.6534256e-06 -2.5727308e-05 4.1881701e-05 8.0588342e-07 -233.10259 0 651589 -233.10259 -233.10259 4.658933e-07 1.7801525e-09 8.6747703e-07 5.2842271e-07 -233.10259 0 Loop time of 10.1394 on 1 procs for 662 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 = -233.098817926 -233.102586824 -233.102586824 Force two-norm initial, final = 0.885973 2.84701e-09 Force max component initial, final = 0.82927 1.89696e-09 Final line search alpha, max atom move = 1 1.89696e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4254 | 8.4254 | 8.4254 | 0.0 | 83.10 Neigh | 0.83395 | 0.83395 | 0.83395 | 0.0 | 8.22 Comm | 0.26848 | 0.26848 | 0.26848 | 0.0 | 2.65 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.042099 | 0.042099 | 0.042099 | 0.0 | 0.42 Other | | 0.5692 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27660 ave 27660 max 27660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27660 Ave neighs/atom = 238.448 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651589 -233.19937 -233.19937 -99.277779 121.71023 -5.7335793 -413.80999 -233.19937 0 651600 -233.20309 -233.20309 -28.207318 28.21169 -27.425793 -85.407852 -233.20309 0 651700 -233.20401 -233.20401 0.14365991 0.42305415 0.14785582 -0.13993025 -233.20401 0 651800 -233.20402 -233.20402 -0.59658863 -1.2910516 -0.32910707 -0.16960725 -233.20402 0 651900 -233.20402 -233.20402 -0.067261165 -0.033892092 -0.097059958 -0.070831445 -233.20402 0 652000 -233.20402 -233.20402 -0.02107885 -0.053226347 -0.067841566 0.057831362 -233.20402 0 652100 -233.20402 -233.20402 -0.031040935 0.0025437701 0.0012818329 -0.096948408 -233.20402 0 652200 -233.20402 -233.20402 -0.039917119 -0.014817382 -0.053443785 -0.051490189 -233.20402 0 652300 -233.20402 -233.20402 -0.0032747327 -0.0046009548 -0.0022130378 -0.0030102055 -233.20402 0 652373 -233.20402 -233.20402 0.0064931323 0.00014668998 0.01076889 0.0085638167 -233.20402 0 Loop time of 11.4344 on 1 procs for 784 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 = -233.199368896 -233.204019983 -233.204019983 Force two-norm initial, final = 0.966305 3.02776e-05 Force max component initial, final = 0.904835 2.35416e-05 Final line search alpha, max atom move = 1 2.35416e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.028 | 10.028 | 10.028 | 0.0 | 87.70 Neigh | 0.3661 | 0.3661 | 0.3661 | 0.0 | 3.20 Comm | 0.32624 | 0.32624 | 0.32624 | 0.0 | 2.85 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.022057 | 0.022057 | 0.022057 | 0.0 | 0.19 Other | | 0.6915 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27687 ave 27687 max 27687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27687 Ave neighs/atom = 238.681 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 : 652373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652373 -233.30717 -233.30717 -106.6029 119.8621 -3.0176269 -436.65319 -233.30717 0 652400 -233.31192 -233.31192 4.0084686 -4.7827944 7.7446954 9.063505 -233.31192 0 652500 -233.31239 -233.31239 -1.3266762 -2.8706327 1.5725377 -2.6819335 -233.31239 0 652600 -233.3124 -233.3124 -0.086566459 0.51464739 -0.92508973 0.15074296 -233.3124 0 652700 -233.3124 -233.3124 0.78064785 1.5010068 0.69427229 0.1466645 -233.3124 0 652800 -233.3124 -233.3124 -0.10977459 -0.068093794 -0.11185975 -0.14937023 -233.3124 0 652900 -233.3124 -233.3124 -0.021579536 -0.030217423 -0.004636492 -0.029884694 -233.3124 0 652946 -233.3124 -233.3124 -0.0049191381 -0.011112293 -0.022826116 0.019180994 -233.3124 0 Loop time of 8.80602 on 1 procs for 573 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.30716617 -233.312399331 -233.312399331 Force two-norm initial, final = 1.01453 8.94077e-05 Force max component initial, final = 0.954474 4.98831e-05 Final line search alpha, max atom move = 1 4.98831e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3372 | 7.3372 | 7.3372 | 0.0 | 83.32 Neigh | 0.66091 | 0.66091 | 0.66091 | 0.0 | 7.51 Comm | 0.27215 | 0.27215 | 0.27215 | 0.0 | 3.09 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.017802 | 0.017802 | 0.017802 | 0.0 | 0.20 Other | | 0.5177 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27675 ave 27675 max 27675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27675 Ave neighs/atom = 238.578 Neighbor list builds = 104 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 : 652946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652946 -233.41691 -233.41691 -110.25714 107.48126 4.8417435 -443.09444 -233.41691 0 653000 -233.42212 -233.42212 22.527746 12.359627 48.973754 6.249857 -233.42212 0 653100 -233.42225 -233.42225 1.1923522 2.2278764 -0.91668965 2.2658697 -233.42225 0 653200 -233.42229 -233.42229 0.6699469 0.15382656 1.0365752 0.81943891 -233.42229 0 653300 -233.42229 -233.42229 -0.57270407 -0.34812543 -0.68947544 -0.68051135 -233.42229 0 653400 -233.42229 -233.42229 0.00016650859 0.0047731375 -0.0023986084 -0.0018750034 -233.42229 0 653500 -233.42229 -233.42229 1.5397712e-05 0.0020446184 -0.0012490115 -0.00074941371 -233.42229 0 653600 -233.42229 -233.42229 -5.7154863e-05 -0.00011256159 0.00011403337 -0.00017293636 -233.42229 0 653700 -233.42229 -233.42229 3.0669864e-06 -8.7623932e-06 -9.7893383e-06 2.7752691e-05 -233.42229 0 653800 -233.42229 -233.42229 -2.7332093e-09 -3.4897032e-09 1.2532571e-10 -4.8352504e-09 -233.42229 0 653841 -233.42229 -233.42229 7.4335345e-09 -2.8033521e-09 1.4425223e-08 1.0678732e-08 -233.42229 0 Loop time of 13.7651 on 1 procs for 895 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 = -233.416910795 -233.422290692 -233.422290692 Force two-norm initial, final = 1.02139 4.00258e-11 Force max component initial, final = 0.968233 3.15134e-11 Final line search alpha, max atom move = 1 3.15134e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.448 | 11.448 | 11.448 | 0.0 | 83.17 Neigh | 1.1111 | 1.1111 | 1.1111 | 0.0 | 8.07 Comm | 0.32377 | 0.32377 | 0.32377 | 0.0 | 2.35 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.0018334 | 0.0018334 | 0.0018334 | 0.0 | 0.01 Other | | 0.8798 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 Neighbor list builds = 178 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653841 -233.52203 -233.52203 -100.75731 91.47935 16.128659 -409.87994 -233.52203 0 653900 -233.52671 -233.52671 5.1528327 0.44587422 15.283346 -0.27072182 -233.52671 0 654000 -233.52683 -233.52683 0.23800761 3.6643649 -0.48100297 -2.4693391 -233.52683 0 654100 -233.52684 -233.52684 -0.40424777 -0.49162796 0.10657831 -0.82769366 -233.52684 0 654200 -233.52684 -233.52684 -0.0036799087 0.00052852664 -0.0045618424 -0.0070064104 -233.52684 0 654300 -233.52684 -233.52684 -0.00070046798 -0.0010392952 -0.00042064969 -0.00064145907 -233.52684 0 654400 -233.52684 -233.52684 -3.1379603e-05 5.492353e-06 9.2965199e-05 -0.00019259636 -233.52684 0 654500 -233.52684 -233.52684 -7.082015e-07 5.5418857e-06 2.2866422e-06 -9.9531324e-06 -233.52684 0 654600 -233.52684 -233.52684 3.9001251e-10 -7.8927019e-08 -1.182217e-07 1.9831875e-07 -233.52684 0 654625 -233.52684 -233.52684 -4.277209e-09 3.6495612e-09 2.3452589e-08 -3.9933778e-08 -233.52684 0 Loop time of 11.8908 on 1 procs for 784 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 = -233.522029047 -233.526838939 -233.526838939 Force two-norm initial, final = 0.942376 1.26251e-10 Force max component initial, final = 0.895359 8.72472e-11 Final line search alpha, max atom move = 1 8.72472e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9637 | 9.9637 | 9.9637 | 0.0 | 83.79 Neigh | 0.72496 | 0.72496 | 0.72496 | 0.0 | 6.10 Comm | 0.39194 | 0.39194 | 0.39194 | 0.0 | 3.30 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.0015948 | 0.0015948 | 0.0015948 | 0.0 | 0.01 Other | | 0.8083 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 Neighbor list builds = 119 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654625 -233.61458 -233.61458 -85.975423 60.637246 32.13124 -350.69476 -233.61458 0 654700 -233.61808 -233.61808 -12.313742 2.3743634 -19.127339 -20.188249 -233.61808 0 654800 -233.61819 -233.61819 -0.5578173 -0.3137963 -0.22476268 -1.1348929 -233.61819 0 654900 -233.61819 -233.61819 -0.097312722 -0.16829104 -0.095604236 -0.028042892 -233.61819 0 655000 -233.61819 -233.61819 0.015777539 0.023496016 0.057724055 -0.033887455 -233.61819 0 655100 -233.61819 -233.61819 -0.0030784099 0.00060089893 -0.015804755 0.0059686259 -233.61819 0 655200 -233.61819 -233.61819 -0.0056232315 -0.0037452693 -0.0070609234 -0.0060635019 -233.61819 0 655300 -233.61819 -233.61819 -0.008564015 0.018873039 -0.019272868 -0.025292215 -233.61819 0 655400 -233.61819 -233.61819 0.0008772396 -0.0033320036 0.0006716052 0.0052921172 -233.61819 0 655500 -233.61819 -233.61819 2.4530006e-06 -1.7673928e-06 8.5197074e-06 6.0668698e-07 -233.61819 0 655600 -233.61819 -233.61819 4.507052e-08 -6.1530631e-07 5.5089545e-07 1.9962242e-07 -233.61819 0 655700 -233.61819 -233.61819 -4.8166374e-09 -7.5607913e-09 -2.9774879e-09 -3.9116331e-09 -233.61819 0 655786 -233.61819 -233.61819 -3.7599622e-09 -6.0657584e-09 5.5834208e-11 -5.2699624e-09 -233.61819 0 Loop time of 17.2321 on 1 procs for 1161 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 = -233.6145815 -233.618190175 -233.618190175 Force two-norm initial, final = 0.802125 1.76184e-11 Force max component initial, final = 0.765845 1.32409e-11 Final line search alpha, max atom move = 1 1.32409e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.143 | 15.143 | 15.143 | 0.0 | 87.87 Neigh | 0.71731 | 0.71731 | 0.71731 | 0.0 | 4.16 Comm | 0.36139 | 0.36139 | 0.36139 | 0.0 | 2.10 Output | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.01 Modify | 0.023279 | 0.023279 | 0.023279 | 0.0 | 0.14 Other | | 0.9863 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27658 ave 27658 max 27658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27658 Ave neighs/atom = 238.431 Neighbor list builds = 125 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 : 655786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655786 -233.6861 -233.6861 -67.07584 20.815616 48.75687 -270.80001 -233.6861 0 655800 -233.68776 -233.68776 2.9822981 6.5609322 -22.965849 25.351811 -233.68776 0 655900 -233.68816 -233.68816 5.8265144 6.3454763 -10.13694 21.271007 -233.68816 0 656000 -233.68823 -233.68823 5.7243325 5.2004338 3.7805979 8.1919659 -233.68823 0 656100 -233.68824 -233.68824 0.65605722 -1.4410534 2.2888628 1.1203623 -233.68824 0 656200 -233.68824 -233.68824 -0.018300349 -0.022812448 -0.064898838 0.03281024 -233.68824 0 656300 -233.68824 -233.68824 -0.11666598 -0.19539782 0.038308585 -0.19290872 -233.68824 0 656400 -233.68824 -233.68824 -0.09370688 0.0060948176 -0.17421247 -0.11300298 -233.68824 0 656500 -233.68824 -233.68824 0.060507129 -0.27979273 0.31787984 0.14343428 -233.68824 0 656600 -233.68824 -233.68824 -0.0010224591 -0.011303581 0.00571086 0.0025253439 -233.68824 0 656700 -233.68824 -233.68824 -0.00015055636 -3.7772425e-05 -0.00076471457 0.00035081792 -233.68824 0 656800 -233.68824 -233.68824 -1.6723912e-07 -4.3942573e-08 -4.7774916e-07 1.9974384e-08 -233.68824 0 656900 -233.68824 -233.68824 1.9794399e-08 3.3196096e-08 -1.5876505e-09 2.777475e-08 -233.68824 0 657000 -233.68824 -233.68824 1.6430253e-08 1.0147748e-08 3.1302393e-08 7.8406188e-09 -233.68824 0 657100 -233.68824 -233.68824 5.2062129e-10 3.9961163e-10 -7.8238296e-11 1.2404905e-09 -233.68824 0 657113 -233.68824 -233.68824 -1.2275511e-09 -2.3625807e-09 -2.4390435e-09 1.1189709e-09 -233.68824 0 Loop time of 20.7557 on 1 procs for 1327 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 = -233.686096752 -233.688242682 -233.688242682 Force two-norm initial, final = 0.619239 9.15782e-12 Force max component initial, final = 0.591228 5.3239e-12 Final line search alpha, max atom move = 1 5.3239e-12 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.768 | 16.768 | 16.768 | 0.0 | 80.79 Neigh | 1.8903 | 1.8903 | 1.8903 | 0.0 | 9.11 Comm | 0.70659 | 0.70659 | 0.70659 | 0.0 | 3.40 Output | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.00 Modify | 0.0027261 | 0.0027261 | 0.0027261 | 0.0 | 0.01 Other | | 1.387 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27674 ave 27674 max 27674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27674 Ave neighs/atom = 238.569 Neighbor list builds = 316 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 : 657113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657113 -233.72976 -233.72976 -37.743819 -24.065076 67.736207 -156.90259 -233.72976 0 657200 -233.73054 -233.73054 -1.3654419 -0.52188356 -3.6512881 0.07684603 -233.73054 0 657300 -233.73055 -233.73055 -0.63255421 -2.0136675 -0.86859778 0.9846027 -233.73055 0 657400 -233.73055 -233.73055 0.97623806 0.26458188 1.144896 1.5192362 -233.73055 0 657500 -233.73055 -233.73055 -0.38250226 -0.44568406 -0.41414436 -0.28767837 -233.73055 0 657600 -233.73055 -233.73055 0.0053359318 0.0025757328 0.0095437921 0.0038882705 -233.73055 0 657700 -233.73055 -233.73055 0.0016193727 0.00080144066 -4.8945421e-05 0.0041056229 -233.73055 0 657739 -233.73055 -233.73055 -0.0033767945 0.00081884215 -0.0044113468 -0.0065378789 -233.73055 0 Loop time of 9.20265 on 1 procs for 626 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 = -233.729764851 -233.730552622 -233.730552622 Force two-norm initial, final = 0.386824 1.7538e-05 Force max component initial, final = 0.342498 1.42725e-05 Final line search alpha, max atom move = 1 1.42725e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1198 | 8.1198 | 8.1198 | 0.0 | 88.23 Neigh | 0.29973 | 0.29973 | 0.29973 | 0.0 | 3.26 Comm | 0.15845 | 0.15845 | 0.15845 | 0.0 | 1.72 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0013182 | 0.0013182 | 0.0013182 | 0.0 | 0.01 Other | | 0.6231 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27659 ave 27659 max 27659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27659 Ave neighs/atom = 238.44 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 : 657739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657739 -233.74214 -233.74214 -13.900853 -75.326166 79.702064 -46.078458 -233.74214 0 657800 -233.74225 -233.74225 -1.3786932 -7.3096978 -2.2764172 5.4500354 -233.74225 0 657900 -233.74225 -233.74225 -0.14424991 -0.70721451 0.11501156 0.15945321 -233.74225 0 658000 -233.74225 -233.74225 0.020135406 -0.49635755 0.014318912 0.54244485 -233.74225 0 658100 -233.74225 -233.74225 0.13894033 0.12376112 0.22739677 0.065663091 -233.74225 0 658200 -233.74225 -233.74225 -0.019406946 0.023723874 -0.101845 0.01990029 -233.74225 0 658300 -233.74225 -233.74225 -0.0028286354 -0.0090000963 0.0070604189 -0.0065462288 -233.74225 0 658400 -233.74225 -233.74225 -0.0018337433 -0.0073911645 -0.0010394847 0.0029294193 -233.74225 0 658500 -233.74225 -233.74225 -8.3021464e-06 3.5457712e-05 4.814357e-05 -0.00010850772 -233.74225 0 658560 -233.74225 -233.74225 -5.505286e-07 -6.9619742e-07 -2.8284683e-07 -6.7254155e-07 -233.74225 0 Loop time of 11.8405 on 1 procs for 821 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 = -233.74213874 -233.742250364 -233.742250364 Force two-norm initial, final = 0.261326 3.36143e-09 Force max component initial, final = 0.173962 1.5197e-09 Final line search alpha, max atom move = 1 1.5197e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.741 | 10.741 | 10.741 | 0.0 | 90.71 Neigh | 0.083001 | 0.083001 | 0.083001 | 0.0 | 0.70 Comm | 0.26593 | 0.26593 | 0.26593 | 0.0 | 2.25 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 0.01 Other | | 0.7487 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27643 ave 27643 max 27643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27643 Ave neighs/atom = 238.302 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 : 658560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658560 -233.72445 -233.72445 19.621725 -114.25368 95.642225 77.476634 -233.72445 0 658600 -233.72466 -233.72466 -0.50737311 1.0455433 -0.50522342 -2.0624392 -233.72466 0 658700 -233.72467 -233.72467 -0.02868676 0.29948072 -0.1883268 -0.1972142 -233.72467 0 658800 -233.72467 -233.72467 -0.31633952 -0.081091198 -0.71856154 -0.14936582 -233.72467 0 658900 -233.72467 -233.72467 -0.086911869 -0.18241213 0.026967993 -0.10529147 -233.72467 0 659000 -233.72467 -233.72467 -0.0016186556 -0.0050524714 0.00534795 -0.0051514453 -233.72467 0 659100 -233.72467 -233.72467 -0.0010770127 -0.003760085 0.0044250113 -0.0038959644 -233.72467 0 659200 -233.72467 -233.72467 -0.00032831738 0.0010991378 -0.0013163788 -0.00076771112 -233.72467 0 659300 -233.72467 -233.72467 -0.002274671 -0.0025574602 -0.0020458456 -0.0022207071 -233.72467 0 659400 -233.72467 -233.72467 -4.9642876e-08 -2.9922809e-08 -3.5557427e-08 -8.3448392e-08 -233.72467 0 659500 -233.72467 -233.72467 -3.9722165e-09 -1.5370785e-09 -1.1776628e-08 1.3970573e-09 -233.72467 0 659526 -233.72467 -233.72467 -1.1227009e-09 4.5251599e-10 -3.3811712e-09 -4.3944749e-10 -233.72467 0 Loop time of 13.9228 on 1 procs for 966 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 = -233.724446129 -233.72467338 -233.72467338 Force two-norm initial, final = 0.368935 7.82209e-12 Force max component initial, final = 0.249368 7.37876e-12 Final line search alpha, max atom move = 1 7.37876e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.388 | 12.388 | 12.388 | 0.0 | 88.98 Neigh | 0.2135 | 0.2135 | 0.2135 | 0.0 | 1.53 Comm | 0.31713 | 0.31713 | 0.31713 | 0.0 | 2.28 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0022762 | 0.0022762 | 0.0022762 | 0.0 | 0.02 Other | | 1.001 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27612 ave 27612 max 27612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27612 Ave neighs/atom = 238.034 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659526 -233.6821 -233.6821 43.515655 -143.09058 101.85804 171.7795 -233.6821 0 659600 -233.68298 -233.68298 -1.1261278 2.3174998 -0.89234138 -4.8035417 -233.68298 0 659700 -233.68299 -233.68299 0.1980491 -0.11485443 0.46648376 0.24251799 -233.68299 0 659800 -233.68299 -233.68299 -0.41029867 -0.62210029 -0.51822325 -0.090572468 -233.68299 0 659900 -233.68299 -233.68299 -0.0044609365 0.030588716 0.053021996 -0.096993521 -233.68299 0 660000 -233.68299 -233.68299 -5.7892398e-05 -4.2572242e-05 -5.988785e-06 -0.00012511617 -233.68299 0 660100 -233.68299 -233.68299 -6.4247332e-06 2.8145449e-05 -4.7792275e-05 3.726259e-07 -233.68299 0 660200 -233.68299 -233.68299 -2.500814e-06 -2.6280863e-06 -1.908478e-06 -2.9658778e-06 -233.68299 0 660300 -233.68299 -233.68299 -1.0747089e-09 7.4884966e-09 -8.3006176e-09 -2.4120058e-09 -233.68299 0 660313 -233.68299 -233.68299 5.5594442e-09 2.0226583e-09 8.3873627e-09 6.2683116e-09 -233.68299 0 Loop time of 11.6494 on 1 procs for 787 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 = -233.68210147 -233.682989757 -233.682989757 Force two-norm initial, final = 0.543954 2.52392e-11 Force max component initial, final = 0.374941 1.83056e-11 Final line search alpha, max atom move = 1 1.83056e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.353 | 10.353 | 10.353 | 0.0 | 88.87 Neigh | 0.359 | 0.359 | 0.359 | 0.0 | 3.08 Comm | 0.18535 | 0.18535 | 0.18535 | 0.0 | 1.59 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0016592 | 0.0016592 | 0.0016592 | 0.0 | 0.01 Other | | 0.7502 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27612 ave 27612 max 27612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27612 Ave neighs/atom = 238.034 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 : 660313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660313 -233.62286 -233.62286 59.755862 -164.05919 102.55033 240.77645 -233.62286 0 660400 -233.62447 -233.62447 -5.0325802 0.46312816 -13.922231 -1.6386373 -233.62447 0 660500 -233.6245 -233.6245 -1.0818253 -3.0601763 0.35347562 -0.53877517 -233.6245 0 660600 -233.6245 -233.6245 0.19072517 0.12279763 -0.19442794 0.64380583 -233.6245 0 660700 -233.6245 -233.6245 0.011548675 0.055388128 0.036814516 -0.057556617 -233.6245 0 660800 -233.6245 -233.6245 0.0080351299 -0.062247281 0.014437477 0.071915193 -233.6245 0 660853 -233.6245 -233.6245 -0.012489694 -0.03517283 -0.013978255 0.011682001 -233.6245 0 Loop time of 8.39421 on 1 procs for 540 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 = -233.622856395 -233.624502781 -233.624502781 Force two-norm initial, final = 0.686163 0.000116094 Force max component initial, final = 0.525597 7.68139e-05 Final line search alpha, max atom move = 1 7.68139e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8643 | 6.8643 | 6.8643 | 0.0 | 81.77 Neigh | 0.76115 | 0.76115 | 0.76115 | 0.0 | 9.07 Comm | 0.19676 | 0.19676 | 0.19676 | 0.0 | 2.34 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0012932 | 0.0012932 | 0.0012932 | 0.0 | 0.02 Other | | 0.5706 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27621 ave 27621 max 27621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27621 Ave neighs/atom = 238.112 Neighbor list builds = 132 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 : 660853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660853 -233.555 -233.555 68.113357 -172.12665 98.201673 278.26505 -233.555 0 660900 -233.55704 -233.55704 3.1094518 4.6277305 0.20166202 4.4989628 -233.55704 0 661000 -233.55712 -233.55712 0.85068907 -1.2170438 2.2353396 1.5337714 -233.55712 0 661100 -233.55712 -233.55712 0.083715114 -0.14087741 0.23324751 0.15877525 -233.55712 0 661200 -233.55712 -233.55712 0.19557206 0.26535003 0.60180575 -0.28043961 -233.55712 0 661300 -233.55712 -233.55712 -0.094111228 -0.012671116 -0.053494644 -0.21616792 -233.55712 0 661400 -233.55712 -233.55712 -0.00021612402 -0.00039010232 -0.00034046374 8.2194015e-05 -233.55712 0 661500 -233.55712 -233.55712 -1.2059058e-05 1.196699e-05 5.6416477e-05 -0.00010456064 -233.55712 0 661600 -233.55712 -233.55712 1.4764116e-05 1.4187236e-05 1.4734883e-05 1.5370228e-05 -233.55712 0 661648 -233.55712 -233.55712 -2.4290468e-08 -3.0499251e-08 -5.8102447e-08 1.5730296e-08 -233.55712 0 Loop time of 11.8112 on 1 procs for 795 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 = -233.55499539 -233.55712338 -233.55712338 Force two-norm initial, final = 0.760094 1.47649e-10 Force max component initial, final = 0.607524 1.26854e-10 Final line search alpha, max atom move = 1 1.26854e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.131 | 10.131 | 10.131 | 0.0 | 85.77 Neigh | 0.57085 | 0.57085 | 0.57085 | 0.0 | 4.83 Comm | 0.36771 | 0.36771 | 0.36771 | 0.0 | 3.11 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.042489 | 0.042489 | 0.042489 | 0.0 | 0.36 Other | | 0.6989 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27621 ave 27621 max 27621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27621 Ave neighs/atom = 238.112 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 : 661648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661648 -233.48601 -233.48601 72.193398 -163.7516 92.719294 287.6125 -233.48601 0 661700 -233.4881 -233.4881 0.34722109 -11.420205 6.1460601 6.3158081 -233.4881 0 661800 -233.48822 -233.48822 -0.14092849 0.16061967 -0.18051645 -0.40288869 -233.48822 0 661900 -233.48822 -233.48822 0.021389505 0.1244971 -0.15822585 0.097897265 -233.48822 0 662000 -233.48822 -233.48822 0.010336741 -0.038147378 0.053660187 0.015497414 -233.48822 0 662100 -233.48822 -233.48822 0.031494851 0.0506996 0.090620367 -0.046835415 -233.48822 0 662200 -233.48822 -233.48822 -0.010161945 -0.050814605 -0.011833823 0.032162594 -233.48822 0 662300 -233.48822 -233.48822 1.9702048e-05 0.0026268231 7.2785833e-05 -0.0026405028 -233.48822 0 662400 -233.48822 -233.48822 0.017629134 0.030963044 0.028397334 -0.0064729754 -233.48822 0 662464 -233.48822 -233.48822 -2.7205002e-05 -0.00016031642 0.00017805497 -9.9353562e-05 -233.48822 0 Loop time of 12.1615 on 1 procs for 816 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 = -233.486007943 -233.488221979 -233.488221979 Force two-norm initial, final = 0.765436 6.47471e-07 Force max component initial, final = 0.628043 3.88824e-07 Final line search alpha, max atom move = 1 3.88824e-07 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.348 | 10.348 | 10.348 | 0.0 | 85.09 Neigh | 0.61 | 0.61 | 0.61 | 0.0 | 5.02 Comm | 0.30726 | 0.30726 | 0.30726 | 0.0 | 2.53 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.0016954 | 0.0016954 | 0.0016954 | 0.0 | 0.01 Other | | 0.8946 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27760 ave 27760 max 27760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27760 Ave neighs/atom = 239.31 Neighbor list builds = 114 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 : 662464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662464 -233.4219 -233.4219 66.223206 -150.58087 77.556082 271.6944 -233.4219 0 662500 -233.42369 -233.42369 6.379648 12.713588 2.8545244 3.5708313 -233.42369 0 662600 -233.42382 -233.42382 1.1354722 1.2783018 -2.0331005 4.1612154 -233.42382 0 662700 -233.42383 -233.42383 0.075775923 0.32177271 -0.25556563 0.16112069 -233.42383 0 662800 -233.42383 -233.42383 -0.0087410053 -0.0053548488 -0.060582907 0.03971474 -233.42383 0 662900 -233.42383 -233.42383 0.0038774187 0.015911508 0.0010037538 -0.0052830059 -233.42383 0 663000 -233.42383 -233.42383 -0.0018289078 -0.0022434949 -0.0015097092 -0.0017335193 -233.42383 0 663100 -233.42383 -233.42383 5.9917592e-05 0.00011714271 -7.3593622e-05 0.00013620369 -233.42383 0 663200 -233.42383 -233.42383 -5.3330972e-08 -4.2794716e-07 2.6831111e-07 -3.5687525e-10 -233.42383 0 663300 -233.42383 -233.42383 -1.6803759e-08 -3.1650718e-08 -1.7710585e-08 -1.0499747e-09 -233.42383 0 663400 -233.42383 -233.42383 6.0911896e-09 9.6363432e-09 1.5734714e-08 -7.0974882e-09 -233.42383 0 663413 -233.42383 -233.42383 -1.4108715e-09 4.3088078e-10 -1.3876719e-09 -3.2758233e-09 -233.42383 0 Loop time of 14.1965 on 1 procs for 949 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 = -233.421896354 -233.423826176 -233.423826176 Force two-norm initial, final = 0.713234 1.02231e-11 Force max component initial, final = 0.593397 7.15389e-12 Final line search alpha, max atom move = 1 7.15389e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.31 | 12.31 | 12.31 | 0.0 | 86.71 Neigh | 0.52197 | 0.52197 | 0.52197 | 0.0 | 3.68 Comm | 0.3821 | 0.3821 | 0.3821 | 0.0 | 2.69 Output | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.00 Modify | 0.023224 | 0.023224 | 0.023224 | 0.0 | 0.16 Other | | 0.9584 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27769 ave 27769 max 27769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27769 Ave neighs/atom = 239.388 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 : 663413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663413 -233.36684 -233.36684 58.092535 -122.34426 64.901995 231.71987 -233.36684 0 663500 -233.36826 -233.36826 3.6760247 7.1204696 1.6637285 2.2438758 -233.36826 0 663600 -233.36828 -233.36828 -2.4183372 -2.7075285 -1.5457052 -3.0017778 -233.36828 0 663700 -233.36828 -233.36828 0.17412349 0.31572019 0.34234508 -0.13569479 -233.36828 0 663800 -233.36828 -233.36828 -0.075172342 -0.44604399 -0.10290953 0.3234365 -233.36828 0 663900 -233.36828 -233.36828 -0.0098385876 0.019791074 -0.061096737 0.0117899 -233.36828 0 664000 -233.36828 -233.36828 -0.014308678 -0.007998656 -0.015226131 -0.019701246 -233.36828 0 664100 -233.36828 -233.36828 -0.00031152367 -0.001030124 0.00023794634 -0.00014239332 -233.36828 0 664200 -233.36828 -233.36828 -5.2874353e-06 -2.8357664e-06 -8.276604e-06 -4.7499356e-06 -233.36828 0 664288 -233.36828 -233.36828 -1.9169935e-08 8.6216303e-09 4.7104865e-08 -1.132363e-07 -233.36828 0 Loop time of 12.8192 on 1 procs for 875 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 = -233.366843406 -233.368280174 -233.368280174 Force two-norm initial, final = 0.601988 2.69122e-10 Force max component initial, final = 0.506182 2.47342e-10 Final line search alpha, max atom move = 1 2.47342e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.337 | 11.337 | 11.337 | 0.0 | 88.44 Neigh | 0.43785 | 0.43785 | 0.43785 | 0.0 | 3.42 Comm | 0.28689 | 0.28689 | 0.28689 | 0.0 | 2.24 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0018153 | 0.0018153 | 0.0018153 | 0.0 | 0.01 Other | | 0.7549 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27788 ave 27788 max 27788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27788 Ave neighs/atom = 239.552 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 : 664288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664288 -233.32386 -233.32386 46.402737 -91.466079 49.539083 181.13521 -233.32386 0 664300 -233.32455 -233.32455 -6.7047032 -9.7535006 -5.4079372 -4.9526718 -233.32455 0 664400 -233.32472 -233.32472 -0.94901389 -4.2706995 -6.7866052 8.210263 -233.32472 0 664500 -233.32473 -233.32473 0.29607116 0.38328376 0.16987549 0.33505422 -233.32473 0 664600 -233.32473 -233.32473 0.016094383 0.048865374 -0.021388138 0.020805912 -233.32473 0 664700 -233.32473 -233.32473 0.075163117 0.06918895 0.063612831 0.09268757 -233.32473 0 664800 -233.32473 -233.32473 -0.0010107892 -0.0069019094 0.0032252194 0.0006443223 -233.32473 0 664900 -233.32473 -233.32473 -0.0035086899 -0.000586631 -0.0055179718 -0.004421467 -233.32473 0 665000 -233.32473 -233.32473 -0.0032532131 0.032534801 -0.0021842841 -0.040110156 -233.32473 0 665100 -233.32473 -233.32473 -0.00011914907 -0.00025199873 -0.00025843025 0.00015298177 -233.32473 0 665200 -233.32473 -233.32473 -1.9198558e-07 -1.5568076e-07 -2.2189159e-07 -1.9838438e-07 -233.32473 0 665284 -233.32473 -233.32473 1.0757169e-08 -5.3485675e-08 5.7913834e-08 2.7843348e-08 -233.32473 0 Loop time of 14.5066 on 1 procs for 996 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 = -233.323856747 -233.324728724 -233.324728724 Force two-norm initial, final = 0.466076 1.9211e-10 Force max component initial, final = 0.395748 1.26539e-10 Final line search alpha, max atom move = 1 1.26539e-10 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.672 | 12.672 | 12.672 | 0.0 | 87.35 Neigh | 0.35245 | 0.35245 | 0.35245 | 0.0 | 2.43 Comm | 0.47896 | 0.47896 | 0.47896 | 0.0 | 3.30 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.00 Modify | 0.0020564 | 0.0020564 | 0.0020564 | 0.0 | 0.01 Other | | 1.001 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27832 ave 27832 max 27832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27832 Ave neighs/atom = 239.931 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 : 665284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665284 -233.29498 -233.29498 29.587683 -62.668358 30.583739 120.84767 -233.29498 0 665300 -233.29532 -233.29532 -1.6395658 0.40221431 -14.930151 9.6092391 -233.29532 0 665400 -233.29538 -233.29538 -0.40792827 -0.56492647 -0.23451932 -0.42433903 -233.29538 0 665500 -233.29538 -233.29538 0.15844874 0.090897356 0.39139879 -0.0069499332 -233.29538 0 665600 -233.29538 -233.29538 -0.0063361298 -0.41456098 -0.073110733 0.46866332 -233.29538 0 665700 -233.29538 -233.29538 0.055750555 -0.00064446884 0.077971469 0.089924666 -233.29538 0 665800 -233.29538 -233.29538 0.098171691 0.22530688 -0.085255327 0.15446352 -233.29538 0 665900 -233.29538 -233.29538 0.027471647 0.08281611 -0.027620878 0.02721971 -233.29538 0 666000 -233.29538 -233.29538 0.00086176902 0.0008265625 0.00089341801 0.00086532655 -233.29538 0 666100 -233.29538 -233.29538 2.2759616e-05 3.1576048e-06 4.4068194e-05 2.1053051e-05 -233.29538 0 666200 -233.29538 -233.29538 4.2965245e-09 -8.4533057e-09 5.4108553e-09 1.5932024e-08 -233.29538 0 666218 -233.29538 -233.29538 6.3055803e-09 5.4302388e-09 1.8158598e-08 -4.6720959e-09 -233.29538 0 Loop time of 13.5153 on 1 procs for 934 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 = -233.294982794 -233.295378445 -233.295378445 Force two-norm initial, final = 0.311432 5.86692e-11 Force max component initial, final = 0.264065 3.96801e-11 Final line search alpha, max atom move = 1 3.96801e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.908 | 11.908 | 11.908 | 0.0 | 88.11 Neigh | 0.30514 | 0.30514 | 0.30514 | 0.0 | 2.26 Comm | 0.2721 | 0.2721 | 0.2721 | 0.0 | 2.01 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0018952 | 0.0018952 | 0.0018952 | 0.0 | 0.01 Other | | 1.027 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27850 ave 27850 max 27850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27850 Ave neighs/atom = 240.086 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 : 666218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666218 -233.28156 -233.28156 10.272242 -31.6914 11.860843 50.647284 -233.28156 0 666300 -233.28165 -233.28165 0.61793311 -3.9034321 0.2399777 5.5172537 -233.28165 0 666400 -233.28165 -233.28165 -0.15083318 -0.064957388 -0.11521575 -0.27232641 -233.28165 0 666500 -233.28165 -233.28165 0.14635591 0.11164989 0.030213572 0.29720428 -233.28165 0 666600 -233.28165 -233.28165 0.00042353367 0.003024926 -0.0059498472 0.0041955222 -233.28165 0 666700 -233.28165 -233.28165 -0.00099776859 -0.00023633565 -0.0017103404 -0.0010466297 -233.28165 0 666800 -233.28165 -233.28165 -2.7884797e-05 -2.7526192e-05 -3.8643339e-05 -1.7484861e-05 -233.28165 0 666900 -233.28165 -233.28165 5.8290811e-08 -9.8261266e-08 -1.9557148e-08 2.9269085e-07 -233.28165 0 667000 -233.28165 -233.28165 5.4370736e-09 3.3013785e-08 -4.621597e-09 -1.2080967e-08 -233.28165 0 667100 -233.28165 -233.28165 1.3673782e-09 1.8483749e-09 9.8332233e-10 1.2704372e-09 -233.28165 0 667115 -233.28165 -233.28165 2.7985252e-09 4.5004667e-09 -9.175583e-10 4.8126672e-09 -233.28165 0 Loop time of 12.8546 on 1 procs for 897 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 = -233.281564617 -233.281651055 -233.281651055 Force two-norm initial, final = 0.136579 1.46e-11 Force max component initial, final = 0.110679 1.05169e-11 Final line search alpha, max atom move = 1 1.05169e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.503 | 11.503 | 11.503 | 0.0 | 89.49 Neigh | 0.2084 | 0.2084 | 0.2084 | 0.0 | 1.62 Comm | 0.37905 | 0.37905 | 0.37905 | 0.0 | 2.95 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.022291 | 0.022291 | 0.022291 | 0.0 | 0.17 Other | | 0.7415 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27867 ave 27867 max 27867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27867 Ave neighs/atom = 240.233 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 : 667115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667115 -233.28396 -233.28396 -3.255052 5.7052853 -2.3024243 -13.168017 -233.28396 0 667200 -233.28397 -233.28397 0.19371383 0.21745103 0.24028259 0.12340787 -233.28397 0 667300 -233.28397 -233.28397 -0.18887701 -0.018972575 -0.39545178 -0.15220668 -233.28397 0 667400 -233.28397 -233.28397 -0.043495998 -0.11911463 0.041627999 -0.053001363 -233.28397 0 667500 -233.28397 -233.28397 0.01366482 0.066158321 0.079010698 -0.10417456 -233.28397 0 667600 -233.28397 -233.28397 0.0012286406 0.00054937923 0.00025004559 0.0028864971 -233.28397 0 667700 -233.28397 -233.28397 1.3359978e-06 1.8245196e-06 9.0557003e-07 1.2779039e-06 -233.28397 0 667800 -233.28397 -233.28397 1.7682283e-10 -2.0010021e-07 1.9536366e-07 5.267015e-09 -233.28397 0 667900 -233.28397 -233.28397 4.8655203e-09 8.9153998e-09 -2.3507894e-08 2.9189055e-08 -233.28397 0 668000 -233.28397 -233.28397 8.8692098e-09 5.6107967e-08 1.1603267e-08 -4.1103606e-08 -233.28397 0 668100 -233.28397 -233.28397 1.2323586e-09 -6.032275e-10 1.5361051e-09 2.7641983e-09 -233.28397 0 668200 -233.28397 -233.28397 1.5969513e-10 2.4800661e-09 -3.8070967e-09 1.8061159e-09 -233.28397 0 668294 -233.28397 -233.28397 3.4427196e-11 -1.8365459e-10 4.0835467e-10 -1.2141849e-10 -233.28397 0 Loop time of 16.7758 on 1 procs for 1179 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 = -233.283958213 -233.28396776 -233.28396776 Force two-norm initial, final = 0.0333787 2.08147e-12 Force max component initial, final = 0.0287769 8.92397e-13 Final line search alpha, max atom move = 1 8.92397e-13 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.168 | 15.168 | 15.168 | 0.0 | 90.42 Neigh | 0.047793 | 0.047793 | 0.047793 | 0.0 | 0.28 Comm | 0.46352 | 0.46352 | 0.46352 | 0.0 | 2.76 Output | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.00 Modify | 0.022899 | 0.022899 | 0.022899 | 0.0 | 0.14 Other | | 1.073 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27873 ave 27873 max 27873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27873 Ave neighs/atom = 240.284 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 : 668294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668294 -233.30206 -233.30206 -14.714285 44.088501 -16.328332 -71.903023 -233.30206 0 668300 -233.30217 -233.30217 -17.054536 -23.864215 -15.379 -11.920392 -233.30217 0 668400 -233.30221 -233.30221 0.066836505 -0.44291814 0.10258179 0.54084587 -233.30221 0 668500 -233.30221 -233.30221 0.46808491 0.38540113 0.40956115 0.60929244 -233.30221 0 668600 -233.30221 -233.30221 -0.0050017278 -0.00138788 -0.0088405402 -0.0047767632 -233.30221 0 668700 -233.30221 -233.30221 -4.3061095e-07 0.00015845637 -4.4496267e-05 -0.00011525194 -233.30221 0 668800 -233.30221 -233.30221 -1.6716425e-07 2.3809437e-07 -7.0941007e-07 -3.0177063e-08 -233.30221 0 668900 -233.30221 -233.30221 -2.111123e-09 -3.4955083e-09 -5.024443e-10 -2.3354165e-09 -233.30221 0 669000 -233.30221 -233.30221 3.7700785e-10 3.7422705e-10 5.4930969e-10 2.0748681e-10 -233.30221 0 669019 -233.30221 -233.30221 -2.0651135e-10 6.5130155e-10 5.1422839e-10 -1.785064e-09 -233.30221 0 Loop time of 10.4156 on 1 procs for 725 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 = -233.302063037 -233.302212696 -233.302212696 Force two-norm initial, final = 0.191704 5.36065e-12 Force max component initial, final = 0.157133 3.90109e-12 Final line search alpha, max atom move = 1 3.90109e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8102 | 8.8102 | 8.8102 | 0.0 | 84.59 Neigh | 0.25297 | 0.25297 | 0.25297 | 0.0 | 2.43 Comm | 0.40797 | 0.40797 | 0.40797 | 0.0 | 3.92 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0015144 | 0.0015144 | 0.0015144 | 0.0 | 0.01 Other | | 0.9427 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27881 ave 27881 max 27881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27881 Ave neighs/atom = 240.353 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669019 -233.33521 -233.33521 -33.811871 67.891341 -33.199735 -136.12722 -233.33521 0 669100 -233.33571 -233.33571 -0.82305715 4.4803124 -4.5010084 -2.4484755 -233.33571 0 669200 -233.33572 -233.33572 -0.93763868 -2.5481745 -0.65681299 0.39207149 -233.33572 0 669300 -233.33572 -233.33572 -0.29752023 -0.14171242 -0.22083963 -0.53000864 -233.33572 0 669400 -233.33572 -233.33572 0.0093753952 0.020996627 -0.029745616 0.036875175 -233.33572 0 669500 -233.33572 -233.33572 0.00017336688 -0.0010438887 0.0036062298 -0.0020422404 -233.33572 0 669600 -233.33572 -233.33572 1.269327e-06 0.00024338445 -7.5317965e-05 -0.0001642585 -233.33572 0 669700 -233.33572 -233.33572 -1.742102e-07 -5.9598927e-07 2.9027326e-06 -2.8293739e-06 -233.33572 0 669800 -233.33572 -233.33572 3.0220372e-08 1.8546234e-08 9.060843e-08 -1.8493548e-08 -233.33572 0 669845 -233.33572 -233.33572 -2.5562266e-09 -4.1975953e-09 -4.4859262e-09 1.0148417e-09 -233.33572 0 Loop time of 12.0499 on 1 procs for 826 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 = -233.335213294 -233.335716274 -233.335716274 Force two-norm initial, final = 0.347425 2.30885e-11 Force max component initial, final = 0.297471 9.80233e-12 Final line search alpha, max atom move = 1 9.80233e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.61 | 10.61 | 10.61 | 0.0 | 88.05 Neigh | 0.33905 | 0.33905 | 0.33905 | 0.0 | 2.81 Comm | 0.24818 | 0.24818 | 0.24818 | 0.0 | 2.06 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.0019999 | 0.0019999 | 0.0019999 | 0.0 | 0.02 Other | | 0.8504 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 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 : 669845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669845 -233.38188 -233.38188 -48.24747 97.202234 -49.867051 -192.07759 -233.38188 0 669900 -233.38286 -233.38286 -4.9899449 -4.4413353 -6.0446657 -4.4838338 -233.38286 0 670000 -233.38288 -233.38288 -0.11103948 -0.073422222 -0.39090247 0.13120625 -233.38288 0 670100 -233.38288 -233.38288 -0.26517029 0.33834583 -0.73992173 -0.39393496 -233.38288 0 670200 -233.38288 -233.38288 0.065691884 0.0553495 0.074340041 0.06738611 -233.38288 0 670300 -233.38288 -233.38288 -0.00011009522 0.00048383951 0.00079598255 -0.0016101077 -233.38288 0 670400 -233.38288 -233.38288 -4.5617014e-06 -6.2721318e-06 3.9242771e-05 -4.6655744e-05 -233.38288 0 670500 -233.38288 -233.38288 8.637205e-06 3.0835233e-05 1.3619755e-05 -1.8543373e-05 -233.38288 0 670576 -233.38288 -233.38288 -7.3325317e-08 -4.6068478e-08 -4.2926925e-08 -1.3098055e-07 -233.38288 0 Loop time of 10.729 on 1 procs for 731 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.381884384 -233.382881322 -233.382881322 Force two-norm initial, final = 0.492717 3.87287e-10 Force max component initial, final = 0.419694 2.86213e-10 Final line search alpha, max atom move = 1 2.86213e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2791 | 9.2791 | 9.2791 | 0.0 | 86.49 Neigh | 0.37915 | 0.37915 | 0.37915 | 0.0 | 3.53 Comm | 0.32462 | 0.32462 | 0.32462 | 0.0 | 3.03 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.043852 | 0.043852 | 0.043852 | 0.0 | 0.41 Other | | 0.702 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27859 ave 27859 max 27859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27859 Ave neighs/atom = 240.164 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 : 670576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670576 -233.43977 -233.43977 -56.433123 124.34176 -63.56111 -230.08002 -233.43977 0 670600 -233.44111 -233.44111 3.0833561 -19.807436 22.317052 6.740452 -233.44111 0 670700 -233.44127 -233.44127 -0.19689985 -4.2058358 1.9062763 1.70886 -233.44127 0 670800 -233.44127 -233.44127 -0.4139934 -0.60608535 -0.3261524 -0.30974244 -233.44127 0 670900 -233.44127 -233.44127 -0.58038292 -0.91977409 -0.34495722 -0.47641745 -233.44127 0 671000 -233.44127 -233.44127 0.033069324 0.072774538 0.017807053 0.0086263818 -233.44127 0 671100 -233.44127 -233.44127 0.0037660897 0.0052175866 0.0064524469 -0.00037176438 -233.44127 0 671200 -233.44127 -233.44127 0.00013242828 0.00011469628 0.00013737042 0.00014521816 -233.44127 0 671300 -233.44127 -233.44127 -1.6248993e-05 0.00016821791 -0.00019664697 -2.0317923e-05 -233.44127 0 671400 -233.44127 -233.44127 5.6634202e-09 7.3185691e-09 -4.2787822e-11 9.7144793e-09 -233.44127 0 671500 -233.44127 -233.44127 1.6799949e-09 2.2772083e-09 -2.9683704e-09 5.7311467e-09 -233.44127 0 671535 -233.44127 -233.44127 -1.6922846e-09 -3.7328054e-09 -3.6386966e-09 2.2946482e-09 -233.44127 0 Loop time of 13.9453 on 1 procs for 959 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 = -233.439768536 -233.44126774 -233.44126774 Force two-norm initial, final = 0.600237 1.27023e-11 Force max component initial, final = 0.50266 8.15231e-12 Final line search alpha, max atom move = 1 8.15231e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.172 | 12.172 | 12.172 | 0.0 | 87.29 Neigh | 0.40357 | 0.40357 | 0.40357 | 0.0 | 2.89 Comm | 0.39977 | 0.39977 | 0.39977 | 0.0 | 2.87 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.022831 | 0.022831 | 0.022831 | 0.0 | 0.16 Other | | 0.9463 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27874 ave 27874 max 27874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27874 Ave neighs/atom = 240.293 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 : 671535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671535 -233.50558 -233.50558 -67.111363 145.86524 -77.210105 -269.98922 -233.50558 0 671600 -233.50751 -233.50751 9.4525347 8.7147299 -5.1173973 24.760271 -233.50751 0 671700 -233.50757 -233.50757 0.72247778 2.6932524 0.71947353 -1.2452926 -233.50757 0 671800 -233.50757 -233.50757 0.45789824 0.31502179 0.26355255 0.79512039 -233.50757 0 671900 -233.50757 -233.50757 0.045390136 0.048258312 0.074145323 0.013766774 -233.50757 0 672000 -233.50757 -233.50757 0.026533551 0.027227337 0.02426886 0.028104457 -233.50757 0 672100 -233.50757 -233.50757 0.00017253988 -0.0007665215 0.00016473257 0.0011194086 -233.50757 0 672200 -233.50757 -233.50757 0.00045769637 0.00054961017 -0.0004928211 0.0013163 -233.50757 0 672300 -233.50757 -233.50757 -1.017809e-06 -1.7470874e-06 -9.2221252e-07 -3.84127e-07 -233.50757 0 672396 -233.50757 -233.50757 3.5376447e-09 -9.9002095e-09 -6.6564541e-08 8.7077685e-08 -233.50757 0 Loop time of 12.7399 on 1 procs for 861 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 = -233.505582997 -233.507571494 -233.507571494 Force two-norm initial, final = 0.704552 2.50341e-10 Force max component initial, final = 0.589754 1.90228e-10 Final line search alpha, max atom move = 1 1.90228e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.031 | 11.031 | 11.031 | 0.0 | 86.59 Neigh | 0.50713 | 0.50713 | 0.50713 | 0.0 | 3.98 Comm | 0.29404 | 0.29404 | 0.29404 | 0.0 | 2.31 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.022145 | 0.022145 | 0.022145 | 0.0 | 0.17 Other | | 0.8848 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27878 ave 27878 max 27878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27878 Ave neighs/atom = 240.328 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672396 -233.57474 -233.57474 -69.463102 155.21118 -89.172338 -274.42815 -233.57474 0 672400 -233.57589 -233.57589 96.987615 310.58421 -33.142504 13.521136 -233.57589 0 672500 -233.57689 -233.57689 -0.66537192 -0.60969388 -0.43860266 -0.94781922 -233.57689 0 672600 -233.5769 -233.5769 -0.058042862 0.10031137 -0.098783015 -0.17565694 -233.5769 0 672700 -233.5769 -233.5769 0.10849869 0.090000383 0.13061349 0.10488221 -233.5769 0 672800 -233.5769 -233.5769 0.075904811 0.035117414 0.068185529 0.12441149 -233.5769 0 672900 -233.5769 -233.5769 0.0011991144 0.0016552049 0.0016289528 0.00031318546 -233.5769 0 673000 -233.5769 -233.5769 1.9658914e-07 1.9231574e-07 -3.7469936e-07 7.7215104e-07 -233.5769 0 673100 -233.5769 -233.5769 -3.6617338e-09 4.6746567e-09 1.1047773e-07 -1.2613759e-07 -233.5769 0 673200 -233.5769 -233.5769 2.0419524e-08 3.3282141e-08 2.2654891e-08 5.3215405e-09 -233.5769 0 673300 -233.5769 -233.5769 -1.6598949e-09 -2.8310081e-09 7.4083716e-10 -2.8895137e-09 -233.5769 0 673331 -233.5769 -233.5769 4.0097603e-09 2.5042251e-09 1.5490805e-09 7.9759754e-09 -233.5769 0 Loop time of 13.5344 on 1 procs for 935 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 = -233.574743311 -233.576896775 -233.576896775 Force two-norm initial, final = 0.729549 1.93093e-11 Force max component initial, final = 0.599335 1.7421e-11 Final line search alpha, max atom move = 1 1.7421e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.695 | 11.695 | 11.695 | 0.0 | 86.41 Neigh | 0.43924 | 0.43924 | 0.43924 | 0.0 | 3.25 Comm | 0.41578 | 0.41578 | 0.41578 | 0.0 | 3.07 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.022562 | 0.022562 | 0.022562 | 0.0 | 0.17 Other | | 0.9616 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27716 ave 27716 max 27716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27716 Ave neighs/atom = 238.931 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 : 673331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673331 -233.64087 -233.64087 -64.686434 159.95 -94.811803 -259.1975 -233.64087 0 673400 -233.64277 -233.64277 13.601132 32.827983 47.266743 -39.291331 -233.64277 0 673500 -233.64284 -233.64284 -0.0190203 -0.0061602582 -1.0749612 1.0240606 -233.64284 0 673600 -233.64284 -233.64284 -0.11427077 0.04076594 -0.43841621 0.054837973 -233.64284 0 673700 -233.64284 -233.64284 0.14298395 0.1799105 -0.16675703 0.41579838 -233.64284 0 673800 -233.64284 -233.64284 -0.041938959 -0.088376056 0.094322418 -0.13176324 -233.64284 0 673814 -233.64284 -233.64284 -0.039646892 -0.043624439 -0.01244408 -0.062872159 -233.64284 0 Loop time of 7.43747 on 1 procs for 483 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 = -233.640869161 -233.642837902 -233.642837902 Force two-norm initial, final = 0.709524 0.000172001 Force max component initial, final = 0.565963 0.000137299 Final line search alpha, max atom move = 1 0.000137299 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0978 | 6.0978 | 6.0978 | 0.0 | 81.99 Neigh | 0.58042 | 0.58042 | 0.58042 | 0.0 | 7.80 Comm | 0.31407 | 0.31407 | 0.31407 | 0.0 | 4.22 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.02224 | 0.02224 | 0.02224 | 0.0 | 0.30 Other | | 0.4228 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27706 ave 27706 max 27706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27706 Ave neighs/atom = 238.845 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 : 673814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673814 -233.6963 -233.6963 -52.58927 153.82487 -98.056083 -213.53659 -233.6963 0 673900 -233.69766 -233.69766 -4.3259667 -1.4255881 -14.098191 2.5458784 -233.69766 0 674000 -233.6977 -233.6977 -0.76514612 -1.44348 -0.52735961 -0.32459871 -233.6977 0 674100 -233.69771 -233.69771 0.95373093 1.2375296 0.4675383 1.1561248 -233.69771 0 674200 -233.69771 -233.69771 -0.029404819 -0.0010417037 -0.028271496 -0.058901258 -233.69771 0 674300 -233.69771 -233.69771 0.0016102979 0.014154622 0.0042857653 -0.013609493 -233.69771 0 674400 -233.69771 -233.69771 5.4690315e-05 3.4449817e-05 -4.5519436e-05 0.00017514056 -233.69771 0 674428 -233.69771 -233.69771 3.9342372e-05 -0.0001541739 -5.252732e-06 0.00027745375 -233.69771 0 Loop time of 9.46232 on 1 procs for 614 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 = -233.696300928 -233.697706246 -233.697706246 Force two-norm initial, final = 0.62353 8.351e-07 Force max component initial, final = 0.46618 6.05784e-07 Final line search alpha, max atom move = 1 6.05784e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0364 | 8.0364 | 8.0364 | 0.0 | 84.93 Neigh | 0.69573 | 0.69573 | 0.69573 | 0.0 | 7.35 Comm | 0.28162 | 0.28162 | 0.28162 | 0.0 | 2.98 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.01 Other | | 0.4469 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27711 ave 27711 max 27711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27711 Ave neighs/atom = 238.888 Neighbor list builds = 130 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 : 674428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674428 -233.73293 -233.73293 -32.12058 136.03191 -96.19467 -136.19898 -233.73293 0 674500 -233.73355 -233.73355 -2.4677952 -2.0578499 -2.0456037 -3.299932 -233.73355 0 674600 -233.73357 -233.73357 -0.88863861 -1.0696429 0.095799588 -1.6920725 -233.73357 0 674700 -233.73357 -233.73357 -0.2274323 -0.53445863 -0.0046919527 -0.14314632 -233.73357 0 674800 -233.73358 -233.73358 0.01542123 0.21528709 0.37801882 -0.54704222 -233.73358 0 674900 -233.73358 -233.73358 0.0052476438 0.049188186 0.005305265 -0.038750519 -233.73358 0 675000 -233.73358 -233.73358 0.00040489221 0.0027796111 -0.00058505902 -0.00097987543 -233.73358 0 675100 -233.73358 -233.73358 5.9362926e-06 1.2351484e-05 6.6707047e-06 -1.2133114e-06 -233.73358 0 675200 -233.73358 -233.73358 2.9902722e-08 -1.0276031e-06 6.3868685e-07 4.7862438e-07 -233.73358 0 675300 -233.73358 -233.73358 -1.1857773e-08 2.8213733e-09 -3.347935e-08 -4.9153434e-09 -233.73358 0 675368 -233.73358 -233.73358 3.9934933e-10 5.0139914e-10 2.6122014e-10 4.3542872e-10 -233.73358 0 Loop time of 13.7698 on 1 procs for 940 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 = -233.732931167 -233.733575551 -233.733575551 Force two-norm initial, final = 0.475794 1.93464e-12 Force max component initial, final = 0.297299 1.09409e-12 Final line search alpha, max atom move = 1 1.09409e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.919 | 11.919 | 11.919 | 0.0 | 86.56 Neigh | 0.52138 | 0.52138 | 0.52138 | 0.0 | 3.79 Comm | 0.37987 | 0.37987 | 0.37987 | 0.0 | 2.76 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0019217 | 0.0019217 | 0.0019217 | 0.0 | 0.01 Other | | 0.9473 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27703 ave 27703 max 27703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27703 Ave neighs/atom = 238.819 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 : 675368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675368 -233.74332 -233.74332 -6.5058705 104.47609 -88.865853 -35.127846 -233.74332 0 675400 -233.74342 -233.74342 2.7055962 -0.19150652 3.1205768 5.1877184 -233.74342 0 675500 -233.74343 -233.74343 0.6384421 -0.66517793 2.3769765 0.20352769 -233.74343 0 675600 -233.74343 -233.74343 0.074596655 -0.31888375 0.65369512 -0.11102141 -233.74343 0 675700 -233.74343 -233.74343 0.15563191 -0.089664535 0.64764754 -0.091087263 -233.74343 0 675800 -233.74343 -233.74343 0.0040771174 0.023716408 -0.0010646934 -0.010420362 -233.74343 0 675900 -233.74343 -233.74343 0.0024879808 0.0021067667 -0.0096740514 0.015031227 -233.74343 0 676000 -233.74343 -233.74343 0.0047007472 -0.0017369509 0.010552966 0.005286226 -233.74343 0 676100 -233.74343 -233.74343 0.0020296388 0.0020211194 0.0021380099 0.0019297872 -233.74343 0 676200 -233.74343 -233.74343 8.1704303e-06 1.9178564e-05 -5.1441172e-07 5.8471385e-06 -233.74343 0 676300 -233.74343 -233.74343 -3.5721694e-08 -3.0404764e-08 -3.6715868e-08 -4.0044449e-08 -233.74343 0 676400 -233.74343 -233.74343 -5.2120492e-09 9.3732474e-10 -1.0751045e-08 -5.822427e-09 -233.74343 0 676414 -233.74343 -233.74343 -4.0197048e-10 -4.7094934e-10 -8.9070182e-10 1.5573973e-10 -233.74343 0 Loop time of 14.9333 on 1 procs for 1046 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 = -233.743321109 -233.743433093 -233.743433093 Force two-norm initial, final = 0.310204 3.43023e-12 Force max component initial, final = 0.228035 1.94436e-12 Final line search alpha, max atom move = 1 1.94436e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.205 | 13.205 | 13.205 | 0.0 | 88.43 Neigh | 0.17531 | 0.17531 | 0.17531 | 0.0 | 1.17 Comm | 0.38742 | 0.38742 | 0.38742 | 0.0 | 2.59 Output | 0.016709 | 0.016709 | 0.016709 | 0.0 | 0.11 Modify | 0.018586 | 0.018586 | 0.018586 | 0.0 | 0.12 Other | | 1.13 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27715 ave 27715 max 27715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27715 Ave neighs/atom = 238.922 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 : 676414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676414 -233.72294 -233.72294 23.51256 62.829705 -76.529883 84.237858 -233.72294 0 676500 -233.72316 -233.72316 -1.0317899 -1.5091891 2.1942628 -3.7804433 -233.72316 0 676600 -233.72317 -233.72317 0.93222546 1.2520231 0.02399801 1.5206553 -233.72317 0 676700 -233.72317 -233.72317 -0.066693987 0.16802719 0.13177135 -0.49988051 -233.72317 0 676800 -233.72317 -233.72317 -0.25906824 -0.36335981 -0.16013651 -0.2537084 -233.72317 0 676900 -233.72317 -233.72317 -0.0026124731 -0.036022215 -0.011566386 0.039751182 -233.72317 0 677000 -233.72317 -233.72317 -5.7966081e-05 0.0012055845 0.011105095 -0.012484578 -233.72317 0 677100 -233.72317 -233.72317 0.0077756745 0.0047763237 0.0087555384 0.0097951613 -233.72317 0 677200 -233.72317 -233.72317 1.6532335e-06 5.5454242e-06 -2.0361264e-06 1.4504027e-06 -233.72317 0 677300 -233.72317 -233.72317 4.5048979e-09 2.6537298e-08 -3.138617e-08 1.8363565e-08 -233.72317 0 677400 -233.72317 -233.72317 3.0120632e-09 -6.6321822e-10 5.1271741e-09 4.5722337e-09 -233.72317 0 677471 -233.72317 -233.72317 -3.254278e-10 7.9836422e-10 -6.6851723e-10 -1.1061304e-09 -233.72317 0 Loop time of 15.3465 on 1 procs for 1057 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 = -233.722942773 -233.72317235 -233.72317235 Force two-norm initial, final = 0.287433 1.02279e-11 Force max component initial, final = 0.183857 2.86652e-12 Final line search alpha, max atom move = 1 2.86652e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.659 | 13.659 | 13.659 | 0.0 | 89.01 Neigh | 0.32811 | 0.32811 | 0.32811 | 0.0 | 2.14 Comm | 0.38465 | 0.38465 | 0.38465 | 0.0 | 2.51 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.0023367 | 0.0023367 | 0.0023367 | 0.0 | 0.02 Other | | 0.9715 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27707 ave 27707 max 27707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27707 Ave neighs/atom = 238.853 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 : 677471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677471 -233.67146 -233.67146 49.343352 12.737444 -62.01709 197.3097 -233.67146 0 677500 -233.67252 -233.67252 10.57224 3.7293893 16.542097 11.445234 -233.67252 0 677600 -233.6726 -233.6726 0.068092791 1.1901012 -1.5343679 0.54854506 -233.6726 0 677700 -233.6726 -233.6726 0.11859391 -0.0085625466 0.13475204 0.22959223 -233.6726 0 677800 -233.6726 -233.6726 0.21650171 0.50944165 -0.13117743 0.27124091 -233.6726 0 677900 -233.6726 -233.6726 0.005017449 0.00089330466 0.01326344 0.00089560195 -233.6726 0 678000 -233.6726 -233.6726 -5.2263576e-05 -3.9271198e-05 7.7867385e-06 -0.00012530627 -233.6726 0 678100 -233.6726 -233.6726 -2.3711942e-07 1.8700291e-07 5.7525922e-08 -9.558871e-07 -233.6726 0 678200 -233.6726 -233.6726 -1.1220169e-07 -4.2184066e-07 6.389843e-09 7.8845745e-08 -233.6726 0 678300 -233.6726 -233.6726 -2.0953932e-09 -7.2648988e-10 -4.0642061e-09 -1.4954835e-09 -233.6726 0 678400 -233.6726 -233.6726 -1.1517239e-10 1.1628091e-09 -5.7375442e-10 -9.3457186e-10 -233.6726 0 678420 -233.6726 -233.6726 -3.3066687e-10 -7.7986162e-10 -2.3530695e-10 2.3167973e-11 -233.6726 0 Loop time of 13.7468 on 1 procs for 949 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 = -233.671463543 -233.672604415 -233.672604415 Force two-norm initial, final = 0.465138 3.44162e-12 Force max component initial, final = 0.430672 1.70246e-12 Final line search alpha, max atom move = 1 1.70246e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.196 | 12.196 | 12.196 | 0.0 | 88.72 Neigh | 0.36796 | 0.36796 | 0.36796 | 0.0 | 2.68 Comm | 0.33911 | 0.33911 | 0.33911 | 0.0 | 2.47 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0019722 | 0.0019722 | 0.0019722 | 0.0 | 0.01 Other | | 0.8413 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27700 ave 27700 max 27700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27700 Ave neighs/atom = 238.793 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678420 -233.5931 -233.5931 78.067542 -34.481556 -45.75963 314.44381 -233.5931 0 678500 -233.59576 -233.59576 -2.3924535 -9.5068098 0.023151455 2.306298 -233.59576 0 678600 -233.59578 -233.59578 0.4449436 -0.22245882 1.2215322 0.33575738 -233.59578 0 678700 -233.59579 -233.59579 -0.23070198 0.1311755 -0.60593975 -0.21734171 -233.59579 0 678800 -233.59579 -233.59579 -0.064963584 -0.11212248 -0.095722664 0.012954392 -233.59579 0 678900 -233.59579 -233.59579 0.0031173984 0.012901685 0.0008549585 -0.004404448 -233.59579 0 678983 -233.59579 -233.59579 -0.002925542 -0.0065751795 0.0074620422 -0.0096634887 -233.59579 0 Loop time of 8.47385 on 1 procs for 563 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 = -233.593101648 -233.595785283 -233.595785283 Force two-norm initial, final = 0.717414 3.09436e-05 Force max component initial, final = 0.686428 2.10924e-05 Final line search alpha, max atom move = 1 2.10924e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.095 | 7.095 | 7.095 | 0.0 | 83.73 Neigh | 0.51877 | 0.51877 | 0.51877 | 0.0 | 6.12 Comm | 0.24788 | 0.24788 | 0.24788 | 0.0 | 2.93 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.01 Other | | 0.6108 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678983 -233.49561 -233.49561 94.034907 -80.807204 -32.460806 395.37273 -233.49561 0 679000 -233.4991 -233.4991 -9.4359596 -12.609561 -13.340414 -2.3579041 -233.4991 0 679100 -233.49981 -233.49981 -2.0052654 -5.2640609 2.1744011 -2.9261363 -233.49981 0 679200 -233.49981 -233.49981 0.4612578 0.4059314 0.67313952 0.30470247 -233.49981 0 679300 -233.49981 -233.49981 -0.35123277 -0.17135066 0.047347578 -0.92969523 -233.49981 0 679400 -233.49981 -233.49981 -0.072125258 -0.047588567 -0.099884914 -0.068902293 -233.49981 0 679500 -233.49981 -233.49981 0.0053538028 0.017706101 0.011834626 -0.013479319 -233.49981 0 679600 -233.49981 -233.49981 0.00035298377 -0.0030578394 0.00093103597 0.0031857547 -233.49981 0 679700 -233.49981 -233.49981 -8.2891975e-05 0.00044627107 0.00051669846 -0.0012116455 -233.49981 0 679800 -233.49981 -233.49981 4.0066363e-08 2.8180328e-07 -3.4402673e-07 1.8242254e-07 -233.49981 0 679900 -233.49981 -233.49981 -3.6796215e-10 -7.8165328e-10 -2.677709e-10 -5.4462283e-11 -233.49981 0 680000 -233.49981 -233.49981 -6.1920908e-10 -1.071088e-10 -9.4638972e-10 -8.0412873e-10 -233.49981 0 Loop time of 14.9837 on 1 procs for 1017 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 = -233.495612861 -233.499812369 -233.499812369 Force two-norm initial, final = 0.908756 3.36743e-12 Force max component initial, final = 0.863269 2.06686e-12 Final line search alpha, max atom move = 1 2.06686e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.09 | 13.09 | 13.09 | 0.0 | 87.36 Neigh | 0.6004 | 0.6004 | 0.6004 | 0.0 | 4.01 Comm | 0.26093 | 0.26093 | 0.26093 | 0.0 | 1.74 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.0020981 | 0.0020981 | 0.0020981 | 0.0 | 0.01 Other | | 1.03 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680000 -233.38754 -233.38754 109.66402 -108.88887 -15.902625 453.78355 -233.38754 0 680100 -233.39284 -233.39284 2.4434058 -3.7452435 -4.2832343 15.358695 -233.39284 0 680200 -233.39285 -233.39285 -0.25898506 0.77510732 0.47274511 -2.0248076 -233.39285 0 680300 -233.39286 -233.39286 0.027334 0.01969377 -0.16582303 0.22813127 -233.39286 0 680400 -233.39286 -233.39286 -0.027101125 -0.02371217 -0.055486383 -0.0021048207 -233.39286 0 680500 -233.39286 -233.39286 -0.0013243605 -0.0019481924 -0.002029877 4.987962e-06 -233.39286 0 680547 -233.39286 -233.39286 -5.7281442e-05 -0.00018299212 -0.00020971548 0.00022086327 -233.39286 0 Loop time of 8.42314 on 1 procs for 547 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 = -233.387544216 -233.392855205 -233.392855205 Force two-norm initial, final = 1.04726 8.22202e-07 Force max component initial, final = 0.991055 4.82283e-07 Final line search alpha, max atom move = 1 4.82283e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2349 | 7.2349 | 7.2349 | 0.0 | 85.89 Neigh | 0.5576 | 0.5576 | 0.5576 | 0.0 | 6.62 Comm | 0.13301 | 0.13301 | 0.13301 | 0.0 | 1.58 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.021583 | 0.021583 | 0.021583 | 0.0 | 0.26 Other | | 0.4758 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 Neighbor list builds = 103 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 : 680547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680547 -233.27685 -233.27685 118.97587 -126.32648 -3.4705988 486.72468 -233.27685 0 680600 -233.28239 -233.28239 -23.764506 -4.7267977 -115.03043 48.463714 -233.28239 0 680700 -233.28262 -233.28262 2.0076275 -11.640286 9.6580358 8.0051323 -233.28262 0 680800 -233.28263 -233.28263 0.093796661 -0.6110947 0.36686998 0.52561471 -233.28263 0 680900 -233.28263 -233.28263 0.21447847 -0.10414524 0.18105004 0.56653061 -233.28263 0 681000 -233.28263 -233.28263 -0.021846789 -0.0317827 -0.035085069 0.0013274012 -233.28263 0 681100 -233.28263 -233.28263 0.0018974359 0.0019803738 0.001954188 0.0017577459 -233.28263 0 681200 -233.28263 -233.28263 5.7971439e-06 0.00041933213 -5.4724573e-05 -0.00034721613 -233.28263 0 681300 -233.28263 -233.28263 1.9724928e-07 -5.4427129e-06 7.0140486e-08 5.9643203e-06 -233.28263 0 681400 -233.28263 -233.28263 -3.1502881e-09 -1.0872694e-08 -1.9276684e-10 1.6145972e-09 -233.28263 0 681434 -233.28263 -233.28263 -6.6416421e-10 6.6931403e-09 -4.873889e-09 -3.811744e-09 -233.28263 0 Loop time of 13.3309 on 1 procs for 887 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 = -233.276854351 -233.282632429 -233.282632429 Force two-norm initial, final = 1.12633 1.99925e-11 Force max component initial, final = 1.06332 1.46303e-11 Final line search alpha, max atom move = 1 1.46303e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.213 | 11.213 | 11.213 | 0.0 | 84.11 Neigh | 0.84551 | 0.84551 | 0.84551 | 0.0 | 6.34 Comm | 0.54635 | 0.54635 | 0.54635 | 0.0 | 4.10 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.022264 | 0.022264 | 0.022264 | 0.0 | 0.17 Other | | 0.7033 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681434 -233.24422 -233.24422 38.201765 0.30705988 -47.403379 161.70161 -233.24422 0 681500 -233.24485 -233.24485 2.168561 2.9497535 0.51127925 3.0446503 -233.24485 0 681600 -233.24487 -233.24487 -2.2896631 -4.0613268 -1.1228389 -1.6848237 -233.24487 0 681700 -233.24487 -233.24487 0.24067293 0.3399086 0.33017517 0.051935024 -233.24487 0 681800 -233.24487 -233.24487 -0.12003422 -0.1929122 -0.71251586 0.54532539 -233.24487 0 681900 -233.24487 -233.24487 0.01981049 0.010189832 0.011062495 0.038179144 -233.24487 0 682000 -233.24487 -233.24487 -0.0029343674 -0.007731409 -0.0044746943 0.0034030012 -233.24487 0 682100 -233.24487 -233.24487 -0.014780489 0.013437661 0.010724168 -0.068503295 -233.24487 0 682200 -233.24487 -233.24487 0.00014514332 -0.0025891637 -0.0031242714 0.0061488651 -233.24487 0 682204 -233.24487 -233.24487 2.4743224e-05 0.00032261745 -7.2144372e-05 -0.00017624341 -233.24487 0 Loop time of 11.2967 on 1 procs for 770 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 = -233.244215811 -233.244874753 -233.244874753 Force two-norm initial, final = 0.377418 3.30982e-06 Force max component initial, final = 0.353377 7.05115e-07 Final line search alpha, max atom move = 1 7.05115e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.749 | 9.749 | 9.749 | 0.0 | 86.30 Neigh | 0.36446 | 0.36446 | 0.36446 | 0.0 | 3.23 Comm | 0.26832 | 0.26832 | 0.26832 | 0.0 | 2.38 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.017919 | 0.017919 | 0.017919 | 0.0 | 0.16 Other | | 0.8967 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 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 : 682204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682204 -233.12877 -233.12877 120.85276 -128.18541 -5.5100648 496.25375 -233.12877 0 682300 -233.13461 -233.13461 9.6922573 1.1511012 8.345459 19.580212 -233.13461 0 682400 -233.13463 -233.13463 0.091383022 1.813254 0.052734514 -1.5918395 -233.13463 0 682500 -233.13463 -233.13463 0.10772586 -1.2563958 2.0952016 -0.51562822 -233.13463 0 682600 -233.13463 -233.13463 0.25526737 0.20621539 0.14152263 0.41806408 -233.13463 0 682700 -233.13463 -233.13463 -0.010105789 0.0025142712 -0.013812539 -0.0190191 -233.13463 0 682800 -233.13463 -233.13463 -0.03254412 -0.026348668 -0.047872982 -0.02341071 -233.13463 0 682900 -233.13463 -233.13463 -0.001701432 -0.0010392163 -0.0032861684 -0.00077891124 -233.13463 0 683000 -233.13463 -233.13463 -6.4277444e-07 3.3065542e-07 1.0343992e-06 -3.293378e-06 -233.13463 0 683018 -233.13463 -233.13463 -6.8591166e-07 1.9601143e-06 -2.8323597e-06 -1.1854896e-06 -233.13463 0 Loop time of 12.1446 on 1 procs for 814 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 = -233.128771111 -233.134628545 -233.134628545 Force two-norm initial, final = 1.14804 8.00794e-09 Force max component initial, final = 1.08462 6.19214e-09 Final line search alpha, max atom move = 1 6.19214e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.385 | 10.385 | 10.385 | 0.0 | 85.51 Neigh | 0.62053 | 0.62053 | 0.62053 | 0.0 | 5.11 Comm | 0.30962 | 0.30962 | 0.30962 | 0.0 | 2.55 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0019891 | 0.0019891 | 0.0019891 | 0.0 | 0.02 Other | | 0.8269 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683018 -233.02891 -233.02891 111.26483 -125.63463 -0.19651837 459.62563 -233.02891 0 683100 -233.03377 -233.03377 -4.6096024 -4.5623908 -3.3507618 -5.9156545 -233.03377 0 683200 -233.03385 -233.03385 0.30715694 0.18545681 0.22274295 0.51327105 -233.03385 0 683300 -233.03385 -233.03385 -0.019595634 0.15008982 -0.12597955 -0.082897168 -233.03385 0 683400 -233.03385 -233.03385 0.19494887 0.30886848 0.13372905 0.14224908 -233.03385 0 683500 -233.03385 -233.03385 0.0021477449 0.0044388761 0.006543502 -0.0045391434 -233.03385 0 683600 -233.03385 -233.03385 3.4651636e-05 0.00015423517 -0.00024064825 0.00019036798 -233.03385 0 683700 -233.03385 -233.03385 6.6457415e-06 -7.3572572e-07 1.0789529e-05 9.8834218e-06 -233.03385 0 683800 -233.03385 -233.03385 -6.2157287e-09 -7.4092039e-08 -5.3528208e-08 1.0897306e-07 -233.03385 0 683900 -233.03385 -233.03385 -4.3558438e-09 -8.4897694e-10 -1.1258919e-09 -1.1092662e-08 -233.03385 0 684000 -233.03385 -233.03385 -4.7923972e-10 -1.1186659e-10 -8.254263e-10 -5.0042627e-10 -233.03385 0 684022 -233.03385 -233.03385 -3.3896701e-09 8.7875387e-10 -6.1276323e-09 -4.920132e-09 -233.03385 0 Loop time of 14.8629 on 1 procs for 1004 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 = -233.028907935 -233.033851544 -233.033851544 Force two-norm initial, final = 1.06691 1.76915e-11 Force max component initial, final = 1.00492 1.34007e-11 Final line search alpha, max atom move = 1 1.34007e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.784 | 12.784 | 12.784 | 0.0 | 86.01 Neigh | 0.69688 | 0.69688 | 0.69688 | 0.0 | 4.69 Comm | 0.38231 | 0.38231 | 0.38231 | 0.0 | 2.57 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.022576 | 0.022576 | 0.022576 | 0.0 | 0.15 Other | | 0.9771 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27646 ave 27646 max 27646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27646 Ave neighs/atom = 238.328 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 : 684022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684022 -232.94173 -232.94173 98.894566 -113.06413 2.9547607 406.79307 -232.94173 0 684100 -232.94549 -232.94549 3.5075069 9.2486106 -13.562481 14.836391 -232.94549 0 684200 -232.94556 -232.94556 -1.2776871 -1.8112237 -1.5152257 -0.50661194 -232.94556 0 684300 -232.94556 -232.94556 0.063366452 0.20407684 0.038211776 -0.052189259 -232.94556 0 684400 -232.94556 -232.94556 -0.22203434 0.032709306 -0.17819613 -0.52061621 -232.94556 0 684500 -232.94556 -232.94556 -0.0088350752 -0.010724033 0.00057326484 -0.016354458 -232.94556 0 684600 -232.94556 -232.94556 0.0014417774 0.00092844772 0.0027043883 0.00069249605 -232.94556 0 684700 -232.94556 -232.94556 0.00014752808 -0.0016261401 0.0009702595 0.0010984648 -232.94556 0 684800 -232.94556 -232.94556 -3.6202329e-08 3.941831e-08 3.8330268e-08 -1.8635556e-07 -232.94556 0 684900 -232.94556 -232.94556 -1.1557409e-08 -6.2804141e-08 5.659372e-08 -2.8461806e-08 -232.94556 0 684974 -232.94556 -232.94556 2.0238908e-09 4.2868684e-09 5.0554202e-10 1.2792619e-09 -232.94556 0 Loop time of 14.0757 on 1 procs for 952 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 = -232.941731309 -232.945559914 -232.945559914 Force two-norm initial, final = 0.945253 1.10041e-11 Force max component initial, final = 0.889701 9.38006e-12 Final line search alpha, max atom move = 1 9.38006e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.245 | 12.245 | 12.245 | 0.0 | 87.00 Neigh | 0.57987 | 0.57987 | 0.57987 | 0.0 | 4.12 Comm | 0.34364 | 0.34364 | 0.34364 | 0.0 | 2.44 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.022393 | 0.022393 | 0.022393 | 0.0 | 0.16 Other | | 0.8843 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27744 ave 27744 max 27744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27744 Ave neighs/atom = 239.172 Neighbor list builds = 99 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 : 684974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684974 -232.86921 -232.86921 82.92368 -99.001082 4.7274895 343.04463 -232.86921 0 685000 -232.87163 -232.87163 -5.4854925 -2.5904834 -5.8525705 -8.0134235 -232.87163 0 685100 -232.87191 -232.87191 -1.7359869 0.64920781 -4.1861192 -1.6710494 -232.87191 0 685200 -232.87191 -232.87191 0.055878905 0.060050475 -0.25163247 0.35921871 -232.87191 0 685300 -232.87191 -232.87191 0.018336321 0.0046003591 0.088190153 -0.037781549 -232.87191 0 685400 -232.87191 -232.87191 0.0002575456 0.0023219354 -0.0045641615 0.0030148629 -232.87191 0 685500 -232.87191 -232.87191 0.00094066495 0.0017949996 0.001289501 -0.00026250574 -232.87191 0 685600 -232.87191 -232.87191 -0.0031089407 -0.0045102099 -0.0028669484 -0.0019496639 -232.87191 0 685700 -232.87191 -232.87191 -1.4157419e-05 -2.1206345e-05 -6.6009614e-06 -1.4664949e-05 -232.87191 0 685784 -232.87191 -232.87191 -3.5503942e-09 1.6950109e-08 -3.0499027e-08 2.8977358e-09 -232.87191 0 Loop time of 11.9831 on 1 procs for 810 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 = -232.869211734 -232.871908396 -232.871908396 Force two-norm initial, final = 0.799104 8.87091e-11 Force max component initial, final = 0.750503 6.67381e-11 Final line search alpha, max atom move = 1 6.67381e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.112 | 10.112 | 10.112 | 0.0 | 84.39 Neigh | 0.56351 | 0.56351 | 0.56351 | 0.0 | 4.70 Comm | 0.40271 | 0.40271 | 0.40271 | 0.0 | 3.36 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.0017004 | 0.0017004 | 0.0017004 | 0.0 | 0.01 Other | | 0.9028 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27746 ave 27746 max 27746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27746 Ave neighs/atom = 239.19 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685784 -232.81259 -232.81259 65.154107 -78.919617 4.4732984 269.90864 -232.81259 0 685800 -232.81399 -232.81399 5.9399961 -6.8330421 9.4259979 15.227033 -232.81399 0 685900 -232.81425 -232.81425 0.42208302 2.5684948 -3.0067273 1.7044815 -232.81425 0 686000 -232.81426 -232.81426 0.24244468 -0.36289324 1.1774139 -0.08718668 -232.81426 0 686100 -232.81426 -232.81426 0.51983741 1.4888735 -0.37065778 0.44129651 -232.81426 0 686200 -232.81426 -232.81426 0.35589877 0.19765474 0.58856382 0.28147775 -232.81426 0 686300 -232.81426 -232.81426 -0.251704 -0.12885536 -0.37090278 -0.25535388 -232.81426 0 686400 -232.81426 -232.81426 -0.0062253484 -0.1015997 -0.093430595 0.17635425 -232.81426 0 686500 -232.81426 -232.81426 -0.001144437 0.051897504 0.026796061 -0.082126876 -232.81426 0 686569 -232.81426 -232.81426 0.00018536634 0.0083144651 -0.0036414429 -0.0041169231 -232.81426 0 Loop time of 11.5593 on 1 procs for 785 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 = -232.812591739 -232.814260419 -232.814260419 Force two-norm initial, final = 0.629345 2.24551e-05 Force max component initial, final = 0.590652 1.82003e-05 Final line search alpha, max atom move = 1 1.82003e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7389 | 9.7389 | 9.7389 | 0.0 | 84.25 Neigh | 0.2944 | 0.2944 | 0.2944 | 0.0 | 2.55 Comm | 0.34266 | 0.34266 | 0.34266 | 0.0 | 2.96 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.022133 | 0.022133 | 0.022133 | 0.0 | 0.19 Other | | 1.161 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27698 ave 27698 max 27698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27698 Ave neighs/atom = 238.776 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 : 686569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686569 -232.77259 -232.77259 47.170172 -60.365658 5.8824108 195.99376 -232.77259 0 686600 -232.77337 -232.77337 7.3858757 9.8866831 2.177497 10.093447 -232.77337 0 686700 -232.77345 -232.77345 -0.20090716 0.1411207 0.32183215 -1.0656743 -232.77345 0 686800 -232.77345 -232.77345 0.41399916 -0.38135633 1.1720332 0.45132058 -232.77345 0 686900 -232.77345 -232.77345 0.11421741 0.11086697 0.37265061 -0.14086534 -232.77345 0 687000 -232.77345 -232.77345 0.013312288 0.029225287 -0.0019311506 0.012642728 -232.77345 0 687100 -232.77345 -232.77345 0.0012889858 0.016406488 -0.01103761 -0.0015019202 -232.77345 0 687200 -232.77345 -232.77345 -1.3119457e-05 -4.5848047e-06 -3.4352642e-05 -4.2092355e-07 -232.77345 0 687300 -232.77345 -232.77345 2.1395215e-06 1.3824966e-05 1.8417596e-05 -2.5823997e-05 -232.77345 0 687353 -232.77345 -232.77345 6.0386155e-09 5.1177506e-09 7.1409765e-09 5.8571194e-09 -232.77345 0 Loop time of 11.501 on 1 procs for 784 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 = -232.77259169 -232.773448007 -232.773448007 Force two-norm initial, final = 0.45863 3.43212e-11 Force max component initial, final = 0.428991 1.56319e-11 Final line search alpha, max atom move = 1 1.56319e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.247 | 10.247 | 10.247 | 0.0 | 89.10 Neigh | 0.27954 | 0.27954 | 0.27954 | 0.0 | 2.43 Comm | 0.23248 | 0.23248 | 0.23248 | 0.0 | 2.02 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.018019 | 0.018019 | 0.018019 | 0.0 | 0.16 Other | | 0.7236 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27702 ave 27702 max 27702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27702 Ave neighs/atom = 238.81 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 : 687353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687353 -232.74948 -232.74948 28.033179 -32.930837 3.0173736 114.013 -232.74948 0 687400 -232.74977 -232.74977 -0.65571989 0.26305761 0.43992619 -2.6701435 -232.74977 0 687500 -232.74978 -232.74978 0.35820805 -0.64673161 0.82703944 0.89431632 -232.74978 0 687600 -232.74978 -232.74978 0.22586331 0.058072131 0.20311481 0.41640299 -232.74978 0 687700 -232.74978 -232.74978 0.077850579 0.016284219 0.19328313 0.023984391 -232.74978 0 687800 -232.74978 -232.74978 0.053653668 0.060873318 0.033790397 0.066297288 -232.74978 0 687900 -232.74978 -232.74978 -0.00061082877 -0.00083480889 -0.00051517724 -0.00048250019 -232.74978 0 687955 -232.74978 -232.74978 5.119367e-05 2.7816107e-06 0.0003902066 -0.0002394072 -232.74978 0 Loop time of 8.79584 on 1 procs for 602 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 = -232.749480508 -232.749780562 -232.749780562 Force two-norm initial, final = 0.265484 1.10699e-06 Force max component initial, final = 0.24959 8.54277e-07 Final line search alpha, max atom move = 1 8.54277e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.816 | 7.816 | 7.816 | 0.0 | 88.86 Neigh | 0.2604 | 0.2604 | 0.2604 | 0.0 | 2.96 Comm | 0.23059 | 0.23059 | 0.23059 | 0.0 | 2.62 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0013096 | 0.0013096 | 0.0013096 | 0.0 | 0.01 Other | | 0.4873 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27650 ave 27650 max 27650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27650 Ave neighs/atom = 238.362 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 : 687955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687955 -232.74347 -232.74347 10.428856 -5.359833 1.9255706 34.720831 -232.74347 0 688000 -232.7435 -232.7435 0.3506228 1.0175282 0.93419084 -0.89985059 -232.7435 0 688100 -232.7435 -232.7435 0.38160836 0.38860554 -0.27620575 1.0324253 -232.7435 0 688200 -232.7435 -232.7435 0.31257489 0.2203678 -0.045510435 0.76286731 -232.7435 0 688300 -232.7435 -232.7435 -0.17440178 0.024517465 -0.26901766 -0.27870514 -232.7435 0 688400 -232.7435 -232.7435 -0.009012967 -0.024329564 -0.0037436669 0.0010343303 -232.7435 0 688500 -232.7435 -232.7435 0.00030045482 0.00022591074 0.00013396086 0.00054149287 -232.7435 0 688600 -232.7435 -232.7435 -3.9428078e-05 2.3095929e-05 -1.7418059e-05 -0.0001239621 -232.7435 0 688700 -232.7435 -232.7435 -7.0175113e-08 5.6469945e-07 5.1060997e-07 -1.2858348e-06 -232.7435 0 688736 -232.7435 -232.7435 -3.0485101e-08 -1.795958e-08 -4.3223733e-08 -3.027199e-08 -232.7435 0 Loop time of 11.1305 on 1 procs for 781 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 = -232.743471071 -232.743504627 -232.743504627 Force two-norm initial, final = 0.0790764 1.40914e-10 Force max component initial, final = 0.0760157 9.46342e-11 Final line search alpha, max atom move = 1 9.46342e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9392 | 9.9392 | 9.9392 | 0.0 | 89.30 Neigh | 0.067734 | 0.067734 | 0.067734 | 0.0 | 0.61 Comm | 0.26448 | 0.26448 | 0.26448 | 0.0 | 2.38 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.0016568 | 0.0016568 | 0.0016568 | 0.0 | 0.01 Other | | 0.857 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27660 ave 27660 max 27660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27660 Ave neighs/atom = 238.448 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 : 688736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688736 -232.75464 -232.75464 -10.523569 18.703639 -0.89100316 -49.383341 -232.75464 0 688800 -232.75472 -232.75472 -0.31313519 0.22171452 -1.7558538 0.59473374 -232.75472 0 688900 -232.75472 -232.75472 0.47739108 0.46234375 0.55109679 0.41873269 -232.75472 0 689000 -232.75472 -232.75472 -0.60463025 -0.57900779 -0.59405279 -0.64083018 -232.75472 0 689100 -232.75472 -232.75472 -0.0026302586 -0.016530207 0.016535072 -0.0078956413 -232.75472 0 689200 -232.75472 -232.75472 0.0081216937 -0.0049867394 0.013954842 0.015396979 -232.75472 0 689300 -232.75472 -232.75472 -0.0068227968 -0.017753708 0.0023237814 -0.0050384641 -232.75472 0 689400 -232.75472 -232.75472 0.011278223 0.0089764397 0.013942206 0.010916022 -232.75472 0 689500 -232.75472 -232.75472 -0.0010461147 -0.0012005485 -0.0056924643 0.0037546689 -232.75472 0 689563 -232.75472 -232.75472 7.8949399e-05 0.00016745315 3.046898e-05 3.8926064e-05 -232.75472 0 Loop time of 11.7977 on 1 procs for 827 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 = -232.754644961 -232.754717279 -232.754717279 Force two-norm initial, final = 0.118714 5.70927e-07 Force max component initial, final = 0.108121 3.66603e-07 Final line search alpha, max atom move = 1 3.66603e-07 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.512 | 10.512 | 10.512 | 0.0 | 89.10 Neigh | 0.13789 | 0.13789 | 0.13789 | 0.0 | 1.17 Comm | 0.42009 | 0.42009 | 0.42009 | 0.0 | 3.56 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0016911 | 0.0016911 | 0.0016911 | 0.0 | 0.01 Other | | 0.7256 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 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 : 689563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689563 -232.7828 -232.7828 -29.979003 39.975666 -0.95462792 -128.95805 -232.7828 0 689600 -232.78318 -232.78318 -2.8516059 0.31145507 -2.277792 -6.5884809 -232.78318 0 689700 -232.78321 -232.78321 0.01799864 0.25480998 -0.54685895 0.3460449 -232.78321 0 689800 -232.78321 -232.78321 0.38356163 0.8289623 -0.79826501 1.1199876 -232.78321 0 689900 -232.78321 -232.78321 0.078704223 -0.072072098 -0.026958329 0.33514309 -232.78321 0 690000 -232.78321 -232.78321 -0.0015325351 -0.00420096 -0.000697198 0.00030055264 -232.78321 0 690100 -232.78321 -232.78321 -0.00073925822 -0.0011885091 -0.001512809 0.00048354346 -232.78321 0 690200 -232.78321 -232.78321 -0.00047841607 -0.00020814739 -0.0012087373 -1.8363552e-05 -232.78321 0 690276 -232.78321 -232.78321 -2.4105938e-07 -7.5822848e-05 3.1322506e-05 4.3777163e-05 -232.78321 0 Loop time of 10.3813 on 1 procs for 713 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 = -232.782801104 -232.783211008 -232.783211008 Force two-norm initial, final = 0.302295 2.04543e-07 Force max component initial, final = 0.282332 1.65978e-07 Final line search alpha, max atom move = 1 1.65978e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2905 | 9.2905 | 9.2905 | 0.0 | 89.49 Neigh | 0.24611 | 0.24611 | 0.24611 | 0.0 | 2.37 Comm | 0.16562 | 0.16562 | 0.16562 | 0.0 | 1.60 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0014474 | 0.0014474 | 0.0014474 | 0.0 | 0.01 Other | | 0.6773 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27675 ave 27675 max 27675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27675 Ave neighs/atom = 238.578 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 : 690276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690276 -232.82781 -232.82781 -52.336617 59.624065 -8.356839 -208.27708 -232.82781 0 690300 -232.82871 -232.82871 -0.90512207 6.1641826 -37.360416 28.480867 -232.82871 0 690400 -232.82884 -232.82884 -1.3588291 -0.6574704 -4.2989785 0.87996148 -232.82884 0 690500 -232.82885 -232.82885 -0.1058513 1.2492899 -1.6696976 0.10285385 -232.82885 0 690600 -232.82885 -232.82885 0.69587985 1.1574059 0.83544779 0.094785872 -232.82885 0 690700 -232.82885 -232.82885 0.14760336 0.14227851 0.57279853 -0.27226695 -232.82885 0 690800 -232.82885 -232.82885 0.0077642058 0.0029464272 0.017769176 0.0025770144 -232.82885 0 690900 -232.82885 -232.82885 0.00017327517 8.7326857e-06 0.00062182562 -0.0001107328 -232.82885 0 691000 -232.82885 -232.82885 -6.2670212e-06 0.00014528524 -0.00015989735 -4.1889593e-06 -232.82885 0 691100 -232.82885 -232.82885 8.2436263e-08 1.6692329e-08 1.4539735e-07 8.5219112e-08 -232.82885 0 691149 -232.82885 -232.82885 2.9280151e-09 3.1275012e-09 3.6572897e-09 1.9992544e-09 -232.82885 0 Loop time of 13.0299 on 1 procs for 873 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 = -232.827808722 -232.828846508 -232.828846508 Force two-norm initial, final = 0.484976 1.25751e-11 Force max component initial, final = 0.455942 8.0052e-12 Final line search alpha, max atom move = 1 8.0052e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.292 | 11.292 | 11.292 | 0.0 | 86.66 Neigh | 0.49628 | 0.49628 | 0.49628 | 0.0 | 3.81 Comm | 0.31366 | 0.31366 | 0.31366 | 0.0 | 2.41 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.018149 | 0.018149 | 0.018149 | 0.0 | 0.14 Other | | 0.9099 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27706 ave 27706 max 27706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27706 Ave neighs/atom = 238.845 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691149 -232.88921 -232.88921 -69.340919 78.536654 -4.6733232 -281.88609 -232.88921 0 691200 -232.89099 -232.89099 -11.98783 -21.709906 -6.5375879 -7.7159974 -232.89099 0 691300 -232.89109 -232.89109 0.21265229 4.1576224 -6.3198039 2.8001383 -232.89109 0 691400 -232.8911 -232.8911 0.13467074 0.52752183 -0.9009826 0.77747299 -232.8911 0 691500 -232.8911 -232.8911 0.13960422 0.3829899 0.23911747 -0.2032947 -232.8911 0 691600 -232.8911 -232.8911 -0.024597546 -0.0060145062 0.027396227 -0.09517436 -232.8911 0 691700 -232.8911 -232.8911 -0.010798897 -0.036280088 -0.0018025575 0.0056859556 -232.8911 0 691800 -232.8911 -232.8911 0.0099366243 -0.020173197 0.01515316 0.03482991 -232.8911 0 691900 -232.8911 -232.8911 -8.4194216e-05 0.0023206479 -0.0013906209 -0.0011826097 -232.8911 0 692000 -232.8911 -232.8911 -1.6533408e-06 -1.1190363e-05 9.3266635e-06 -3.0963228e-06 -232.8911 0 692028 -232.8911 -232.8911 -1.7419403e-07 -4.1081385e-07 -2.5742603e-07 1.456578e-07 -232.8911 0 Loop time of 13.2555 on 1 procs for 879 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 = -232.889210517 -232.891100931 -232.891100931 Force two-norm initial, final = 0.654434 1.23031e-09 Force max component initial, final = 0.616973 8.98869e-10 Final line search alpha, max atom move = 1 8.98869e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.282 | 11.282 | 11.282 | 0.0 | 85.11 Neigh | 0.6897 | 0.6897 | 0.6897 | 0.0 | 5.20 Comm | 0.29357 | 0.29357 | 0.29357 | 0.0 | 2.21 Output | 0.020777 | 0.020777 | 0.020777 | 0.0 | 0.16 Modify | 0.001843 | 0.001843 | 0.001843 | 0.0 | 0.01 Other | | 0.9676 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27762 ave 27762 max 27762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27762 Ave neighs/atom = 239.328 Neighbor list builds = 126 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692028 -232.9662 -232.9662 -84.072782 95.469051 -3.8348445 -343.85255 -232.9662 0 692100 -232.96906 -232.96906 2.6233914 1.8305382 5.0669366 0.97269946 -232.96906 0 692200 -232.96909 -232.96909 -0.5624815 -0.89509018 -0.64784019 -0.14451414 -232.96909 0 692300 -232.96909 -232.96909 -0.023468225 0.051264885 -0.056154384 -0.065515177 -232.96909 0 692400 -232.96909 -232.96909 -0.0014157081 -0.002553939 -0.00012282749 -0.0015703576 -232.96909 0 692438 -232.96909 -232.96909 -0.0035441116 -0.023855612 0.014707375 -0.0014840978 -232.96909 0 Loop time of 6.33567 on 1 procs for 410 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 = -232.966197615 -232.96909479 -232.96909479 Force two-norm initial, final = 0.798325 6.31094e-05 Force max component initial, final = 0.752429 5.21806e-05 Final line search alpha, max atom move = 1 5.21806e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4795 | 5.4795 | 5.4795 | 0.0 | 86.49 Neigh | 0.32849 | 0.32849 | 0.32849 | 0.0 | 5.18 Comm | 0.12723 | 0.12723 | 0.12723 | 0.0 | 2.01 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.0213 | 0.0213 | 0.0213 | 0.0 | 0.34 Other | | 0.379 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27724 ave 27724 max 27724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27724 Ave neighs/atom = 239 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692438 -233.05731 -233.05731 -97.553348 106.93987 -3.2384299 -396.36149 -233.05731 0 692500 -233.06111 -233.06111 6.5984266 14.80102 -8.5091485 13.503408 -233.06111 0 692600 -233.06129 -233.06129 -1.3696784 1.7470243 -6.8139762 0.95791664 -233.06129 0 692700 -233.06131 -233.06131 0.71583151 0.29911151 1.5385459 0.3098371 -233.06131 0 692800 -233.06131 -233.06131 -0.12322928 -0.82798689 1.1959632 -0.73766413 -233.06131 0 692900 -233.06131 -233.06131 -0.044788602 -0.093299471 -0.041813657 0.00074732304 -233.06131 0 693000 -233.06131 -233.06131 -0.0081557298 0.01056601 -0.016710667 -0.018322532 -233.06131 0 693100 -233.06131 -233.06131 -7.7138838e-05 -0.00015428735 2.7044693e-05 -0.00010417386 -233.06131 0 693200 -233.06131 -233.06131 -7.4558061e-07 -1.5000267e-05 -9.8859497e-06 2.2649475e-05 -233.06131 0 693300 -233.06131 -233.06131 3.3504397e-09 1.2744448e-08 2.2093791e-08 -2.478692e-08 -233.06131 0 693334 -233.06131 -233.06131 8.4408528e-10 9.1855276e-09 8.5962886e-11 -6.7392346e-09 -233.06131 0 Loop time of 13.5578 on 1 procs for 896 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 = -233.057311698 -233.061306328 -233.061306328 Force two-norm initial, final = 0.918758 3.03424e-11 Force max component initial, final = 0.867091 2.00846e-11 Final line search alpha, max atom move = 1 2.00846e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.26 | 11.26 | 11.26 | 0.0 | 83.05 Neigh | 0.95001 | 0.95001 | 0.95001 | 0.0 | 7.01 Comm | 0.40185 | 0.40185 | 0.40185 | 0.0 | 2.96 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0018494 | 0.0018494 | 0.0018494 | 0.0 | 0.01 Other | | 0.9434 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27640 ave 27640 max 27640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27640 Ave neighs/atom = 238.276 Neighbor list builds = 140 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 : 693334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693334 -233.16047 -233.16047 -101.48151 118.5604 1.910655 -424.91557 -233.16047 0 693400 -233.16522 -233.16522 -17.042598 7.9545224 -44.23382 -14.848497 -233.16522 0 693500 -233.16535 -233.16535 -1.2743892 -2.2491112 -1.7671392 0.19308292 -233.16535 0 693600 -233.16535 -233.16535 -0.19938802 0.75754374 -0.11145969 -1.2442481 -233.16535 0 693700 -233.16535 -233.16535 0.024384112 0.28108954 -0.17202668 -0.035910522 -233.16535 0 693800 -233.16535 -233.16535 -0.085157618 -0.077916242 -0.090979754 -0.086576859 -233.16535 0 693900 -233.16536 -233.16536 0.056311716 0.073015453 0.058820553 0.03709914 -233.16536 0 694000 -233.16536 -233.16536 -0.0099874893 -0.016972201 -0.015499654 0.002509387 -233.16536 0 694100 -233.16536 -233.16536 -2.3613232e-05 0.00010934287 -0.00011209045 -6.8092122e-05 -233.16536 0 694200 -233.16536 -233.16536 -5.4181823e-06 -2.0491079e-06 -9.6285193e-06 -4.5769197e-06 -233.16536 0 694300 -233.16536 -233.16536 -2.7784822e-08 5.2181409e-08 -7.1628416e-08 -6.390746e-08 -233.16536 0 694400 -233.16536 -233.16536 -2.1720308e-10 -1.4046511e-11 -3.8970129e-10 -2.4786145e-10 -233.16536 0 694422 -233.16536 -233.16536 1.0846816e-09 2.1071808e-09 1.3815286e-09 -2.3466449e-10 -233.16536 0 Loop time of 15.99 on 1 procs for 1088 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 = -233.160470651 -233.16535501 -233.16535501 Force two-norm initial, final = 0.988427 5.64681e-12 Force max component initial, final = 0.929249 4.60575e-12 Final line search alpha, max atom move = 1 4.60575e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.046 | 14.046 | 14.046 | 0.0 | 87.84 Neigh | 0.4922 | 0.4922 | 0.4922 | 0.0 | 3.08 Comm | 0.3438 | 0.3438 | 0.3438 | 0.0 | 2.15 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.0023301 | 0.0023301 | 0.0023301 | 0.0 | 0.01 Other | | 1.105 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27663 ave 27663 max 27663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27663 Ave neighs/atom = 238.474 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694422 -233.27198 -233.27198 -105.64176 118.93123 10.864793 -446.7213 -233.27198 0 694500 -233.27741 -233.27741 -4.8634087 -2.0606996 -0.63683142 -11.892695 -233.27741 0 694600 -233.27752 -233.27752 -1.4926774 -2.027021 -0.33790755 -2.1131035 -233.27752 0 694700 -233.27752 -233.27752 0.96965936 0.10107434 1.7681766 1.0397272 -233.27752 0 694800 -233.27752 -233.27752 -0.060581881 -0.012473762 -0.13468723 -0.034584652 -233.27752 0 694900 -233.27752 -233.27752 -0.0072502251 -0.0048832076 -0.0027595 -0.014107968 -233.27752 0 695000 -233.27752 -233.27752 -0.0015148487 -0.014000625 0.01083413 -0.001378051 -233.27752 0 695056 -233.27752 -233.27752 2.8299741e-05 0.00012296689 -3.8089316e-05 2.1654316e-08 -233.27752 0 Loop time of 9.66845 on 1 procs for 634 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 = -233.271977686 -233.277524601 -233.277524601 Force two-norm initial, final = 1.03665 4.33645e-07 Force max component initial, final = 0.976599 2.68676e-07 Final line search alpha, max atom move = 1 2.68676e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1134 | 8.1134 | 8.1134 | 0.0 | 83.92 Neigh | 0.6908 | 0.6908 | 0.6908 | 0.0 | 7.14 Comm | 0.2813 | 0.2813 | 0.2813 | 0.0 | 2.91 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.01 Other | | 0.5814 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27663 ave 27663 max 27663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27663 Ave neighs/atom = 238.474 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695056 -233.38689 -233.38689 -113.25921 104.4455 15.840033 -460.06316 -233.38689 0 695100 -233.39256 -233.39256 -2.5661866 1.5481218 5.9754837 -15.222165 -233.39256 0 695200 -233.39279 -233.39279 -0.36776859 0.1506331 -0.3641184 -0.88982048 -233.39279 0 695300 -233.39279 -233.39279 1.2259485 0.14545516 1.9876932 1.5446973 -233.39279 0 695400 -233.39279 -233.39279 -0.0026028038 0.0092371711 -0.0018805214 -0.015165061 -233.39279 0 695500 -233.39279 -233.39279 -0.00072230325 -0.00036920346 0.04809098 -0.049888686 -233.39279 0 695600 -233.39279 -233.39279 0.0029933698 0.0039304531 0.0046820746 0.00036758174 -233.39279 0 695700 -233.39279 -233.39279 0.0020588716 0.0054343437 0.0030054345 -0.0022631633 -233.39279 0 695800 -233.39279 -233.39279 -3.7364903e-05 -9.7082497e-05 0.00062874612 -0.00064375834 -233.39279 0 695900 -233.39279 -233.39279 4.5466758e-08 -2.98136e-07 6.9747009e-07 -2.6293381e-07 -233.39279 0 696000 -233.39279 -233.39279 3.3045537e-09 7.6352889e-09 -2.0683276e-09 4.3466997e-09 -233.39279 0 696046 -233.39279 -233.39279 -1.350338e-09 -1.7457121e-09 2.1079289e-10 -2.5160948e-09 -233.39279 0 Loop time of 14.5042 on 1 procs for 990 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 = -233.386894103 -233.392794906 -233.392794906 Force two-norm initial, final = 1.05801 8.69775e-12 Force max component initial, final = 1.00542 5.49952e-12 Final line search alpha, max atom move = 1 5.49952e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.619 | 12.619 | 12.619 | 0.0 | 87.00 Neigh | 0.46241 | 0.46241 | 0.46241 | 0.0 | 3.19 Comm | 0.38965 | 0.38965 | 0.38965 | 0.0 | 2.69 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0020058 | 0.0020058 | 0.0020058 | 0.0 | 0.01 Other | | 1.031 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 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 : 696046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696046 -233.49922 -233.49922 -105.55084 88.434966 28.339766 -433.42727 -233.49922 0 696100 -233.5043 -233.5043 -10.858388 -38.214183 13.905029 -8.26601 -233.5043 0 696200 -233.50465 -233.50465 1.0865613 1.4491872 0.12022458 1.690272 -233.50465 0 696300 -233.50466 -233.50466 -0.0072192456 -0.62910549 0.42908887 0.17835888 -233.50466 0 696400 -233.50466 -233.50466 -0.47334633 -0.18018192 -0.87641448 -0.36344259 -233.50466 0 696500 -233.50466 -233.50466 -0.030194177 -0.019459399 -0.057236126 -0.013887004 -233.50466 0 696600 -233.50466 -233.50466 -0.00037476269 0.029712716 0.049114069 -0.079951073 -233.50466 0 696651 -233.50466 -233.50466 0.006131445 -0.032843552 0.012666262 0.038571625 -233.50466 0 Loop time of 9.41175 on 1 procs for 605 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 = -233.499218301 -233.504664353 -233.504664353 Force two-norm initial, final = 0.994523 0.000116302 Force max component initial, final = 0.94688 8.42791e-05 Final line search alpha, max atom move = 1 8.42791e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9288 | 7.9288 | 7.9288 | 0.0 | 84.24 Neigh | 0.55401 | 0.55401 | 0.55401 | 0.0 | 5.89 Comm | 0.28178 | 0.28178 | 0.28178 | 0.0 | 2.99 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.01 Other | | 0.6457 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27637 ave 27637 max 27637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27637 Ave neighs/atom = 238.25 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696651 -233.60102 -233.60102 -95.107645 57.640468 41.698213 -384.66161 -233.60102 0 696700 -233.6051 -233.6051 4.4910774 -1.8721931 11.6866 3.6588254 -233.6051 0 696800 -233.60537 -233.60537 2.5690109 1.5010956 -0.69573502 6.9016721 -233.60537 0 696900 -233.60537 -233.60537 0.2857722 0.86785078 -0.12422926 0.11369509 -233.60537 0 697000 -233.60537 -233.60537 0.039225232 0.037476425 0.050112724 0.030086547 -233.60537 0 697100 -233.60537 -233.60537 -0.0014537882 0.00069160651 -0.0080483154 0.0029953441 -233.60537 0 697200 -233.60537 -233.60537 -0.0017052498 -0.0012240014 -0.0028493385 -0.0010424097 -233.60537 0 697300 -233.60537 -233.60537 -0.00032365187 -0.00073090211 0.00053376112 -0.00077381462 -233.60537 0 697400 -233.60537 -233.60537 7.709419e-06 0.00013018944 -0.00011211729 5.0561127e-06 -233.60537 0 697500 -233.60537 -233.60537 -1.1072483e-08 -9.3293104e-08 2.0639232e-08 3.9436421e-08 -233.60537 0 697600 -233.60537 -233.60537 1.506408e-08 1.233001e-08 1.8633665e-08 1.4228566e-08 -233.60537 0 Loop time of 14.1845 on 1 procs for 949 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 = -233.601020234 -233.605374321 -233.605374321 Force two-norm initial, final = 0.878243 5.80248e-11 Force max component initial, final = 0.840075 4.06838e-11 Final line search alpha, max atom move = 1 4.06838e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.342 | 12.342 | 12.342 | 0.0 | 87.01 Neigh | 0.53124 | 0.53124 | 0.53124 | 0.0 | 3.75 Comm | 0.32897 | 0.32897 | 0.32897 | 0.0 | 2.32 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.018477 | 0.018477 | 0.018477 | 0.0 | 0.13 Other | | 0.9632 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27642 ave 27642 max 27642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27642 Ave neighs/atom = 238.293 Neighbor list builds = 112 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 : 697600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697600 -233.68372 -233.68372 -79.520698 17.789965 58.626659 -314.97872 -233.68372 0 697700 -233.68648 -233.68648 7.4770046 7.0386017 18.514082 -3.1216703 -233.68648 0 697800 -233.68659 -233.68659 -2.1218484 -0.39882805 -4.3292949 -1.6374223 -233.68659 0 697900 -233.6866 -233.6866 0.38843227 0.2197549 0.41184339 0.53369853 -233.6866 0 698000 -233.6866 -233.6866 -0.039706593 0.027282334 -0.055796657 -0.090605457 -233.6866 0 698100 -233.6866 -233.6866 -0.023302383 -0.00361464 -0.026240322 -0.040052186 -233.6866 0 698144 -233.6866 -233.6866 -0.0041098272 0.0005077718 -0.0048226453 -0.008014608 -233.6866 0 Loop time of 9.31526 on 1 procs for 544 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 = -233.683718875 -233.686598618 -233.686598618 Force two-norm initial, final = 0.719816 2.7706e-05 Force max component initial, final = 0.687708 1.75012e-05 Final line search alpha, max atom move = 1 1.75012e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0203 | 7.0203 | 7.0203 | 0.0 | 75.36 Neigh | 1.4769 | 1.4769 | 1.4769 | 0.0 | 15.86 Comm | 0.28293 | 0.28293 | 0.28293 | 0.0 | 3.04 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.01 Other | | 0.5337 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27646 ave 27646 max 27646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27646 Ave neighs/atom = 238.328 Neighbor list builds = 252 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 : 698144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698144 -233.74004 -233.74004 -51.467042 -26.887526 80.540621 -208.05422 -233.74004 0 698200 -233.74131 -233.74131 -4.7078393 -5.3190192 -8.6455996 -0.15889895 -233.74131 0 698300 -233.74136 -233.74136 0.22126914 0.15076188 1.8180525 -1.3050069 -233.74136 0 698400 -233.74136 -233.74136 0.56491867 -0.12220953 1.8190213 -0.0020557938 -233.74136 0 698500 -233.74136 -233.74136 0.042484357 0.058313754 0.32775689 -0.25861758 -233.74136 0 698600 -233.74136 -233.74136 0.12860219 0.38086906 0.0045928163 0.00034468235 -233.74136 0 698700 -233.74136 -233.74136 0.048403123 0.13809365 0.044703437 -0.037587722 -233.74136 0 698800 -233.74136 -233.74136 0.055203863 0.11206948 0.071889475 -0.018347365 -233.74136 0 698900 -233.74136 -233.74136 8.5264096e-05 0.00017205167 0.00020826768 -0.00012452706 -233.74136 0 698918 -233.74136 -233.74136 0.0010442467 -0.0020642503 0.0023166965 0.0028802937 -233.74136 0 Loop time of 11.6095 on 1 procs for 774 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 = -233.740039159 -233.74136188 -233.74136188 Force two-norm initial, final = 0.503286 9.49442e-06 Force max component initial, final = 0.454158 6.28801e-06 Final line search alpha, max atom move = 1 6.28801e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.31 | 10.31 | 10.31 | 0.0 | 88.81 Neigh | 0.51208 | 0.51208 | 0.51208 | 0.0 | 4.41 Comm | 0.12791 | 0.12791 | 0.12791 | 0.0 | 1.10 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.01 Other | | 0.6577 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27643 ave 27643 max 27643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27643 Ave neighs/atom = 238.302 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698918 -233.76554 -233.76554 -22.147435 -77.242839 99.157469 -88.356936 -233.76554 0 699000 -233.76583 -233.76583 0.76907533 0.95584411 1.0283553 0.32302657 -233.76583 0 699100 -233.76583 -233.76583 0.24526463 0.91454566 -0.751628 0.57287624 -233.76583 0 699200 -233.76583 -233.76583 -0.12278832 0.079473777 0.020196294 -0.46803502 -233.76583 0 699300 -233.76583 -233.76583 0.028491766 0.019960778 0.028408493 0.037106028 -233.76583 0 699400 -233.76583 -233.76583 -0.00082255532 0.0070539595 -0.011246079 0.0017244531 -233.76583 0 699500 -233.76583 -233.76583 0.00027345608 0.0094483562 -0.0063792621 -0.0022487259 -233.76583 0 699600 -233.76583 -233.76583 5.3458185e-05 9.5119449e-05 8.4352072e-05 -1.9096967e-05 -233.76583 0 699700 -233.76583 -233.76583 -4.8594087e-10 8.6099306e-10 6.931343e-10 -3.01195e-09 -233.76583 0 699800 -233.76583 -233.76583 4.6027679e-09 5.816427e-09 2.777451e-09 5.2144255e-09 -233.76583 0 699813 -233.76583 -233.76583 -2.0972214e-09 -2.4663977e-09 -4.7642432e-10 -3.3488422e-09 -233.76583 0 Loop time of 12.9479 on 1 procs for 895 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 = -233.765538167 -233.76583483 -233.76583483 Force two-norm initial, final = 0.339401 9.67179e-12 Force max component initial, final = 0.21642 7.30947e-12 Final line search alpha, max atom move = 1 7.30947e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.688 | 11.688 | 11.688 | 0.0 | 90.27 Neigh | 0.18202 | 0.18202 | 0.18202 | 0.0 | 1.41 Comm | 0.40703 | 0.40703 | 0.40703 | 0.0 | 3.14 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0019021 | 0.0019021 | 0.0019021 | 0.0 | 0.01 Other | | 0.6685 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27635 ave 27635 max 27635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27635 Ave neighs/atom = 238.233 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 : 699813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699813 -233.76027 -233.76027 4.7852158 -118.88431 109.66129 23.578666 -233.76027 0 699900 -233.76037 -233.76037 -0.57697945 -3.089264 -0.42521833 1.783544 -233.76037 0 700000 -233.76037 -233.76037 -0.46855063 1.0658977 -0.81420452 -1.6573451 -233.76037 0 700100 -233.76037 -233.76037 0.019535953 -0.003151296 0.039118849 0.022640306 -233.76037 0 700200 -233.76037 -233.76037 0.0055139465 -0.071103565 0.066978288 0.020667117 -233.76037 0 700256 -233.76037 -233.76037 0.002437713 0.0028239864 0.0035096218 0.00097953082 -233.76037 0 Loop time of 6.4878 on 1 procs for 443 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 = -233.760274153 -233.76037451 -233.76037451 Force two-norm initial, final = 0.35737 1.28731e-05 Force max component initial, final = 0.259461 7.6582e-06 Final line search alpha, max atom move = 1 7.6582e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5033 | 5.5033 | 5.5033 | 0.0 | 84.82 Neigh | 0.15054 | 0.15054 | 0.15054 | 0.0 | 2.32 Comm | 0.27797 | 0.27797 | 0.27797 | 0.0 | 4.28 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.01 Other | | 0.555 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27631 ave 27631 max 27631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27631 Ave neighs/atom = 238.198 Neighbor list builds = 31 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700256 -233.72863 -233.72863 32.641081 -148.28601 118.04254 128.16672 -233.72863 0 700300 -233.72915 -233.72915 -9.9406674 -6.389719 -5.3205745 -18.111709 -233.72915 0 700400 -233.72917 -233.72917 -0.72681798 -0.5293534 0.1106405 -1.761741 -233.72917 0 700500 -233.72917 -233.72917 0.42699156 0.5255565 0.80230697 -0.046888792 -233.72917 0 700600 -233.72918 -233.72918 -0.052174701 -0.25027205 -0.080605872 0.17435382 -233.72918 0 700700 -233.72918 -233.72918 0.14121882 0.3050372 0.19057505 -0.071955809 -233.72918 0 700800 -233.72918 -233.72918 0.0027134371 -0.0028566201 0.017697797 -0.0067008657 -233.72918 0 700900 -233.72918 -233.72918 2.2494158e-05 1.9972446e-05 1.9574975e-05 2.7935053e-05 -233.72918 0 701000 -233.72918 -233.72918 -6.684362e-06 -6.5645143e-06 -6.6854372e-06 -6.8031345e-06 -233.72918 0 701100 -233.72918 -233.72918 1.9588885e-09 3.5801563e-09 1.5139113e-09 7.8259789e-10 -233.72918 0 701104 -233.72918 -233.72918 1.2813558e-09 1.7291343e-09 -9.9547222e-11 2.2144804e-09 -233.72918 0 Loop time of 12.4667 on 1 procs for 848 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 = -233.728628244 -233.729175258 -233.729175258 Force two-norm initial, final = 0.504089 1.45413e-11 Force max component initial, final = 0.323633 4.83277e-12 Final line search alpha, max atom move = 1 4.83277e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.896 | 10.896 | 10.896 | 0.0 | 87.40 Neigh | 0.36963 | 0.36963 | 0.36963 | 0.0 | 2.96 Comm | 0.23195 | 0.23195 | 0.23195 | 0.0 | 1.86 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.023033 | 0.023033 | 0.023033 | 0.0 | 0.18 Other | | 0.9461 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27621 ave 27621 max 27621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27621 Ave neighs/atom = 238.112 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 : 701104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701104 -233.67791 -233.67791 50.739643 -170.08191 118.58883 203.712 -233.67791 0 701200 -233.67913 -233.67913 -4.8348477 -12.621516 -4.8868384 3.0038112 -233.67913 0 701300 -233.67914 -233.67914 -0.01107992 -0.16821323 -0.056853216 0.19182669 -233.67914 0 701400 -233.67914 -233.67914 -0.30057842 -0.2702101 0.12297561 -0.75450077 -233.67914 0 701500 -233.67914 -233.67914 -0.0016910386 -0.029385522 0.0054968195 0.018815587 -233.67914 0 701600 -233.67914 -233.67914 -0.0018005253 0.018048238 -0.0018633892 -0.021586424 -233.67914 0 701700 -233.67914 -233.67914 -0.00033144811 -0.0012788995 -0.00021491721 0.00049947242 -233.67914 0 701800 -233.67914 -233.67914 -2.9107142e-05 2.3528357e-05 -5.1845849e-05 -5.9003936e-05 -233.67914 0 701872 -233.67914 -233.67914 1.6041249e-08 1.1007116e-08 6.7392567e-09 3.0377375e-08 -233.67914 0 Loop time of 11.5499 on 1 procs for 768 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 = -233.677910836 -233.679143048 -233.679143048 Force two-norm initial, final = 0.643624 8.7154e-11 Force max component initial, final = 0.444636 6.62972e-11 Final line search alpha, max atom move = 1 6.62972e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.01 | 10.01 | 10.01 | 0.0 | 86.67 Neigh | 0.68324 | 0.68324 | 0.68324 | 0.0 | 5.92 Comm | 0.26233 | 0.26233 | 0.26233 | 0.0 | 2.27 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0015824 | 0.0015824 | 0.0015824 | 0.0 | 0.01 Other | | 0.5924 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701872 -233.61647 -233.61647 61.889858 -177.87375 115.01269 248.53064 -233.61647 0 701900 -233.61809 -233.61809 -9.5440616 -23.540081 5.1875755 -10.27968 -233.61809 0 702000 -233.61823 -233.61823 0.037877385 0.083796548 -0.093782425 0.12361803 -233.61823 0 702100 -233.61823 -233.61823 -0.079179224 0.38962069 -0.54035583 -0.08680253 -233.61823 0 702200 -233.61823 -233.61823 0.040480057 -0.15905145 0.075916476 0.20457514 -233.61823 0 702300 -233.61823 -233.61823 -0.021340391 0.085573934 0.0048097131 -0.15440482 -233.61823 0 702303 -233.61823 -233.61823 -0.00084420326 -0.0076699958 0.015227643 -0.010090257 -233.61823 0 Loop time of 6.48931 on 1 procs for 431 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 = -233.616473295 -233.618227421 -233.618227421 Force two-norm initial, final = 0.724895 5.82173e-05 Force max component initial, final = 0.542528 3.324e-05 Final line search alpha, max atom move = 1 3.324e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.68 | 5.68 | 5.68 | 0.0 | 87.53 Neigh | 0.35628 | 0.35628 | 0.35628 | 0.0 | 5.49 Comm | 0.1267 | 0.1267 | 0.1267 | 0.0 | 1.95 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.01 Other | | 0.3252 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27625 ave 27625 max 27625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27625 Ave neighs/atom = 238.147 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 : 702303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702303 -233.55213 -233.55213 64.255148 -173.93493 103.00547 263.6949 -233.55213 0 702400 -233.55403 -233.55403 1.7598999 4.9901144 -1.5209362 1.8105215 -233.55403 0 702500 -233.55405 -233.55405 -0.47088673 -0.72308884 0.79127871 -1.4808501 -233.55405 0 702600 -233.55405 -233.55405 0.83304652 0.51139056 1.4896248 0.49812414 -233.55405 0 702700 -233.55405 -233.55405 0.085683422 0.05545083 0.06413118 0.13746826 -233.55405 0 702800 -233.55405 -233.55405 0.081176119 0.049130121 0.059255085 0.13514315 -233.55405 0 702900 -233.55405 -233.55405 -0.053768209 -0.0034672335 -0.011315045 -0.14652235 -233.55405 0 703000 -233.55405 -233.55405 -0.036621242 -0.024987704 -0.031981975 -0.052894046 -233.55405 0 703100 -233.55405 -233.55405 0.0044634464 0.004030565 0.00064148519 0.0087182891 -233.55405 0 703200 -233.55405 -233.55405 -0.00015972 -7.2571514e-05 -0.00017952806 -0.00022706044 -233.55405 0 703300 -233.55405 -233.55405 2.5213273e-06 3.4592055e-06 1.2966468e-06 2.8081297e-06 -233.55405 0 703400 -233.55405 -233.55405 1.8459107e-08 1.2318508e-08 9.6393444e-10 4.209488e-08 -233.55405 0 703500 -233.55405 -233.55405 -1.8931699e-09 -4.7018454e-09 1.241151e-08 -1.3389174e-08 -233.55405 0 703531 -233.55405 -233.55405 4.3343182e-09 6.4708029e-09 -3.1024316e-10 6.842395e-09 -233.55405 0 Loop time of 17.9933 on 1 procs for 1228 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 = -233.552132717 -233.554052809 -233.554052809 Force two-norm initial, final = 0.738566 2.36825e-11 Force max component initial, final = 0.575723 1.49374e-11 Final line search alpha, max atom move = 1 1.49374e-11 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.661 | 15.661 | 15.661 | 0.0 | 87.04 Neigh | 0.57356 | 0.57356 | 0.57356 | 0.0 | 3.19 Comm | 0.43007 | 0.43007 | 0.43007 | 0.0 | 2.39 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.039253 | 0.039253 | 0.039253 | 0.0 | 0.22 Other | | 1.289 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27775 ave 27775 max 27775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27775 Ave neighs/atom = 239.44 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 : 703531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703531 -233.49127 -233.49127 61.478097 -157.07411 88.823529 252.68487 -233.49127 0 703600 -233.49298 -233.49298 7.5055402 5.9613568 17.131919 -0.57665518 -233.49298 0 703700 -233.493 -233.493 -0.14853084 0.021782777 -0.15409444 -0.31328086 -233.493 0 703800 -233.493 -233.493 -0.31311993 -0.25691685 -0.54129628 -0.14114664 -233.493 0 703900 -233.493 -233.493 0.79217179 0.20839191 2.00629 0.1618335 -233.493 0 704000 -233.493 -233.493 0.13855152 0.047471659 0.15709467 0.21108823 -233.493 0 704100 -233.493 -233.493 0.022855431 0.017557004 0.031925175 0.019084114 -233.493 0 704200 -233.493 -233.493 0.020152646 0.051570429 0.001375928 0.0075115812 -233.493 0 704300 -233.493 -233.493 -0.0002397883 0.0007295916 -0.00075136977 -0.00069758672 -233.493 0 704400 -233.493 -233.493 4.1572537e-06 -1.1487007e-05 -1.886342e-06 2.5845111e-05 -233.493 0 704500 -233.493 -233.493 -7.5657972e-08 -1.8997547e-07 -2.154335e-07 1.7843505e-07 -233.493 0 704540 -233.493 -233.493 2.2355709e-09 5.7346562e-09 2.6296586e-09 -1.6576021e-09 -233.493 0 Loop time of 14.7394 on 1 procs for 1009 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 = -233.491270758 -233.492999509 -233.492999509 Force two-norm initial, final = 0.690784 2.48737e-11 Force max component initial, final = 0.551782 1.25277e-11 Final line search alpha, max atom move = 1 1.25277e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.917 | 12.917 | 12.917 | 0.0 | 87.64 Neigh | 0.40951 | 0.40951 | 0.40951 | 0.0 | 2.78 Comm | 0.45113 | 0.45113 | 0.45113 | 0.0 | 3.06 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.022539 | 0.022539 | 0.022539 | 0.0 | 0.15 Other | | 0.9388 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27799 ave 27799 max 27799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27799 Ave neighs/atom = 239.647 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 : 704540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704540 -233.43843 -233.43843 56.234036 -126.84277 72.592894 222.95198 -233.43843 0 704600 -233.4397 -233.4397 -1.218051 8.8422889 -10.79733 -1.6991116 -233.4397 0 704700 -233.43974 -233.43974 0.58769605 0.74942806 0.80189654 0.21176355 -233.43974 0 704800 -233.43974 -233.43974 0.3355896 -0.13175565 0.20021765 0.9383068 -233.43974 0 704900 -233.43974 -233.43974 -0.0098745082 -0.063215594 0.040853602 -0.0072615324 -233.43974 0 705000 -233.43974 -233.43974 -0.00015558781 -6.3704252e-05 -0.00025056582 -0.00015249335 -233.43974 0 705100 -233.43974 -233.43974 -2.0223063e-06 2.5215384e-06 -6.1593916e-06 -2.4290658e-06 -233.43974 0 705200 -233.43974 -233.43974 -4.2344697e-08 -7.0449789e-07 4.2036472e-07 1.5709908e-07 -233.43974 0 705291 -233.43974 -233.43974 8.8577321e-10 1.8336442e-09 8.4179814e-10 -1.8122734e-11 -233.43974 0 Loop time of 11.1194 on 1 procs for 751 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 = -233.438431125 -233.439741232 -233.439741232 Force two-norm initial, final = 0.593534 7.62081e-12 Force max component initial, final = 0.486936 4.00608e-12 Final line search alpha, max atom move = 1 4.00608e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7564 | 9.7564 | 9.7564 | 0.0 | 87.74 Neigh | 0.38222 | 0.38222 | 0.38222 | 0.0 | 3.44 Comm | 0.28038 | 0.28038 | 0.28038 | 0.0 | 2.52 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0015688 | 0.0015688 | 0.0015688 | 0.0 | 0.01 Other | | 0.6986 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27816 ave 27816 max 27816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27816 Ave neighs/atom = 239.793 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 : 705291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705291 -233.39686 -233.39686 42.060066 -97.050946 52.81098 170.42016 -233.39686 0 705300 -233.39745 -233.39745 -47.733179 -14.084446 -125.2429 -3.8721914 -233.39745 0 705400 -233.39766 -233.39766 0.2292018 0.51878919 -0.62057334 0.78938957 -233.39766 0 705500 -233.39767 -233.39767 -0.28790396 -0.32741042 -0.39169164 -0.14460983 -233.39767 0 705600 -233.39767 -233.39767 -0.0014029835 -0.0024428977 -0.0035272075 0.0017611547 -233.39767 0 705700 -233.39767 -233.39767 -9.604376e-05 -0.00010107901 -9.4179691e-05 -9.2872574e-05 -233.39767 0 705741 -233.39767 -233.39767 5.6525029e-06 7.2859235e-06 7.6503764e-06 2.021209e-06 -233.39767 0 Loop time of 6.71745 on 1 procs for 450 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 = -233.39686297 -233.397667195 -233.397667195 Force two-norm initial, final = 0.452762 2.35182e-08 Force max component initial, final = 0.372261 1.67121e-08 Final line search alpha, max atom move = 1 1.67121e-08 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8487 | 5.8487 | 5.8487 | 0.0 | 87.07 Neigh | 0.3432 | 0.3432 | 0.3432 | 0.0 | 5.11 Comm | 0.25013 | 0.25013 | 0.25013 | 0.0 | 3.72 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.01 Other | | 0.2743 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27820 ave 27820 max 27820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27820 Ave neighs/atom = 239.828 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 : 705741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705741 -233.36894 -233.36894 24.092298 -67.036815 33.546402 105.76731 -233.36894 0 705800 -233.36928 -233.36928 1.7336488 3.1489389 2.2852173 -0.23320972 -233.36928 0 705900 -233.36929 -233.36929 0.97317774 2.1092043 -0.245233 1.0555619 -233.36929 0 706000 -233.36929 -233.36929 -0.0014748167 0.036753624 -0.0043034737 -0.036874601 -233.36929 0 706100 -233.36929 -233.36929 0.068272198 0.044018514 0.089944683 0.070853397 -233.36929 0 706200 -233.36929 -233.36929 0.00017575967 0.00042099928 -0.00012210336 0.00022838308 -233.36929 0 706300 -233.36929 -233.36929 -4.4710893e-07 4.1870777e-06 1.5564605e-06 -7.0848651e-06 -233.36929 0 706400 -233.36929 -233.36929 7.6523926e-09 -4.7711798e-10 -6.5667693e-10 2.4090973e-08 -233.36929 0 706500 -233.36929 -233.36929 -3.6705394e-09 -3.0065428e-09 -6.590692e-09 -1.4143833e-09 -233.36929 0 706600 -233.36929 -233.36929 1.8258272e-09 1.8169912e-09 9.922537e-10 2.6682368e-09 -233.36929 0 706611 -233.36929 -233.36929 -1.7763004e-10 -5.8018377e-10 -9.3932895e-10 9.8662258e-10 -233.36929 0 Loop time of 12.6076 on 1 procs for 870 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 = -233.368942612 -233.369294286 -233.369294286 Force two-norm initial, final = 0.289636 4.54744e-12 Force max component initial, final = 0.231064 2.15534e-12 Final line search alpha, max atom move = 1 2.15534e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.26 | 11.26 | 11.26 | 0.0 | 89.31 Neigh | 0.26819 | 0.26819 | 0.26819 | 0.0 | 2.13 Comm | 0.31376 | 0.31376 | 0.31376 | 0.0 | 2.49 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.0018189 | 0.0018189 | 0.0018189 | 0.0 | 0.01 Other | | 0.7637 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27849 ave 27849 max 27849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27849 Ave neighs/atom = 240.078 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 : 706611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706611 -233.35607 -233.35607 9.6005448 -34.844583 14.023265 49.622952 -233.35607 0 706700 -233.35615 -233.35615 -0.19015161 0.72959847 -0.43582259 -0.86423072 -233.35615 0 706800 -233.35615 -233.35615 -0.31796761 -0.59365572 -0.13620461 -0.22404249 -233.35615 0 706900 -233.35615 -233.35615 -0.0050413956 0.019321427 -0.0017900486 -0.032655565 -233.35615 0 707000 -233.35615 -233.35615 -0.0032830279 -0.0030269698 -0.0055663306 -0.0012557835 -233.35615 0 707100 -233.35615 -233.35615 -0.0044240784 0.0024132657 -0.015761397 7.5896016e-05 -233.35615 0 707200 -233.35615 -233.35615 -1.5575853e-05 -7.4168342e-05 -4.4487286e-05 7.1928068e-05 -233.35615 0 707300 -233.35615 -233.35615 -7.7126888e-06 -1.3014151e-05 6.0929646e-06 -1.621688e-05 -233.35615 0 707307 -233.35615 -233.35615 4.7935696e-06 5.2744616e-06 1.1794439e-05 -2.6881922e-06 -233.35615 0 Loop time of 9.96907 on 1 procs for 696 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 = -233.356068451 -233.356151381 -233.356151381 Force two-norm initial, final = 0.139003 2.89666e-08 Force max component initial, final = 0.108416 2.57688e-08 Final line search alpha, max atom move = 1 2.57688e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9633 | 8.9633 | 8.9633 | 0.0 | 89.91 Neigh | 0.084759 | 0.084759 | 0.084759 | 0.0 | 0.85 Comm | 0.19652 | 0.19652 | 0.19652 | 0.0 | 1.97 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0014048 | 0.0014048 | 0.0014048 | 0.0 | 0.01 Other | | 0.7229 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27859 ave 27859 max 27859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27859 Ave neighs/atom = 240.164 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 : 707307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707307 -233.35871 -233.35871 -2.6469811 10.658382 -2.2490357 -16.35029 -233.35871 0 707400 -233.35872 -233.35872 -0.044606583 -0.22152682 0.31715642 -0.22944935 -233.35872 0 707500 -233.35872 -233.35872 -0.1917854 -0.011022538 -0.36858813 -0.19574555 -233.35872 0 707600 -233.35872 -233.35872 -0.0045151271 -0.0051977849 -0.00429021 -0.0040573864 -233.35872 0 707700 -233.35872 -233.35872 0.00343916 0.0050475004 0.001924366 0.0033456137 -233.35872 0 707759 -233.35872 -233.35872 -1.1419771e-05 -4.1438171e-06 -2.0136313e-05 -9.9791819e-06 -233.35872 0 Loop time of 6.4411 on 1 procs for 452 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 = -233.358709919 -233.358718813 -233.358718813 Force two-norm initial, final = 0.0440628 4.99966e-08 Force max component initial, final = 0.0357234 4.39952e-08 Final line search alpha, max atom move = 1 4.39952e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9156 | 5.9156 | 5.9156 | 0.0 | 91.84 Neigh | 0.048935 | 0.048935 | 0.048935 | 0.0 | 0.76 Comm | 0.10457 | 0.10457 | 0.10457 | 0.0 | 1.62 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.01 Other | | 0.371 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 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 : 707759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707759 -233.37671 -233.37671 -16.253678 44.966249 -21.623299 -72.103983 -233.37671 0 707800 -233.37685 -233.37685 -2.1585839 -6.7018914 1.8847451 -1.6586053 -233.37685 0 707900 -233.37686 -233.37686 0.97201626 1.6549304 0.79222819 0.46889017 -233.37686 0 708000 -233.37686 -233.37686 0.24289475 0.68952936 0.10293029 -0.063775405 -233.37686 0 708100 -233.37686 -233.37686 0.68255873 0.82751683 0.38479211 0.83536726 -233.37686 0 708200 -233.37686 -233.37686 0.04461616 0.018263711 0.07890297 0.036681798 -233.37686 0 708300 -233.37686 -233.37686 0.00092440141 0.016112791 -0.0057553994 -0.0075841878 -233.37686 0 708400 -233.37686 -233.37686 0.017728292 0.026636698 0.0080561435 0.018492034 -233.37686 0 708500 -233.37686 -233.37686 -6.3770968e-06 -0.0019138565 0.0015118661 0.00038285908 -233.37686 0 708600 -233.37686 -233.37686 -1.5216183e-07 2.7117387e-06 -2.4981767e-06 -6.7004752e-07 -233.37686 0 708700 -233.37686 -233.37686 1.0335298e-07 6.3100657e-08 1.1699825e-07 1.2996003e-07 -233.37686 0 708800 -233.37686 -233.37686 8.240983e-10 -2.4562064e-10 1.0854963e-09 1.6324192e-09 -233.37686 0 708801 -233.37686 -233.37686 -4.2906105e-09 9.0022058e-11 -8.617523e-09 -4.3443305e-09 -233.37686 0 Loop time of 14.9805 on 1 procs for 1042 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 = -233.3767128 -233.376863028 -233.376863028 Force two-norm initial, final = 0.195398 2.27831e-11 Force max component initial, final = 0.157537 1.88278e-11 Final line search alpha, max atom move = 1 1.88278e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.364 | 13.364 | 13.364 | 0.0 | 89.21 Neigh | 0.10637 | 0.10637 | 0.10637 | 0.0 | 0.71 Comm | 0.27709 | 0.27709 | 0.27709 | 0.0 | 1.85 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.022591 | 0.022591 | 0.022591 | 0.0 | 0.15 Other | | 1.21 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27881 ave 27881 max 27881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27881 Ave neighs/atom = 240.353 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 : 708801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708801 -233.40936 -233.40936 -33.16745 71.342963 -38.926202 -131.91911 -233.40936 0 708900 -233.40984 -233.40984 1.2516982 2.034194 0.54534477 1.1755559 -233.40984 0 709000 -233.40984 -233.40984 0.059386198 0.012857335 0.021198813 0.14410245 -233.40984 0 709100 -233.40984 -233.40984 0.016871594 -0.035792338 0.15518235 -0.068775236 -233.40984 0 709200 -233.40984 -233.40984 0.13825359 0.29305169 -0.0067648355 0.12847391 -233.40984 0 709300 -233.40984 -233.40984 0.0011176474 -0.00087906997 0.0058512977 -0.0016192855 -233.40984 0 709400 -233.40984 -233.40984 0.001305187 -0.0060277697 0.012826773 -0.0028834426 -233.40984 0 709500 -233.40984 -233.40984 0.0003767554 -9.3396876e-05 0.00084414099 0.00037952207 -233.40984 0 709535 -233.40984 -233.40984 -0.00077821296 0.00073517384 -0.00062984984 -0.0024399629 -233.40984 0 Loop time of 10.908 on 1 procs for 734 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 = -233.409361889 -233.409842745 -233.409842745 Force two-norm initial, final = 0.345393 5.81921e-06 Force max component initial, final = 0.288211 5.33095e-06 Final line search alpha, max atom move = 1 5.33095e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5891 | 9.5891 | 9.5891 | 0.0 | 87.91 Neigh | 0.45516 | 0.45516 | 0.45516 | 0.0 | 4.17 Comm | 0.20706 | 0.20706 | 0.20706 | 0.0 | 1.90 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.01 Other | | 0.6548 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 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 : 709535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709535 -233.4548 -233.4548 -46.752519 102.22087 -57.96007 -184.51836 -233.4548 0 709600 -233.4557 -233.4557 3.6378114 10.483959 2.2129017 -1.783426 -233.4557 0 709700 -233.45574 -233.45574 1.261268 2.2298329 0.8941593 0.65981187 -233.45574 0 709800 -233.45574 -233.45574 0.46162337 -0.055657253 -0.084595985 1.5251234 -233.45574 0 709900 -233.45574 -233.45574 0.0032731699 -0.034273499 -0.041234609 0.085327618 -233.45574 0 710000 -233.45574 -233.45574 0.072227241 -0.17935648 0.065342732 0.33069547 -233.45574 0 710100 -233.45574 -233.45574 0.0022491822 0.0034220266 -0.045440154 0.048765674 -233.45574 0 710200 -233.45574 -233.45574 -0.015989616 -0.041993487 -0.0074171857 0.0014418248 -233.45574 0 710300 -233.45574 -233.45574 0.00059286127 0.00060800082 0.0005707338 0.0005998492 -233.45574 0 710400 -233.45574 -233.45574 5.9055482e-07 -7.5328774e-07 2.1859178e-06 3.3903442e-07 -233.45574 0 710500 -233.45574 -233.45574 7.0846507e-09 5.8274433e-09 6.4866489e-09 8.9398597e-09 -233.45574 0 710528 -233.45574 -233.45574 5.4694057e-10 5.9823131e-09 -7.4497797e-09 3.1082884e-09 -233.45574 0 Loop time of 14.7097 on 1 procs for 993 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 = -233.454804968 -233.455742458 -233.455742458 Force two-norm initial, final = 0.487242 2.44486e-11 Force max component initial, final = 0.403089 1.62736e-11 Final line search alpha, max atom move = 1 1.62736e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.801 | 12.801 | 12.801 | 0.0 | 87.02 Neigh | 0.61847 | 0.61847 | 0.61847 | 0.0 | 4.20 Comm | 0.32673 | 0.32673 | 0.32673 | 0.0 | 2.22 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.022423 | 0.022423 | 0.022423 | 0.0 | 0.15 Other | | 0.9411 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27887 ave 27887 max 27887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27887 Ave neighs/atom = 240.405 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710528 -233.51049 -233.51049 -55.614443 129.40743 -74.206536 -222.04422 -233.51049 0 710600 -233.51185 -233.51185 0.0075037771 0.85756281 0.39556095 -1.2306124 -233.51185 0 710700 -233.51189 -233.51189 -0.059250092 -1.072643 -0.40795669 1.3028495 -233.51189 0 710800 -233.5119 -233.5119 -0.28768949 0.050606345 -1.0030866 0.089411755 -233.5119 0 710900 -233.5119 -233.5119 0.061151379 0.30452622 0.11506501 -0.23613709 -233.5119 0 711000 -233.5119 -233.5119 -0.16391196 -0.038592196 -0.26939004 -0.18375364 -233.5119 0 711100 -233.5119 -233.5119 -0.14689007 -0.22284216 -0.034579321 -0.18324871 -233.5119 0 711200 -233.5119 -233.5119 -0.028314871 -0.040181245 -0.020611207 -0.024152163 -233.5119 0 711300 -233.5119 -233.5119 -0.00052936119 -0.0041641095 0.0055356638 -0.0029596379 -233.5119 0 711332 -233.5119 -233.5119 0.0024000593 0.0036417198 0.0040030651 -0.00044460706 -233.5119 0 Loop time of 11.7348 on 1 procs for 804 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 = -233.510494475 -233.511897129 -233.511897129 Force two-norm initial, final = 0.595648 1.26475e-05 Force max component initial, final = 0.485002 8.74331e-06 Final line search alpha, max atom move = 1 8.74331e-06 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.211 | 10.211 | 10.211 | 0.0 | 87.02 Neigh | 0.38196 | 0.38196 | 0.38196 | 0.0 | 3.25 Comm | 0.24745 | 0.24745 | 0.24745 | 0.0 | 2.11 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.022126 | 0.022126 | 0.022126 | 0.0 | 0.19 Other | | 0.8717 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 711332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711332 -233.57293 -233.57293 -60.80108 154.55699 -89.34718 -247.61305 -233.57293 0 711400 -233.57462 -233.57462 -6.6550453 -10.909994 6.4351772 -15.490319 -233.57462 0 711500 -233.57468 -233.57468 -1.0471916 -1.2538436 -1.4626916 -0.42503967 -233.57468 0 711600 -233.57468 -233.57468 -0.069630716 0.083786261 -0.17373508 -0.11894333 -233.57468 0 711700 -233.57468 -233.57468 0.012138134 0.021512065 0.0233076 -0.0084052631 -233.57468 0 711800 -233.57468 -233.57468 0.0064847686 0.0072504578 0.0037660938 0.0084377541 -233.57468 0 711900 -233.57468 -233.57468 -0.00033893646 -0.00080364327 -0.00069796129 0.00048479519 -233.57468 0 712000 -233.57468 -233.57468 7.4797165e-06 -6.182969e-05 0.00014549987 -6.123103e-05 -233.57468 0 712096 -233.57468 -233.57468 -2.4110172e-08 -2.4353611e-07 2.4663708e-07 -7.5431487e-08 -233.57468 0 Loop time of 11.204 on 1 procs for 764 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 = -233.572927808 -233.574682008 -233.574682008 Force two-norm initial, final = 0.678916 3.37925e-09 Force max component initial, final = 0.540765 7.25971e-10 Final line search alpha, max atom move = 1 7.25971e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4674 | 9.4674 | 9.4674 | 0.0 | 84.50 Neigh | 0.57511 | 0.57511 | 0.57511 | 0.0 | 5.13 Comm | 0.31565 | 0.31565 | 0.31565 | 0.0 | 2.82 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0015273 | 0.0015273 | 0.0015273 | 0.0 | 0.01 Other | | 0.844 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27890 ave 27890 max 27890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27890 Ave neighs/atom = 240.431 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712096 -233.63687 -233.63687 -65.713673 161.4222 -103.5819 -254.98132 -233.63687 0 712100 -233.63784 -233.63784 84.95723 284.1414 -59.55554 30.285827 -233.63784 0 712200 -233.63872 -233.63872 -3.653124 -7.4263797 -3.7324348 0.19944239 -233.63872 0 712300 -233.63874 -233.63874 1.2471783 -0.72060503 1.7531583 2.7089817 -233.63874 0 712400 -233.63874 -233.63874 -0.20623291 -0.43292868 -0.21872701 0.032956955 -233.63874 0 712500 -233.63874 -233.63874 -0.026064538 -0.027031153 -0.014851882 -0.036310579 -233.63874 0 712600 -233.63874 -233.63874 -2.4484697e-06 0.00011715858 6.871509e-05 -0.00019321908 -233.63874 0 712700 -233.63874 -233.63874 5.7705705e-09 3.6196301e-07 -2.0266365e-07 -1.4198765e-07 -233.63874 0 712800 -233.63874 -233.63874 2.3966993e-09 -8.6308771e-09 6.7130501e-09 9.1079249e-09 -233.63874 0 712802 -233.63874 -233.63874 2.4667863e-09 7.9605387e-10 4.1866195e-09 2.4176855e-09 -233.63874 0 Loop time of 10.8562 on 1 procs for 706 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 = -233.636867541 -233.63874482 -233.63874482 Force two-norm initial, final = 0.708978 1.40903e-11 Force max component initial, final = 0.556763 9.1416e-12 Final line search alpha, max atom move = 1 9.1416e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2391 | 9.2391 | 9.2391 | 0.0 | 85.10 Neigh | 0.6778 | 0.6778 | 0.6778 | 0.0 | 6.24 Comm | 0.25991 | 0.25991 | 0.25991 | 0.0 | 2.39 Output | 0.020754 | 0.020754 | 0.020754 | 0.0 | 0.19 Modify | 0.021856 | 0.021856 | 0.021856 | 0.0 | 0.20 Other | | 0.6368 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27718 ave 27718 max 27718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27718 Ave neighs/atom = 238.948 Neighbor list builds = 142 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 : 712802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712802 -233.6958 -233.6958 -55.635708 168.13363 -111.68895 -223.35181 -233.6958 0 712900 -233.69733 -233.69733 -1.8469395 -2.8672236 -0.47262724 -2.2009678 -233.69733 0 713000 -233.69735 -233.69735 -0.30732181 -1.1060141 0.63908579 -0.45503708 -233.69735 0 713100 -233.69735 -233.69735 -1.0394232 -0.20483166 -1.8035131 -1.1099249 -233.69735 0 713200 -233.69735 -233.69735 -0.037005141 1.0382027 -0.39527878 -0.75393932 -233.69735 0 713300 -233.69735 -233.69735 0.018364663 0.031653193 0.013331602 0.010109193 -233.69735 0 713387 -233.69735 -233.69735 -0.00031687056 0.00021549539 -0.00038157952 -0.00078452754 -233.69735 0 Loop time of 8.93274 on 1 procs for 585 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 = -233.695796571 -233.697350627 -233.697350627 Force two-norm initial, final = 0.668083 2.20106e-06 Force max component initial, final = 0.487611 1.71292e-06 Final line search alpha, max atom move = 1 1.71292e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3598 | 7.3598 | 7.3598 | 0.0 | 82.39 Neigh | 0.67892 | 0.67892 | 0.67892 | 0.0 | 7.60 Comm | 0.20212 | 0.20212 | 0.20212 | 0.0 | 2.26 Output | 0.020553 | 0.020553 | 0.020553 | 0.0 | 0.23 Modify | 0.00126 | 0.00126 | 0.00126 | 0.0 | 0.01 Other | | 0.6701 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27718 ave 27718 max 27718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27718 Ave neighs/atom = 238.948 Neighbor list builds = 104 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 : 713387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713387 -233.74162 -233.74162 -43.955411 159.48316 -114.4667 -176.88268 -233.74162 0 713400 -233.74241 -233.74241 -5.7058629 -8.0417486 -5.7548151 -3.3210251 -233.74241 0 713500 -233.74261 -233.74261 -1.0285233 -2.0632537 -1.1245933 0.10227728 -233.74261 0 713600 -233.74261 -233.74261 0.56704532 0.38762487 0.95819253 0.35531858 -233.74261 0 713700 -233.74261 -233.74261 1.0043377 0.48618247 0.95878811 1.5680425 -233.74261 0 713800 -233.74261 -233.74261 -0.10752083 -0.061080561 -0.087469825 -0.17401211 -233.74261 0 713900 -233.74261 -233.74261 0.020842905 0.012932364 0.037593925 0.012002427 -233.74261 0 714000 -233.74261 -233.74261 -0.0009636924 -0.0016829488 0.00016547755 -0.0013736059 -233.74261 0 714100 -233.74261 -233.74261 3.7012393e-05 5.2982203e-06 7.2841656e-06 9.8454794e-05 -233.74261 0 714200 -233.74261 -233.74261 -1.5201795e-08 -6.7715861e-09 -2.2348389e-08 -1.6485411e-08 -233.74261 0 714300 -233.74261 -233.74261 5.0704333e-09 2.3235545e-09 5.5881504e-09 7.2995949e-09 -233.74261 0 714311 -233.74261 -233.74261 -1.1857369e-09 2.146072e-09 -4.6160905e-09 -1.0871921e-09 -233.74261 0 Loop time of 13.4896 on 1 procs for 924 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 = -233.741617723 -233.742612554 -233.742612554 Force two-norm initial, final = 0.584395 1.53434e-11 Force max component initial, final = 0.386105 1.00771e-11 Final line search alpha, max atom move = 1 1.00771e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.073 | 12.073 | 12.073 | 0.0 | 89.50 Neigh | 0.28358 | 0.28358 | 0.28358 | 0.0 | 2.10 Comm | 0.25619 | 0.25619 | 0.25619 | 0.0 | 1.90 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0027964 | 0.0027964 | 0.0027964 | 0.0 | 0.02 Other | | 0.874 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27740 ave 27740 max 27740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27740 Ave neighs/atom = 239.138 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714311 -233.76634 -233.76634 -20.519404 141.05726 -112.74409 -89.871383 -233.76634 0 714400 -233.76668 -233.76668 -0.98723655 -0.16781864 -1.7257912 -1.0680998 -233.76668 0 714500 -233.76669 -233.76669 0.35118457 0.62070493 0.5263917 -0.093542908 -233.76669 0 714600 -233.76669 -233.76669 -1.5525348 -1.7079442 1.0637564 -4.0134167 -233.76669 0 714700 -233.76669 -233.76669 -0.061894471 -0.036482367 -0.089010311 -0.060190734 -233.76669 0 714800 -233.76669 -233.76669 -0.01457013 -0.0060932183 -0.022677098 -0.014940073 -233.76669 0 714900 -233.76669 -233.76669 -4.332067e-05 -7.2096753e-05 4.489532e-05 -0.00010276058 -233.76669 0 715000 -233.76669 -233.76669 -1.0406959e-05 -7.9333315e-06 1.480202e-06 -2.4767749e-05 -233.76669 0 715100 -233.76669 -233.76669 7.6696888e-09 -1.0163784e-08 -7.9403609e-09 4.1113211e-08 -233.76669 0 715146 -233.76669 -233.76669 1.5007238e-09 3.500895e-09 2.3570893e-09 -1.3558131e-09 -233.76669 0 Loop time of 12.0092 on 1 procs for 835 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 = -233.766344364 -233.766690483 -233.766690483 Force two-norm initial, final = 0.443342 1.08018e-11 Force max component initial, final = 0.307869 7.63856e-12 Final line search alpha, max atom move = 1 7.63856e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.572 | 10.572 | 10.572 | 0.0 | 88.04 Neigh | 0.19189 | 0.19189 | 0.19189 | 0.0 | 1.60 Comm | 0.32927 | 0.32927 | 0.32927 | 0.0 | 2.74 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0017195 | 0.0017195 | 0.0017195 | 0.0 | 0.01 Other | | 0.9136 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27723 ave 27723 max 27723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27723 Ave neighs/atom = 238.991 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 : 715146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715146 -233.76312 -233.76312 6.7796885 107.95313 -104.98859 17.374525 -233.76312 0 715200 -233.76319 -233.76319 0.088808936 0.37278076 0.21451935 -0.32087331 -233.76319 0 715300 -233.76319 -233.76319 0.39140422 0.81413296 0.50975741 -0.14967772 -233.76319 0 715400 -233.76319 -233.76319 -0.35131783 -0.31808816 -0.61752045 -0.11834488 -233.76319 0 715500 -233.76319 -233.76319 -0.034855807 -0.033490886 -0.032460939 -0.038615594 -233.76319 0 715600 -233.76319 -233.76319 -0.025171141 -0.024368865 0.0073672175 -0.058511775 -233.76319 0 715700 -233.76319 -233.76319 0.011049634 0.006084502 0.013545222 0.013519179 -233.76319 0 715800 -233.76319 -233.76319 -0.0019457222 -0.0050691082 -0.0001685208 -0.00059953767 -233.76319 0 715900 -233.76319 -233.76319 0.001172944 0.00082293452 0.0016085897 0.0010873078 -233.76319 0 716000 -233.76319 -233.76319 5.0884476e-08 -2.5761279e-07 3.524169e-07 5.7849316e-08 -233.76319 0 716100 -233.76319 -233.76319 6.3102305e-10 1.4941345e-09 4.3039989e-10 -3.146524e-11 -233.76319 0 716181 -233.76319 -233.76319 3.732437e-09 6.0113113e-10 3.7430579e-09 6.8531219e-09 -233.76319 0 Loop time of 14.6307 on 1 procs for 1035 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 = -233.763115589 -233.763192233 -233.763192233 Force two-norm initial, final = 0.33135 1.84081e-11 Force max component initial, final = 0.235604 1.49567e-11 Final line search alpha, max atom move = 1 1.49567e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.427 | 13.427 | 13.427 | 0.0 | 91.77 Neigh | 0.017905 | 0.017905 | 0.017905 | 0.0 | 0.12 Comm | 0.32978 | 0.32978 | 0.32978 | 0.0 | 2.25 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.018574 | 0.018574 | 0.018574 | 0.0 | 0.13 Other | | 0.8374 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27716 ave 27716 max 27716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27716 Ave neighs/atom = 238.931 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 : 716181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716181 -233.72856 -233.72856 34.080061 63.23012 -93.082694 132.09276 -233.72856 0 716200 -233.72903 -233.72903 -7.0839665 5.856924 -26.906824 -0.20199941 -233.72903 0 716300 -233.7291 -233.7291 -1.7165252 -1.1548069 -2.157081 -1.8376878 -233.7291 0 716400 -233.7291 -233.7291 0.047183559 -0.18350803 -1.8769247 2.2019834 -233.7291 0 716500 -233.7291 -233.7291 0.10288088 -0.049369643 -0.0076939636 0.36570626 -233.7291 0 716600 -233.7291 -233.7291 0.0064654455 -0.00070536429 -0.0018232845 0.021924985 -233.7291 0 716700 -233.7291 -233.7291 0.0060259844 0.0065743394 0.00328644 0.0082171738 -233.7291 0 716800 -233.7291 -233.7291 0.00015864846 0.00018185992 0.00024492003 4.9165425e-05 -233.7291 0 716900 -233.7291 -233.7291 2.2290123e-06 4.522425e-05 0.00017250143 -0.00021103865 -233.7291 0 716994 -233.7291 -233.7291 5.3544046e-10 4.0168116e-09 2.6261666e-09 -5.0366568e-09 -233.7291 0 Loop time of 11.7679 on 1 procs for 813 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 = -233.728557003 -233.729102633 -233.729102633 Force two-norm initial, final = 0.385803 2.21601e-11 Force max component initial, final = 0.288291 1.09918e-11 Final line search alpha, max atom move = 1 1.09918e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.399 | 10.399 | 10.399 | 0.0 | 88.36 Neigh | 0.24547 | 0.24547 | 0.24547 | 0.0 | 2.09 Comm | 0.33057 | 0.33057 | 0.33057 | 0.0 | 2.81 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0017259 | 0.0017259 | 0.0017259 | 0.0 | 0.01 Other | | 0.7913 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27707 ave 27707 max 27707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27707 Ave neighs/atom = 238.853 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 : 716994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716994 -233.66357 -233.66357 65.6938 14.808679 -75.025603 257.29832 -233.66357 0 717000 -233.66478 -233.66478 13.909998 -5.337469 36.463173 10.604291 -233.66478 0 717100 -233.66539 -233.66539 -4.5518015 -4.416628 -6.1697511 -3.0690253 -233.66539 0 717200 -233.66541 -233.66541 0.34660483 0.75721498 -0.5412451 0.8238446 -233.66541 0 717300 -233.66541 -233.66541 -0.2249691 -0.47516583 -0.10172881 -0.098012653 -233.66541 0 717400 -233.66541 -233.66541 0.018033994 -0.00241174 0.0068305609 0.04968316 -233.66541 0 717500 -233.66541 -233.66541 0.002678666 0.0057220338 0.0095898935 -0.0072759292 -233.66541 0 717600 -233.66541 -233.66541 -0.001174791 -0.00076771114 -0.0011866943 -0.0015699677 -233.66541 0 717700 -233.66541 -233.66541 1.6554928e-05 1.6954149e-05 1.9116463e-05 1.3594172e-05 -233.66541 0 717800 -233.66541 -233.66541 1.1291923e-08 1.4696378e-08 5.1460417e-09 1.403335e-08 -233.66541 0 717886 -233.66541 -233.66541 -2.1051637e-10 -1.2904495e-10 6.2648935e-10 -1.1289935e-09 -233.66541 0 Loop time of 13.3764 on 1 procs for 892 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 = -233.663569807 -233.665413304 -233.665413304 Force two-norm initial, final = 0.601789 3.29615e-12 Force max component initial, final = 0.561598 2.46393e-12 Final line search alpha, max atom move = 1 2.46393e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.199 | 11.199 | 11.199 | 0.0 | 83.72 Neigh | 0.79774 | 0.79774 | 0.79774 | 0.0 | 5.96 Comm | 0.38709 | 0.38709 | 0.38709 | 0.0 | 2.89 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.001868 | 0.001868 | 0.001868 | 0.0 | 0.01 Other | | 0.9909 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27700 ave 27700 max 27700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27700 Ave neighs/atom = 238.793 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717886 -233.57361 -233.57361 89.647666 -32.955861 -57.97722 359.87608 -233.57361 0 717900 -233.57654 -233.57654 -10.020284 -9.4884566 -8.8680527 -11.704342 -233.57654 0 718000 -233.57713 -233.57713 -1.3042409 0.57755988 -3.2567948 -1.2334879 -233.57713 0 718100 -233.57713 -233.57713 -0.034701751 -0.60703 0.11921132 0.38371342 -233.57713 0 718200 -233.57713 -233.57713 0.16392248 0.092588412 0.32252615 0.076652891 -233.57713 0 718300 -233.57714 -233.57714 0.061077506 0.12670797 0.046446023 0.010078523 -233.57714 0 718400 -233.57714 -233.57714 0.00015202371 -0.0014463611 -0.00089835259 0.0028007848 -233.57714 0 718500 -233.57714 -233.57714 -3.0324993e-05 -0.0005069221 -0.0003418901 0.00075783722 -233.57714 0 718600 -233.57714 -233.57714 4.0397882e-08 5.3813779e-06 3.0092148e-06 -8.269399e-06 -233.57714 0 718653 -233.57714 -233.57714 1.8927944e-09 -1.3086342e-08 -9.9797712e-09 2.8744496e-08 -233.57714 0 Loop time of 11.2476 on 1 procs for 767 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 = -233.573606703 -233.577135033 -233.577135033 Force two-norm initial, final = 0.821871 1.43378e-10 Force max component initial, final = 0.785621 6.27404e-11 Final line search alpha, max atom move = 1 6.27404e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6982 | 9.6982 | 9.6982 | 0.0 | 86.22 Neigh | 0.47663 | 0.47663 | 0.47663 | 0.0 | 4.24 Comm | 0.25708 | 0.25708 | 0.25708 | 0.0 | 2.29 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.022034 | 0.022034 | 0.022034 | 0.0 | 0.20 Other | | 0.7934 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 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 : 718653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718653 -233.46684 -233.46684 106.29629 -76.218613 -42.43151 437.53899 -233.46684 0 718700 -233.47167 -233.47167 -5.2043871 -6.7024923 -13.010098 4.0994288 -233.47167 0 718800 -233.47187 -233.47187 0.46038219 -0.63847476 1.3804532 0.63916811 -233.47187 0 718900 -233.47188 -233.47188 -1.6436702 -2.9337813 -1.6674602 -0.32976903 -233.47188 0 719000 -233.47188 -233.47188 1.1979931 0.01215393 2.3033269 1.2784983 -233.47188 0 719100 -233.47188 -233.47188 0.17100169 -0.087608576 0.2376345 0.36297914 -233.47188 0 719200 -233.47188 -233.47188 -0.074085859 -0.13501511 -0.076290164 -0.010952298 -233.47188 0 719300 -233.47188 -233.47188 -0.023859495 -0.022202571 0.0089809847 -0.0583569 -233.47188 0 719400 -233.47188 -233.47188 -0.0017858936 -0.0057233274 -0.0040632754 0.0044289221 -233.47188 0 719500 -233.47188 -233.47188 -1.7600306e-07 1.4787764e-06 -1.4853684e-06 -5.2141716e-07 -233.47188 0 719600 -233.47188 -233.47188 -6.8569879e-09 3.8618352e-08 1.2319493e-08 -7.1508809e-08 -233.47188 0 719700 -233.47188 -233.47188 6.3292376e-10 6.3304566e-10 -2.6247905e-09 3.8905162e-09 -233.47188 0 719749 -233.47188 -233.47188 -4.9033439e-10 -1.2884937e-10 -2.7300632e-10 -1.0691475e-09 -233.47188 0 Loop time of 16.034 on 1 procs for 1096 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 = -233.466837397 -233.471882467 -233.471882467 Force two-norm initial, final = 1.00152 3.17864e-12 Force max component initial, final = 0.955385 2.33413e-12 Final line search alpha, max atom move = 1 2.33413e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.802 | 13.802 | 13.802 | 0.0 | 86.08 Neigh | 0.45683 | 0.45683 | 0.45683 | 0.0 | 2.85 Comm | 0.36823 | 0.36823 | 0.36823 | 0.0 | 2.30 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0023141 | 0.0023141 | 0.0023141 | 0.0 | 0.01 Other | | 1.404 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719749 -233.35195 -233.35195 117.87957 -108.60657 -28.570697 490.81597 -233.35195 0 719800 -233.35776 -233.35776 -0.97297017 0.41476342 -3.6633373 0.32966337 -233.35776 0 719900 -233.358 -233.358 0.29355745 -0.49370674 1.025316 0.34906304 -233.358 0 720000 -233.358 -233.358 -0.03417008 -0.016317233 -0.02381537 -0.062377638 -233.358 0 720100 -233.358 -233.358 -0.0025126583 -0.0025028967 -0.0030493031 -0.0019857752 -233.358 0 720147 -233.358 -233.358 0.00010437798 0.0012681989 0.0023980788 -0.0033531438 -233.358 0 Loop time of 6.2227 on 1 procs for 398 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 = -233.351953592 -233.358000105 -233.358000105 Force two-norm initial, final = 1.12886 1.01026e-05 Force max component initial, final = 1.07202 7.32253e-06 Final line search alpha, max atom move = 1 7.32253e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8887 | 4.8887 | 4.8887 | 0.0 | 78.56 Neigh | 0.6421 | 0.6421 | 0.6421 | 0.0 | 10.32 Comm | 0.1837 | 0.1837 | 0.1837 | 0.0 | 2.95 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.021792 | 0.021792 | 0.021792 | 0.0 | 0.35 Other | | 0.4862 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720147 -233.23658 -233.23658 123.30247 -124.07561 -14.110905 508.09393 -233.23658 0 720200 -233.24272 -233.24272 -3.8718769 -8.6852228 12.170615 -15.101023 -233.24272 0 720300 -233.24289 -233.24289 1.0532187 1.0309051 0.73922514 1.3895259 -233.24289 0 720400 -233.24289 -233.24289 0.10374481 0.39462884 0.10412244 -0.18751686 -233.24289 0 720500 -233.24289 -233.24289 1.36407 -2.6262772 2.5119104 4.2065767 -233.24289 0 720600 -233.2429 -233.2429 0.197297 0.30561697 0.1636566 0.12261743 -233.2429 0 720700 -233.2429 -233.2429 -0.41585741 -0.45534047 -0.51248436 -0.27974739 -233.2429 0 720800 -233.2429 -233.2429 0.042244541 0.01908343 0.037110195 0.070539999 -233.2429 0 720900 -233.2429 -233.2429 -2.1908063e-05 0.00010712909 0.00012097685 -0.00029383013 -233.2429 0 721000 -233.2429 -233.2429 -3.87854e-07 -3.7201378e-07 -3.7923534e-07 -4.1231288e-07 -233.2429 0 721100 -233.2429 -233.2429 8.6916118e-09 7.673418e-09 9.5826913e-09 8.8187262e-09 -233.2429 0 721144 -233.2429 -233.2429 -1.1931923e-09 -1.5367913e-10 -4.6081884e-09 1.1822907e-09 -233.2429 0 Loop time of 14.8332 on 1 procs for 997 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 = -233.236584106 -233.242895453 -233.242895453 Force two-norm initial, final = 1.17239 1.24496e-11 Force max component initial, final = 1.11011 1.00711e-11 Final line search alpha, max atom move = 1 1.00711e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.974 | 12.974 | 12.974 | 0.0 | 87.46 Neigh | 0.55556 | 0.55556 | 0.55556 | 0.0 | 3.75 Comm | 0.3342 | 0.3342 | 0.3342 | 0.0 | 2.25 Output | 0.038111 | 0.038111 | 0.038111 | 0.0 | 0.26 Modify | 0.0020866 | 0.0020866 | 0.0020866 | 0.0 | 0.01 Other | | 0.9294 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721144 -233.20868 -233.20868 33.099136 1.9096968 -43.25225 140.63996 -233.20868 0 721200 -233.20918 -233.20918 9.830026 20.248156 -9.421268 18.66319 -233.20918 0 721300 -233.20921 -233.20921 -0.72476323 -0.97173228 -0.23982354 -0.96273386 -233.20921 0 721400 -233.20921 -233.20921 -0.098860861 0.024797883 0.003232428 -0.3246129 -233.20921 0 721500 -233.20921 -233.20921 0.0062642362 0.10912557 0.057501075 -0.14783394 -233.20921 0 721600 -233.20921 -233.20921 0.0022877943 0.0043242853 0.00057052167 0.0019685759 -233.20921 0 721700 -233.20921 -233.20921 -6.4894593e-06 -3.1285867e-05 -6.9124693e-05 8.0942182e-05 -233.20921 0 721800 -233.20921 -233.20921 -4.223764e-07 -5.2668815e-07 -3.1712091e-07 -4.2332016e-07 -233.20921 0 721900 -233.20921 -233.20921 -6.9591739e-09 2.2356422e-09 -1.3446147e-08 -9.6670168e-09 -233.20921 0 721942 -233.20921 -233.20921 3.6728888e-09 7.922688e-09 -2.5483563e-10 3.3508139e-09 -233.20921 0 Loop time of 11.7073 on 1 procs for 798 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.208684226 -233.209208637 -233.209208637 Force two-norm initial, final = 0.329945 1.97884e-11 Force max component initial, final = 0.307386 1.73177e-11 Final line search alpha, max atom move = 1 1.73177e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.978 | 9.978 | 9.978 | 0.0 | 85.23 Neigh | 0.48188 | 0.48188 | 0.48188 | 0.0 | 4.12 Comm | 0.36038 | 0.36038 | 0.36038 | 0.0 | 3.08 Output | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.01 Modify | 0.0017049 | 0.0017049 | 0.0017049 | 0.0 | 0.01 Other | | 0.8845 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 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 : 721942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721942 -233.09009 -233.09009 124.48504 -126.21355 -14.267895 513.93656 -233.09009 0 722000 -233.09601 -233.09601 9.6892775 -8.1323459 41.325037 -4.1248583 -233.09601 0 722100 -233.09626 -233.09626 2.5478901 3.4747953 1.0946036 3.0742715 -233.09626 0 722200 -233.09626 -233.09626 -0.88264474 -0.45059895 -1.1701609 -1.0271744 -233.09626 0 722300 -233.09627 -233.09627 -0.47850607 -0.19228449 -0.59913743 -0.64409629 -233.09627 0 722400 -233.09627 -233.09627 -0.00409021 -0.002958023 -0.0041092256 -0.0052033815 -233.09627 0 722500 -233.09627 -233.09627 -8.7680414e-05 -0.00022519682 -6.6069549e-05 2.822513e-05 -233.09627 0 722600 -233.09627 -233.09627 -2.0121706e-05 6.3818414e-06 -6.1745123e-05 -5.0018382e-06 -233.09627 0 722700 -233.09627 -233.09627 -1.7263251e-09 -4.6188929e-08 -1.7043856e-08 5.805381e-08 -233.09627 0 722800 -233.09627 -233.09627 2.1229997e-09 3.4892975e-09 2.9868856e-09 -1.0718401e-10 -233.09627 0 722805 -233.09627 -233.09627 -1.5740234e-09 -6.263527e-09 7.4294615e-10 7.9851059e-10 -233.09627 0 Loop time of 12.686 on 1 procs for 863 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 = -233.090089817 -233.096265134 -233.096265134 Force two-norm initial, final = 1.18561 1.41458e-11 Force max component initial, final = 1.12339 1.36988e-11 Final line search alpha, max atom move = 1 1.36988e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.923 | 10.923 | 10.923 | 0.0 | 86.10 Neigh | 0.49709 | 0.49709 | 0.49709 | 0.0 | 3.92 Comm | 0.17586 | 0.17586 | 0.17586 | 0.0 | 1.39 Output | 0.041161 | 0.041161 | 0.041161 | 0.0 | 0.32 Modify | 0.063647 | 0.063647 | 0.063647 | 0.0 | 0.50 Other | | 0.9852 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722805 -232.98867 -232.98867 116.29687 -122.04005 -5.351827 476.28249 -232.98867 0 722900 -232.99382 -232.99382 -1.2521625 -2.1496503 -4.9039815 3.2971443 -232.99382 0 723000 -232.99385 -232.99385 0.31367458 -0.42219575 1.6794603 -0.31624078 -232.99385 0 723100 -232.99385 -232.99385 0.13311102 -0.27897494 0.1048436 0.57346439 -232.99385 0 723200 -232.99385 -232.99385 0.0020884092 0.025208686 -0.01450794 -0.0044355183 -232.99385 0 723300 -232.99385 -232.99385 0.00014592844 -0.0010263638 0.00098752262 0.00047662646 -232.99385 0 723400 -232.99385 -232.99385 1.7454906e-06 9.9996414e-06 7.3069244e-06 -1.2070094e-05 -232.99385 0 723500 -232.99385 -232.99385 3.651613e-07 2.4841739e-06 -2.6431531e-06 1.2544631e-06 -232.99385 0 723600 -232.99385 -232.99385 7.6449749e-10 4.8185434e-08 -9.836299e-09 -3.6055642e-08 -232.99385 0 723700 -232.99385 -232.99385 -4.0021307e-10 -1.119051e-09 -5.8961358e-10 5.0802541e-10 -232.99385 0 723761 -232.99385 -232.99385 -8.5399369e-10 -1.6451706e-09 -2.154438e-10 -7.0136668e-10 -232.99385 0 Loop time of 14.1134 on 1 procs for 956 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 = -232.988667398 -232.993848427 -232.993848427 Force two-norm initial, final = 1.10057 4.51741e-12 Force max component initial, final = 1.04146 3.59928e-12 Final line search alpha, max atom move = 1 3.59928e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.24 | 12.24 | 12.24 | 0.0 | 86.73 Neigh | 0.59675 | 0.59675 | 0.59675 | 0.0 | 4.23 Comm | 0.41536 | 0.41536 | 0.41536 | 0.0 | 2.94 Output | 0.020756 | 0.020756 | 0.020756 | 0.0 | 0.15 Modify | 0.0019467 | 0.0019467 | 0.0019467 | 0.0 | 0.01 Other | | 0.8387 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27642 ave 27642 max 27642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27642 Ave neighs/atom = 238.293 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 : 723761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723761 -232.9008 -232.9008 101.13605 -108.59322 -1.7846431 413.78602 -232.9008 0 723800 -232.90445 -232.90445 11.450907 4.5928935 16.996124 12.763704 -232.90445 0 723900 -232.90472 -232.90472 -0.6301437 -4.2619652 2.5138613 -0.14232713 -232.90472 0 724000 -232.90473 -232.90473 -0.058281963 0.18885777 -0.58767649 0.22397283 -232.90473 0 724100 -232.90473 -232.90473 -0.69461909 -0.84064169 -0.0042277511 -1.2389878 -232.90473 0 724200 -232.90473 -232.90473 0.024080923 0.016088143 -8.9377759e-05 0.056244004 -232.90473 0 724300 -232.90473 -232.90473 -0.00025777847 0.0001847187 0.0031412516 -0.0040993057 -232.90473 0 724400 -232.90473 -232.90473 -0.0026468092 -0.001469706 -0.0035682757 -0.0029024458 -232.90473 0 724500 -232.90473 -232.90473 4.0774534e-08 2.926949e-07 -4.1293069e-07 2.4255938e-07 -232.90473 0 724600 -232.90473 -232.90473 2.9498481e-09 3.1145928e-09 2.2917536e-09 3.4431977e-09 -232.90473 0 724700 -232.90473 -232.90473 -1.8859743e-10 6.7228378e-10 -2.4950185e-09 1.2569424e-09 -232.90473 0 724723 -232.90473 -232.90473 1.8700321e-09 -9.20925e-10 3.5473273e-09 2.9836941e-09 -232.90473 0 Loop time of 14.0961 on 1 procs for 962 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 = -232.900798492 -232.904727948 -232.904727948 Force two-norm initial, final = 0.957876 1.23109e-11 Force max component initial, final = 0.905117 7.7613e-12 Final line search alpha, max atom move = 1 7.7613e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.404 | 12.404 | 12.404 | 0.0 | 87.99 Neigh | 0.451 | 0.451 | 0.451 | 0.0 | 3.20 Comm | 0.27726 | 0.27726 | 0.27726 | 0.0 | 1.97 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.022377 | 0.022377 | 0.022377 | 0.0 | 0.16 Other | | 0.9413 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27752 ave 27752 max 27752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27752 Ave neighs/atom = 239.241 Neighbor list builds = 89 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 : 724723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724723 -232.82798 -232.82798 83.687958 -95.944437 -0.013819497 347.02213 -232.82798 0 724800 -232.83062 -232.83062 -1.9306621 -4.8925441 -0.258006 -0.64143612 -232.83062 0 724900 -232.83071 -232.83071 0.69869983 -2.8760039 1.5839084 3.388195 -232.83071 0 725000 -232.83072 -232.83072 -0.92980829 -1.6762723 -1.6462096 0.53305699 -232.83072 0 725100 -232.83072 -232.83072 0.17519154 0.39439694 -0.0024109609 0.13358863 -232.83072 0 725200 -232.83072 -232.83072 -0.00030651232 0.0056116089 0.004542855 -0.011074001 -232.83072 0 725300 -232.83072 -232.83072 -4.1939121e-05 0.00090416337 -0.00033910963 -0.0006908711 -232.83072 0 725377 -232.83072 -232.83072 0.00018399271 4.7455375e-05 0.00012298191 0.00038154084 -232.83072 0 Loop time of 10.0943 on 1 procs for 654 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 = -232.82798094 -232.830717187 -232.830717187 Force two-norm initial, final = 0.80584 9.11069e-07 Force max component initial, final = 0.759314 8.34799e-07 Final line search alpha, max atom move = 1 8.34799e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3977 | 8.3977 | 8.3977 | 0.0 | 83.19 Neigh | 0.8897 | 0.8897 | 0.8897 | 0.0 | 8.81 Comm | 0.18314 | 0.18314 | 0.18314 | 0.0 | 1.81 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0013945 | 0.0013945 | 0.0013945 | 0.0 | 0.01 Other | | 0.6221 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27702 ave 27702 max 27702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27702 Ave neighs/atom = 238.81 Neighbor list builds = 144 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725377 -232.77134 -232.77134 66.341667 -78.592102 1.9428537 275.67425 -232.77134 0 725400 -232.77287 -232.77287 -2.6446839 -3.9264128 -3.194786 -0.81285278 -232.77287 0 725500 -232.77304 -232.77304 -1.4056115 -3.3544029 1.4070561 -2.2694878 -232.77304 0 725600 -232.77304 -232.77304 -0.13525275 -0.24795463 -0.0030630162 -0.1547406 -232.77304 0 725700 -232.77305 -232.77305 0.036948319 0.043600818 0.041267898 0.02597624 -232.77305 0 725800 -232.77305 -232.77305 0.0027451991 0.0029886475 0.0032433834 0.0020035663 -232.77305 0 725900 -232.77305 -232.77305 3.2259051e-06 2.4014811e-06 4.9081758e-06 2.3680585e-06 -232.77305 0 726000 -232.77305 -232.77305 1.4287718e-10 -3.696126e-09 5.0067352e-09 -8.819776e-10 -232.77305 0 726100 -232.77305 -232.77305 7.6387448e-10 1.2277782e-09 -1.5721824e-09 2.6360276e-09 -232.77305 0 726167 -232.77305 -232.77305 7.1399231e-10 3.3262684e-10 1.5166477e-09 2.9270241e-10 -232.77305 0 Loop time of 11.7176 on 1 procs for 790 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 = -232.771335734 -232.773045046 -232.773045046 Force two-norm initial, final = 0.641125 3.9181e-12 Force max component initial, final = 0.603357 3.32e-12 Final line search alpha, max atom move = 1 3.32e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8953 | 9.8953 | 9.8953 | 0.0 | 84.45 Neigh | 0.57049 | 0.57049 | 0.57049 | 0.0 | 4.87 Comm | 0.24336 | 0.24336 | 0.24336 | 0.0 | 2.08 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.0016291 | 0.0016291 | 0.0016291 | 0.0 | 0.01 Other | | 1.007 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27662 ave 27662 max 27662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27662 Ave neighs/atom = 238.466 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 : 726167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726167 -232.73155 -232.73155 44.583469 -59.920089 1.5473179 192.12318 -232.73155 0 726200 -232.73234 -232.73234 -0.29142676 2.5590694 27.047178 -30.480528 -232.73234 0 726300 -232.73239 -232.73239 -2.049454 -1.9414744 -7.9513424 3.7444547 -232.73239 0 726400 -232.73239 -232.73239 0.54633653 0.83616884 0.82204378 -0.019203036 -232.73239 0 726500 -232.73239 -232.73239 0.16024508 0.59790218 0.13531788 -0.25248481 -232.73239 0 726600 -232.73239 -232.73239 0.29713175 0.061384942 -0.028310952 0.85832126 -232.73239 0 726700 -232.73239 -232.73239 0.081865682 0.049922985 0.078898783 0.11677528 -232.73239 0 726800 -232.73239 -232.73239 0.068664114 0.11570862 0.12739529 -0.037111566 -232.73239 0 726900 -232.73239 -232.73239 0.0064943538 -0.023110523 -0.020402567 0.062996151 -232.73239 0 727000 -232.73239 -232.73239 6.1071866e-05 0.00057212192 0.00033104593 -0.00071995225 -232.73239 0 727100 -232.73239 -232.73239 -7.2663429e-06 0.00022607718 4.36853e-05 -0.00029156151 -232.73239 0 727200 -232.73239 -232.73239 -2.8390436e-06 -3.651749e-06 -1.7782435e-06 -3.0871384e-06 -232.73239 0 727300 -232.73239 -232.73239 2.8711806e-09 1.0953137e-08 -1.9716299e-08 1.7376704e-08 -232.73239 0 727313 -232.73239 -232.73239 -3.2564971e-09 -6.5703045e-08 -2.8670202e-08 8.4603756e-08 -232.73239 0 Loop time of 16.9022 on 1 procs for 1146 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 = -232.731547571 -232.732391495 -232.732391495 Force two-norm initial, final = 0.450223 2.44445e-10 Force max component initial, final = 0.420587 1.85205e-10 Final line search alpha, max atom move = 1 1.85205e-10 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.095 | 15.095 | 15.095 | 0.0 | 89.31 Neigh | 0.53359 | 0.53359 | 0.53359 | 0.0 | 3.16 Comm | 0.27939 | 0.27939 | 0.27939 | 0.0 | 1.65 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.0229 | 0.0229 | 0.0229 | 0.0 | 0.14 Other | | 0.9709 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27644 ave 27644 max 27644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27644 Ave neighs/atom = 238.31 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727313 -232.70871 -232.70871 28.664392 -31.744497 2.4678573 115.26981 -232.70871 0 727400 -232.709 -232.709 -2.6238077 -4.8613483 -0.84838862 -2.1616861 -232.709 0 727500 -232.70901 -232.70901 0.86084598 1.2336513 0.7234136 0.62547306 -232.70901 0 727600 -232.70901 -232.70901 0.018436876 0.074614978 0.10001189 -0.11931624 -232.70901 0 727700 -232.70901 -232.70901 0.029917689 0.017459519 -0.011105875 0.083399422 -232.70901 0 727800 -232.70901 -232.70901 0.00051405466 0.0050895999 0.0018524089 -0.0053998448 -232.70901 0 727900 -232.70901 -232.70901 -9.0847821e-05 -6.5826145e-05 -0.00019553512 -1.1182198e-05 -232.70901 0 728000 -232.70901 -232.70901 2.2462772e-07 2.8436271e-07 -1.0246093e-07 4.9198138e-07 -232.70901 0 728100 -232.70901 -232.70901 1.7824219e-08 5.1048416e-08 -4.0154793e-08 4.2579033e-08 -232.70901 0 728200 -232.70901 -232.70901 -3.4696948e-08 7.7509608e-09 -6.9602991e-08 -4.2238815e-08 -232.70901 0 728226 -232.70901 -232.70901 2.6533266e-09 1.0200053e-08 2.2794278e-10 -2.4680161e-09 -232.70901 0 Loop time of 13.2684 on 1 procs for 913 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 = -232.708707945 -232.709008437 -232.709008437 Force two-norm initial, final = 0.267404 2.31293e-11 Force max component initial, final = 0.252381 2.23357e-11 Final line search alpha, max atom move = 1 2.23357e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.682 | 11.682 | 11.682 | 0.0 | 88.05 Neigh | 0.40489 | 0.40489 | 0.40489 | 0.0 | 3.05 Comm | 0.25193 | 0.25193 | 0.25193 | 0.0 | 1.90 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.018252 | 0.018252 | 0.018252 | 0.0 | 0.14 Other | | 0.9105 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27642 ave 27642 max 27642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27642 Ave neighs/atom = 238.293 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 : 728226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728226 -232.70303 -232.70303 7.4847005 -6.4818246 -0.27917363 29.2151 -232.70303 0 728300 -232.70306 -232.70306 0.038791176 0.15596991 -0.043715814 0.0041194275 -232.70306 0 728400 -232.70306 -232.70306 0.17582998 0.16755915 0.19854057 0.16139021 -232.70306 0 728500 -232.70306 -232.70306 0.16368428 0.21887853 0.23426211 0.037912211 -232.70306 0 728600 -232.70306 -232.70306 -0.039460748 -0.060063302 -0.0063516452 -0.051967295 -232.70306 0 728700 -232.70306 -232.70306 0.012829083 0.0058038918 0.022953548 0.0097298088 -232.70306 0 728800 -232.70306 -232.70306 -9.3395611e-05 -2.466199e-05 -7.21135e-05 -0.00018341134 -232.70306 0 728900 -232.70306 -232.70306 1.7389531e-06 9.7639888e-07 1.6292024e-06 2.6112581e-06 -232.70306 0 728901 -232.70306 -232.70306 -2.777972e-06 -2.4744213e-06 -5.9573442e-06 9.7849451e-08 -232.70306 0 Loop time of 9.64378 on 1 procs for 675 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 = -232.703029991 -232.703059807 -232.703059807 Force two-norm initial, final = 0.0677775 1.60021e-08 Force max component initial, final = 0.063972 1.3045e-08 Final line search alpha, max atom move = 1 1.3045e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5322 | 8.5322 | 8.5322 | 0.0 | 88.47 Neigh | 0.10141 | 0.10141 | 0.10141 | 0.0 | 1.05 Comm | 0.28277 | 0.28277 | 0.28277 | 0.0 | 2.93 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0014417 | 0.0014417 | 0.0014417 | 0.0 | 0.01 Other | | 0.7258 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27655 ave 27655 max 27655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27655 Ave neighs/atom = 238.405 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728901 -232.71453 -232.71453 -10.091325 20.396438 0.34662014 -51.017033 -232.71453 0 729000 -232.71461 -232.71461 0.12589862 0.12393353 -0.25871119 0.51247352 -232.71461 0 729100 -232.71461 -232.71461 -0.39878034 0.35142741 -1.0144682 -0.53330027 -232.71461 0 729200 -232.71461 -232.71461 0.0018260736 -0.012072262 -0.073617971 0.091168454 -232.71461 0 729300 -232.71461 -232.71461 0.047217283 0.041979988 0.028048525 0.071623336 -232.71461 0 729400 -232.71461 -232.71461 0.0029510152 0.0026349748 0.0058520626 0.00036600802 -232.71461 0 729455 -232.71461 -232.71461 0.00087030874 -0.0022203434 0.0019246746 0.002906595 -232.71461 0 Loop time of 8.01467 on 1 procs for 554 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.714531875 -232.714608159 -232.714608159 Force two-norm initial, final = 0.123431 9.32619e-06 Force max component initial, final = 0.111714 6.36477e-06 Final line search alpha, max atom move = 1 6.36477e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1422 | 7.1422 | 7.1422 | 0.0 | 89.11 Neigh | 0.247 | 0.247 | 0.247 | 0.0 | 3.08 Comm | 0.17621 | 0.17621 | 0.17621 | 0.0 | 2.20 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.02 Other | | 0.4478 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27649 ave 27649 max 27649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27649 Ave neighs/atom = 238.353 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 : 729455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729455 -232.7431 -232.7431 -32.305046 38.067 -2.9174661 -132.06467 -232.7431 0 729500 -232.74351 -232.74351 -0.46220122 2.3959386 -0.28067888 -3.5018634 -232.74351 0 729600 -232.74352 -232.74352 0.71807406 -0.37329489 0.62609754 1.9014195 -232.74352 0 729700 -232.74353 -232.74353 0.32751619 0.2797997 0.23983245 0.46291643 -232.74353 0 729800 -232.74353 -232.74353 -0.29367561 -0.11272893 -0.85705509 0.088757209 -232.74353 0 729900 -232.74353 -232.74353 0.0095020185 0.062795364 -0.085019264 0.050729955 -232.74353 0 730000 -232.74353 -232.74353 0.0034181993 0.004790162 0.010267473 -0.0048030367 -232.74353 0 730100 -232.74353 -232.74353 0.00027999375 0.0015139875 0.00015520814 -0.00082921437 -232.74353 0 730200 -232.74353 -232.74353 -9.1858198e-07 4.4736959e-06 2.4755158e-07 -7.4769934e-06 -232.74353 0 730300 -232.74353 -232.74353 3.9073542e-07 4.0829956e-07 6.1696956e-07 1.4693715e-07 -232.74353 0 730400 -232.74353 -232.74353 3.1922294e-09 -1.0210172e-09 7.0785589e-09 3.5191466e-09 -232.74353 0 730500 -232.74353 -232.74353 5.4075507e-10 5.4997278e-10 -2.1261286e-11 1.0935537e-09 -232.74353 0 730516 -232.74353 -232.74353 -1.800738e-09 -1.8029383e-09 4.7927672e-11 -3.6472033e-09 -232.74353 0 Loop time of 15.2644 on 1 procs for 1061 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 = -232.743103564 -232.743527157 -232.743527157 Force two-norm initial, final = 0.307839 8.94882e-12 Force max component initial, final = 0.289177 7.98626e-12 Final line search alpha, max atom move = 1 7.98626e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.526 | 13.526 | 13.526 | 0.0 | 88.61 Neigh | 0.25057 | 0.25057 | 0.25057 | 0.0 | 1.64 Comm | 0.37855 | 0.37855 | 0.37855 | 0.0 | 2.48 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.00 Modify | 0.0024784 | 0.0024784 | 0.0024784 | 0.0 | 0.02 Other | | 1.107 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27655 ave 27655 max 27655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27655 Ave neighs/atom = 238.405 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 : 730516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730516 -232.78856 -232.78856 -50.423457 62.311616 -0.61593587 -212.96605 -232.78856 0 730600 -232.78961 -232.78961 4.4468231 -4.3546211 14.681846 3.0132441 -232.78961 0 730700 -232.78963 -232.78963 -0.54435003 -2.0834193 0.93493683 -0.48456762 -232.78963 0 730800 -232.78963 -232.78963 -0.22736003 0.31426192 -1.1059874 0.10964534 -232.78963 0 730900 -232.78963 -232.78963 -0.12634958 -0.21298037 -0.22829429 0.062225914 -232.78963 0 731000 -232.78963 -232.78963 -0.14598703 -0.085781156 0.047369197 -0.39954913 -232.78963 0 731100 -232.78963 -232.78963 -0.072721267 -0.079738507 0.020535764 -0.15896106 -232.78963 0 731200 -232.78963 -232.78963 -0.092013022 -0.099719515 -0.1316042 -0.04471535 -232.78963 0 731300 -232.78963 -232.78963 0.0047351706 0.013674038 0.019038489 -0.018507015 -232.78963 0 731400 -232.78963 -232.78963 3.8638316e-06 -2.3086977e-05 -3.1466754e-05 6.6145226e-05 -232.78963 0 731500 -232.78963 -232.78963 1.276657e-07 7.8145224e-07 -1.6595639e-07 -2.3249875e-07 -232.78963 0 731504 -232.78963 -232.78963 1.9147837e-07 -1.4392458e-06 -1.9134948e-06 3.9271757e-06 -232.78963 0 Loop time of 13.9602 on 1 procs for 988 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 = -232.788558852 -232.789629474 -232.789629474 Force two-norm initial, final = 0.496166 1.14529e-08 Force max component initial, final = 0.466273 8.59851e-09 Final line search alpha, max atom move = 1 8.59851e-09 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.013 | 12.013 | 12.013 | 0.0 | 86.06 Neigh | 0.51915 | 0.51915 | 0.51915 | 0.0 | 3.72 Comm | 0.2914 | 0.2914 | 0.2914 | 0.0 | 2.09 Output | 0.0017834 | 0.0017834 | 0.0017834 | 0.0 | 0.01 Modify | 0.0020368 | 0.0020368 | 0.0020368 | 0.0 | 0.01 Other | | 1.132 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27680 ave 27680 max 27680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27680 Ave neighs/atom = 238.621 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 : 731504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731504 -232.85059 -232.85059 -68.523816 79.152035 -0.21906427 -284.50442 -232.85059 0 731600 -232.85251 -232.85251 1.4962018 -4.2873216 4.2172093 4.5587176 -232.85251 0 731700 -232.85252 -232.85252 -0.0048166864 1.8826933 -0.97877041 -0.91837295 -232.85252 0 731800 -232.85252 -232.85252 -0.30082901 -0.40040056 -0.069712602 -0.43237387 -232.85252 0 731900 -232.85252 -232.85252 -0.069990784 0.14892306 -0.43272603 0.073830614 -232.85252 0 732000 -232.85252 -232.85252 0.028850274 0.033284812 -0.28621401 0.33948002 -232.85252 0 732100 -232.85252 -232.85252 -0.0072420116 -0.013767122 0.027399406 -0.035358319 -232.85252 0 732200 -232.85252 -232.85252 -0.017021621 0.017902544 -0.022249405 -0.046718001 -232.85252 0 732300 -232.85252 -232.85252 -0.0097398499 -0.0010051044 -0.014794124 -0.013420321 -232.85252 0 732400 -232.85252 -232.85252 0.0028992876 0.013723749 -0.00089944204 -0.0041264444 -232.85252 0 732500 -232.85252 -232.85252 0.0025778147 0.0038236397 0.001874256 0.0020355486 -232.85252 0 732600 -232.85252 -232.85252 0.0028358623 0.0066246046 -0.0016087564 0.0034917388 -232.85252 0 732700 -232.85252 -232.85252 1.5410283e-07 2.4508329e-06 1.1295487e-06 -3.1180731e-06 -232.85252 0 732754 -232.85252 -232.85252 1.8078242e-08 2.5709857e-08 9.7340572e-09 1.8790812e-08 -232.85252 0 Loop time of 17.3997 on 1 procs for 1250 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.850591141 -232.852521934 -232.852521934 Force two-norm initial, final = 0.660519 8.7643e-11 Force max component initial, final = 0.622792 5.62615e-11 Final line search alpha, max atom move = 1 5.62615e-11 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.96 | 14.96 | 14.96 | 0.0 | 85.98 Neigh | 0.48666 | 0.48666 | 0.48666 | 0.0 | 2.80 Comm | 0.46757 | 0.46757 | 0.46757 | 0.0 | 2.69 Output | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.00 Modify | 0.10053 | 0.10053 | 0.10053 | 0.0 | 0.58 Other | | 1.385 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27714 ave 27714 max 27714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27714 Ave neighs/atom = 238.914 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732754 -232.92856 -232.92856 -86.309278 94.570594 -1.7830729 -351.71535 -232.92856 0 732800 -232.93142 -232.93142 -9.0550325 -6.8209954 -19.940995 -0.40310711 -232.93142 0 732900 -232.93156 -232.93156 0.29790433 -4.6754275 9.3275272 -3.7583867 -232.93156 0 733000 -232.93156 -232.93156 -0.0148314 0.042138641 -0.94550418 0.85887134 -232.93156 0 733100 -232.93156 -232.93156 0.33136681 0.9372669 0.23286413 -0.1760306 -232.93156 0 733200 -232.93157 -232.93157 0.047237902 0.098963153 0.092138547 -0.049387994 -232.93157 0 733300 -232.93157 -232.93157 -0.10942083 -0.023671214 -0.11841523 -0.18617604 -232.93157 0 733400 -232.93157 -232.93157 -0.032172748 -0.15061871 -0.010276653 0.064377117 -232.93157 0 733500 -232.93157 -232.93157 -0.0006887874 -0.066645285 0.010206924 0.054371998 -232.93157 0 733600 -232.93157 -232.93157 -0.00024761985 0.0011258448 0.00081183879 -0.0026805431 -232.93157 0 733700 -232.93157 -232.93157 -1.7206166e-06 8.1312295e-06 -6.8544956e-06 -6.4385838e-06 -232.93157 0 733800 -232.93157 -232.93157 9.3735699e-08 2.0242473e-07 1.6830403e-07 -8.952166e-08 -232.93157 0 733864 -232.93157 -232.93157 -1.8705365e-08 4.1244963e-08 -9.1596069e-08 -5.7649885e-09 -232.93157 0 Loop time of 15.4033 on 1 procs for 1110 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.928562916 -232.931565363 -232.931565363 Force two-norm initial, final = 0.814661 2.21843e-10 Force max component initial, final = 0.769739 2.00417e-10 Final line search alpha, max atom move = 1 2.00417e-10 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.404 | 13.404 | 13.404 | 0.0 | 87.02 Neigh | 0.53788 | 0.53788 | 0.53788 | 0.0 | 3.49 Comm | 0.45805 | 0.45805 | 0.45805 | 0.0 | 2.97 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.002207 | 0.002207 | 0.002207 | 0.0 | 0.01 Other | | 1.001 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27648 ave 27648 max 27648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27648 Ave neighs/atom = 238.345 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733864 -233.02115 -233.02115 -101.99206 101.13351 -0.2318318 -406.87786 -233.02115 0 733900 -233.025 -233.025 -2.8784041 4.1880223 1.2849626 -14.108197 -233.025 0 734000 -233.02524 -233.02524 2.3772351 4.7671663 4.0347142 -1.6701753 -233.02524 0 734100 -233.02528 -233.02528 2.6077541 -3.2110757 5.1151541 5.9191839 -233.02528 0 734200 -233.02529 -233.02529 0.17098859 0.59478403 0.72362014 -0.8054384 -233.02529 0 734300 -233.02529 -233.02529 -0.21976361 -0.2454305 -0.19053854 -0.22332178 -233.02529 0 734400 -233.02529 -233.02529 -0.24130758 -0.63249152 -0.12016323 0.028732003 -233.02529 0 734500 -233.02529 -233.02529 -0.063052525 -0.14987507 -0.19509691 0.1558144 -233.02529 0 734600 -233.02529 -233.02529 -0.007799043 -0.0015630205 -0.005298854 -0.016535254 -233.02529 0 734700 -233.02529 -233.02529 -0.0085212116 -0.01125015 -0.011992593 -0.0023208918 -233.02529 0 734777 -233.02529 -233.02529 0.00040262458 0.00021293469 0.00049048754 0.00050445151 -233.02529 0 Loop time of 13.9235 on 1 procs for 913 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 = -233.021153687 -233.025294487 -233.025294487 Force two-norm initial, final = 0.938306 1.61488e-06 Force max component initial, final = 0.89021 1.10377e-06 Final line search alpha, max atom move = 1 1.10377e-06 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.193 | 11.193 | 11.193 | 0.0 | 80.39 Neigh | 1.4799 | 1.4799 | 1.4799 | 0.0 | 10.63 Comm | 0.46603 | 0.46603 | 0.46603 | 0.0 | 3.35 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.02228 | 0.02228 | 0.02228 | 0.0 | 0.16 Other | | 0.7621 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27640 ave 27640 max 27640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27640 Ave neighs/atom = 238.276 Neighbor list builds = 276 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 : 734777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734777 -233.12644 -233.12644 -104.03162 116.25059 9.8246274 -438.17007 -233.12644 0 734800 -233.13101 -233.13101 -7.2038347 -28.092125 3.9950134 2.4856073 -233.13101 0 734900 -233.13152 -233.13152 -0.27017259 0.055162793 5.4749294 -6.34061 -233.13152 0 735000 -233.13153 -233.13153 -0.11069863 -0.16347884 -0.15709237 -0.011524678 -233.13153 0 735100 -233.13153 -233.13153 -0.18467575 -0.24474449 0.64640209 -0.95568485 -233.13153 0 735200 -233.13153 -233.13153 -0.0072638633 -0.010408811 -0.0094580435 -0.0019247355 -233.13153 0 735300 -233.13153 -233.13153 -0.0020090752 0.0016821208 0.00024560913 -0.0079549555 -233.13153 0 735357 -233.13153 -233.13153 -5.944233e-05 -7.2436774e-05 -5.2743581e-05 -5.3146636e-05 -233.13153 0 Loop time of 8.34682 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.12644198 -233.131530136 -233.131530136 Force two-norm initial, final = 1.01583 2.80887e-07 Force max component initial, final = 0.958354 1.58348e-07 Final line search alpha, max atom move = 1 1.58348e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0239 | 7.0239 | 7.0239 | 0.0 | 84.15 Neigh | 0.62912 | 0.62912 | 0.62912 | 0.0 | 7.54 Comm | 0.18955 | 0.18955 | 0.18955 | 0.0 | 2.27 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.01 Other | | 0.5028 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27663 ave 27663 max 27663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27663 Ave neighs/atom = 238.474 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735357 -233.24098 -233.24098 -111.66499 115.77447 16.429075 -467.19852 -233.24098 0 735400 -233.24665 -233.24665 2.127578 10.838625 4.7060158 -9.1619072 -233.24665 0 735500 -233.24688 -233.24688 -2.0434876 -5.9961064 -4.6497297 4.5153733 -233.24688 0 735600 -233.24689 -233.24689 0.74263367 0.60809658 -0.49224991 2.1120543 -233.24689 0 735700 -233.24689 -233.24689 -0.10342882 0.55108513 0.51325795 -1.3746295 -233.24689 0 735800 -233.24689 -233.24689 0.95387175 1.2262526 1.457172 0.17819065 -233.24689 0 735900 -233.24689 -233.24689 -0.098870278 -0.082059132 -0.039086024 -0.17546568 -233.24689 0 736000 -233.24689 -233.24689 0.17936977 0.085676443 0.23806879 0.21436407 -233.24689 0 736082 -233.24689 -233.24689 -0.0032602342 -0.00043383888 -0.00606816 -0.0032787036 -233.24689 0 Loop time of 10.554 on 1 procs for 725 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.240981347 -233.246888268 -233.246888268 Force two-norm initial, final = 1.07925 2.11586e-05 Force max component initial, final = 1.02149 1.32638e-05 Final line search alpha, max atom move = 1 1.32638e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6386 | 8.6386 | 8.6386 | 0.0 | 81.85 Neigh | 0.77767 | 0.77767 | 0.77767 | 0.0 | 7.37 Comm | 0.3636 | 0.3636 | 0.3636 | 0.0 | 3.45 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.021906 | 0.021906 | 0.021906 | 0.0 | 0.21 Other | | 0.7519 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27655 ave 27655 max 27655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27655 Ave neighs/atom = 238.405 Neighbor list builds = 140 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736082 -233.36043 -233.36043 -117.26174 104.86067 24.966279 -481.61216 -233.36043 0 736100 -233.36582 -233.36582 -10.940141 -19.063018 -14.670618 0.91321293 -233.36582 0 736200 -233.36682 -233.36682 0.73519771 -0.81256623 0.088306801 2.9298526 -233.36682 0 736300 -233.36683 -233.36683 -1.4878224 -0.35535773 -2.384767 -1.7233423 -233.36683 0 736400 -233.36683 -233.36683 -0.015178706 -0.51224881 0.18619037 0.28052232 -233.36683 0 736500 -233.36683 -233.36683 0.017641454 0.045735158 -0.036323192 0.043512396 -233.36683 0 736600 -233.36683 -233.36683 0.0012035188 -0.010955767 0.0063565516 0.0082097715 -233.36683 0 736700 -233.36683 -233.36683 0.00010614192 0.0010096783 0.00013397212 -0.0008252247 -233.36683 0 736800 -233.36683 -233.36683 1.2654113e-07 -3.1874067e-06 -3.6612099e-06 7.22824e-06 -233.36683 0 736876 -233.36683 -233.36683 8.0790377e-10 -1.2695325e-08 -3.4076398e-09 1.8526676e-08 -233.36683 0 Loop time of 11.1636 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.36043288 -233.366828963 -233.366828963 Force two-norm initial, final = 1.10595 5.1121e-11 Force max component initial, final = 1.05263 4.04986e-11 Final line search alpha, max atom move = 1 4.04986e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6828 | 9.6828 | 9.6828 | 0.0 | 86.74 Neigh | 0.4545 | 0.4545 | 0.4545 | 0.0 | 4.07 Comm | 0.22552 | 0.22552 | 0.22552 | 0.0 | 2.02 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.022038 | 0.022038 | 0.022038 | 0.0 | 0.20 Other | | 0.7784 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736876 -233.47905 -233.47905 -113.74203 85.606073 36.326274 -463.15843 -233.47905 0 736900 -233.48453 -233.48453 -42.699479 -56.582122 -8.1848202 -63.331496 -233.48453 0 737000 -233.48511 -233.48511 5.7134576 5.3946099 -6.1881328 17.933896 -233.48511 0 737100 -233.48512 -233.48512 -0.31309906 0.14001394 -2.9344991 1.855188 -233.48512 0 737200 -233.48513 -233.48513 0.71074843 1.7200592 -3.4202815 3.8324676 -233.48513 0 737300 -233.48513 -233.48513 -0.0098976665 -0.0077857738 -0.016737905 -0.0051693208 -233.48513 0 737400 -233.48513 -233.48513 -0.00022917764 -0.011151219 0.00037587266 0.010087813 -233.48513 0 737500 -233.48513 -233.48513 -1.445174e-07 -2.6403709e-06 7.4415697e-07 1.4626617e-06 -233.48513 0 737600 -233.48513 -233.48513 -2.4884491e-08 -1.3197254e-06 1.0086983e-06 2.3637367e-07 -233.48513 0 737700 -233.48513 -233.48513 8.3028874e-09 -6.5813051e-09 -1.2383446e-10 3.1613802e-08 -233.48513 0 737762 -233.48513 -233.48513 -1.6856224e-09 -9.9673835e-10 -3.1156148e-09 -9.4451419e-10 -233.48513 0 Loop time of 12.6489 on 1 procs for 886 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.479048497 -233.485130371 -233.485130371 Force two-norm initial, final = 1.05945 1.01393e-11 Force max component initial, final = 1.01192 6.80494e-12 Final line search alpha, max atom move = 1 6.80494e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.792 | 10.792 | 10.792 | 0.0 | 85.32 Neigh | 0.67763 | 0.67763 | 0.67763 | 0.0 | 5.36 Comm | 0.41258 | 0.41258 | 0.41258 | 0.0 | 3.26 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.022356 | 0.022356 | 0.022356 | 0.0 | 0.18 Other | | 0.7444 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27629 ave 27629 max 27629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27629 Ave neighs/atom = 238.181 Neighbor list builds = 130 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 : 737762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737762 -233.58899 -233.58899 -104.84682 54.89372 50.784386 -420.21857 -233.58899 0 737800 -233.59362 -233.59362 -22.237952 -30.059641 3.9626673 -40.616882 -233.59362 0 737900 -233.59406 -233.59406 -10.382888 -47.87213 5.2877548 11.43571 -233.59406 0 738000 -233.5941 -233.5941 0.49114593 0.83617203 0.13820979 0.49905596 -233.5941 0 738100 -233.5941 -233.5941 0.080159771 0.10974303 0.36632642 -0.23559013 -233.5941 0 738200 -233.5941 -233.5941 0.0004505879 -0.00023823282 0.0024222082 -0.00083221165 -233.5941 0 738300 -233.5941 -233.5941 -0.00039408111 -6.9617056e-05 -0.00034947318 -0.00076315308 -233.5941 0 738400 -233.5941 -233.5941 1.6468944e-05 -6.4134452e-07 -9.5222716e-06 5.9570449e-05 -233.5941 0 738500 -233.5941 -233.5941 2.2910583e-07 1.3854489e-07 1.7520084e-07 3.7357175e-07 -233.5941 0 738600 -233.5941 -233.5941 -4.5336274e-09 -2.2418509e-09 -1.2109185e-08 7.5015319e-10 -233.5941 0 738617 -233.5941 -233.5941 9.232039e-10 2.5331494e-10 1.9714896e-09 5.4480716e-10 -233.5941 0 Loop time of 12.3513 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 = -233.588991528 -233.594104257 -233.594104257 Force two-norm initial, final = 0.957761 8.29387e-12 Force max component initial, final = 0.917787 4.30456e-12 Final line search alpha, max atom move = 1 4.30456e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.27 | 10.27 | 10.27 | 0.0 | 83.15 Neigh | 0.76416 | 0.76416 | 0.76416 | 0.0 | 6.19 Comm | 0.4038 | 0.4038 | 0.4038 | 0.0 | 3.27 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0017347 | 0.0017347 | 0.0017347 | 0.0 | 0.01 Other | | 0.9112 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27614 ave 27614 max 27614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27614 Ave neighs/atom = 238.052 Neighbor list builds = 149 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738617 -233.68178 -233.68178 -89.161487 15.565587 69.965451 -353.0155 -233.68178 0 738700 -233.6852 -233.6852 -22.081792 -11.551672 -34.11792 -20.575784 -233.6852 0 738800 -233.68539 -233.68539 -0.81899031 1.6733864 -2.3283799 -1.8019774 -233.68539 0 738900 -233.6854 -233.6854 0.47121671 0.815133 0.33640821 0.26210891 -233.6854 0 739000 -233.6854 -233.6854 -0.026880953 0.02959215 -0.040024047 -0.070210961 -233.6854 0 739100 -233.6854 -233.6854 0.012247333 0.0019518579 0.038993585 -0.0042034442 -233.6854 0 739200 -233.6854 -233.6854 0.00082745573 -0.00079359659 -0.0032956247 0.0065715884 -233.6854 0 739300 -233.6854 -233.6854 2.5452332e-05 -2.0780315e-05 5.8548118e-06 9.1282499e-05 -233.6854 0 739400 -233.6854 -233.6854 -1.6600703e-09 1.0803217e-08 -2.9228573e-09 -1.2860571e-08 -233.6854 0 739500 -233.6854 -233.6854 -4.5901775e-09 1.6081454e-09 3.751115e-09 -1.9129793e-08 -233.6854 0 739556 -233.6854 -233.6854 -1.3826794e-09 -3.457984e-09 -4.3220557e-09 3.6320014e-09 -233.6854 0 Loop time of 13.3292 on 1 procs for 939 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 = -233.681779813 -233.685396384 -233.685396384 Force two-norm initial, final = 0.807905 1.62755e-11 Force max component initial, final = 0.770783 9.434e-12 Final line search alpha, max atom move = 1 9.434e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.461 | 11.461 | 11.461 | 0.0 | 85.98 Neigh | 0.72063 | 0.72063 | 0.72063 | 0.0 | 5.41 Comm | 0.28859 | 0.28859 | 0.28859 | 0.0 | 2.17 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.022267 | 0.022267 | 0.022267 | 0.0 | 0.17 Other | | 0.8368 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27610 ave 27610 max 27610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27610 Ave neighs/atom = 238.017 Neighbor list builds = 128 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739556 -233.74967 -233.74967 -64.98702 -30.058386 89.735149 -254.63782 -233.74967 0 739600 -233.75152 -233.75152 5.3416211 -2.6215818 -6.1627467 24.809192 -233.75152 0 739700 -233.75158 -233.75158 -1.4717397 1.3122718 -1.8703706 -3.8571204 -233.75158 0 739800 -233.75159 -233.75159 0.46413946 0.18673026 1.0492025 0.15648564 -233.75159 0 739900 -233.75159 -233.75159 -0.72610128 -1.1199483 -0.34226028 -0.71609532 -233.75159 0 740000 -233.75159 -233.75159 -0.046982747 -0.12218494 -0.0045420304 -0.01422127 -233.75159 0 740100 -233.75159 -233.75159 -0.050934697 -0.0020407343 -0.04271538 -0.10804798 -233.75159 0 740200 -233.75159 -233.75159 -0.033835702 0.00275923 -0.034015116 -0.07025122 -233.75159 0 740300 -233.75159 -233.75159 0.014453789 0.034691579 -0.0018527017 0.010522489 -233.75159 0 740400 -233.75159 -233.75159 1.0403336e-05 5.3743348e-05 -3.2526436e-05 9.9930969e-06 -233.75159 0 740415 -233.75159 -233.75159 -9.7239397e-05 -0.00012260399 -9.1620618e-05 -7.7493583e-05 -233.75159 0 Loop time of 12.0753 on 1 procs for 859 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.749667423 -233.751591282 -233.751591282 Force two-norm initial, final = 0.608194 3.7693e-07 Force max component initial, final = 0.555849 2.67587e-07 Final line search alpha, max atom move = 1 2.67587e-07 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.397 | 10.397 | 10.397 | 0.0 | 86.10 Neigh | 0.57631 | 0.57631 | 0.57631 | 0.0 | 4.77 Comm | 0.38898 | 0.38898 | 0.38898 | 0.0 | 3.22 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.038499 | 0.038499 | 0.038499 | 0.0 | 0.32 Other | | 0.674 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27631 ave 27631 max 27631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27631 Ave neighs/atom = 238.198 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 : 740415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740415 -233.78737 -233.78737 -36.272401 -80.640377 111.34834 -139.52516 -233.78737 0 740500 -233.78799 -233.78799 1.9911545 -2.1994466 1.016649 7.1562612 -233.78799 0 740600 -233.788 -233.788 0.26896406 -0.75191971 1.1234891 0.43532276 -233.788 0 740700 -233.788 -233.788 -0.14019929 0.013247357 0.43111201 -0.86495724 -233.788 0 740800 -233.788 -233.788 -0.098904482 -0.1033269 -0.12656427 -0.06682227 -233.788 0 740900 -233.788 -233.788 -0.025042874 -0.016606536 -0.0062312003 -0.052290885 -233.788 0 741000 -233.788 -233.788 -4.4816541e-06 0.015682793 -0.0023389536 -0.013357285 -233.788 0 741100 -233.788 -233.788 -0.016028908 -0.034844449 -0.035750145 0.022507871 -233.788 0 741200 -233.788 -233.788 0.0083589223 0.0050182233 0.0080961343 0.011962409 -233.788 0 741300 -233.788 -233.788 0.0019623715 0.0026417474 0.008695289 -0.0054499219 -233.788 0 741400 -233.788 -233.788 -0.0015725214 -0.0021393625 0.00098054264 -0.0035587443 -233.788 0 741439 -233.788 -233.788 0.00061317026 0.0011488745 -0.0019068054 0.0025974416 -233.788 0 Loop time of 14.1031 on 1 procs for 1024 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.78737128 -233.78800101 -233.78800101 Force two-norm initial, final = 0.434236 8.32396e-06 Force max component initial, final = 0.304518 5.66939e-06 Final line search alpha, max atom move = 1 5.66939e-06 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.645 | 12.645 | 12.645 | 0.0 | 89.66 Neigh | 0.40709 | 0.40709 | 0.40709 | 0.0 | 2.89 Comm | 0.35339 | 0.35339 | 0.35339 | 0.0 | 2.51 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.022585 | 0.022585 | 0.022585 | 0.0 | 0.16 Other | | 0.6745 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27627 ave 27627 max 27627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27627 Ave neighs/atom = 238.164 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 : 741439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741439 -233.79391 -233.79391 -6.5829691 -122.94098 124.66095 -21.468875 -233.79391 0 741500 -233.79402 -233.79402 1.7415576 1.6271792 0.97161419 2.6258794 -233.79402 0 741600 -233.79402 -233.79402 0.27282403 0.37918808 -0.98998362 1.4292676 -233.79402 0 741700 -233.79402 -233.79402 0.14273639 -0.16688448 -0.72818135 1.323275 -233.79402 0 741800 -233.79402 -233.79402 -0.50183846 -0.10526746 -0.85276772 -0.5474802 -233.79402 0 741900 -233.79402 -233.79402 0.0017235609 -0.0060216585 0.018999588 -0.007807247 -233.79402 0 742000 -233.79402 -233.79402 0.002828558 0.0042148172 0.0014264188 0.002844438 -233.79402 0 742053 -233.79402 -233.79402 -0.0011028143 -0.0016050706 -0.00064567411 -0.0010576981 -233.79402 0 Loop time of 8.32534 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.793914186 -233.794019805 -233.794019805 Force two-norm initial, final = 0.385533 4.56643e-06 Force max component initial, final = 0.272052 3.5035e-06 Final line search alpha, max atom move = 1 3.5035e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6072 | 7.6072 | 7.6072 | 0.0 | 91.37 Neigh | 0.092761 | 0.092761 | 0.092761 | 0.0 | 1.11 Comm | 0.11138 | 0.11138 | 0.11138 | 0.0 | 1.34 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.01 Other | | 0.5125 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27606 ave 27606 max 27606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27606 Ave neighs/atom = 237.983 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 : 742053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742053 -233.7727 -233.7727 23.974801 -152.69499 136.35557 88.263826 -233.7727 0 742100 -233.773 -233.773 10.481626 13.839097 -1.1342685 18.740051 -233.773 0 742200 -233.77301 -233.77301 -1.4389314 -2.014432 -0.7126244 -1.5897379 -233.77301 0 742300 -233.77301 -233.77301 -0.086497179 0.56679988 0.10704376 -0.93333518 -233.77301 0 742400 -233.77301 -233.77301 0.0047263747 -0.3728427 0.16151577 0.22550605 -233.77301 0 742500 -233.77301 -233.77301 0.00088005978 0.00031853244 0.0016781034 0.00064354353 -233.77301 0 742600 -233.77301 -233.77301 9.1518409e-05 -0.00031323457 2.3243138e-05 0.00056454666 -233.77301 0 742700 -233.77301 -233.77301 1.1217277e-07 3.6609633e-08 7.4615468e-07 -4.4624599e-07 -233.77301 0 742800 -233.77301 -233.77301 2.067587e-09 8.965566e-08 -1.273104e-07 4.3857506e-08 -233.77301 0 742875 -233.77301 -233.77301 5.7468005e-10 2.1960926e-09 -2.3675765e-09 1.8955241e-09 -233.77301 0 Loop time of 11.216 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 = -233.772695488 -233.77301261 -233.77301261 Force two-norm initial, final = 0.488871 9.56142e-12 Force max component initial, final = 0.333226 5.16582e-12 Final line search alpha, max atom move = 1 5.16582e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8495 | 9.8495 | 9.8495 | 0.0 | 87.82 Neigh | 0.21815 | 0.21815 | 0.21815 | 0.0 | 1.94 Comm | 0.26321 | 0.26321 | 0.26321 | 0.0 | 2.35 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.022097 | 0.022097 | 0.022097 | 0.0 | 0.20 Other | | 0.8627 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27609 ave 27609 max 27609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27609 Ave neighs/atom = 238.009 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 : 742875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742875 -233.73046 -233.73046 42.830174 -175.40122 135.84211 168.04963 -233.73046 0 742900 -233.73126 -233.73126 -44.07008 -39.19466 -37.12045 -55.895129 -233.73126 0 743000 -233.73135 -233.73135 0.92795642 0.54021896 0.53841151 1.7052388 -233.73135 0 743100 -233.73136 -233.73136 0.32624945 0.057389334 0.60581533 0.31554367 -233.73136 0 743200 -233.73136 -233.73136 -0.1956616 -0.076872058 -0.33430261 -0.17581012 -233.73136 0 743300 -233.73136 -233.73136 -0.0013288382 -0.0020746985 0.00066331542 -0.0025751314 -233.73136 0 743400 -233.73136 -233.73136 4.9372117e-05 0.00018280394 0.00036271247 -0.00039740006 -233.73136 0 743476 -233.73136 -233.73136 1.7015339e-05 -0.00011931624 0.00014496561 2.5396657e-05 -233.73136 0 Loop time of 8.62234 on 1 procs for 601 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 = -233.730464339 -233.731358535 -233.731358535 Force two-norm initial, final = 0.614041 4.88571e-07 Force max component initial, final = 0.3828 3.16336e-07 Final line search alpha, max atom move = 1 3.16336e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1348 | 7.1348 | 7.1348 | 0.0 | 82.75 Neigh | 0.49032 | 0.49032 | 0.49032 | 0.0 | 5.69 Comm | 0.27635 | 0.27635 | 0.27635 | 0.0 | 3.21 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.01 Other | | 0.7194 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743476 -233.67555 -233.67555 56.574569 -184.27357 133.18843 220.80884 -233.67555 0 743500 -233.67683 -233.67683 -16.302307 -14.318239 -6.9580949 -27.630588 -233.67683 0 743600 -233.67697 -233.67697 -3.2467656 -6.6997805 2.3542626 -5.394779 -233.67697 0 743700 -233.67698 -233.67698 0.011961958 0.075363109 -0.081866958 0.042389723 -233.67698 0 743800 -233.67698 -233.67698 -0.037221117 -0.061610938 -0.026088013 -0.0239644 -233.67698 0 743888 -233.67698 -233.67698 0.00032067677 0.00075788977 -0.00038056418 0.00058470471 -233.67698 0 Loop time of 5.96707 on 1 procs for 412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.67554634 -233.676976315 -233.676976315 Force two-norm initial, final = 0.701607 7.12842e-06 Force max component initial, final = 0.48195 1.69451e-06 Final line search alpha, max atom move = 1 1.69451e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0792 | 5.0792 | 5.0792 | 0.0 | 85.12 Neigh | 0.39695 | 0.39695 | 0.39695 | 0.0 | 6.65 Comm | 0.18761 | 0.18761 | 0.18761 | 0.0 | 3.14 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.01 Other | | 0.3024 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 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 : 743888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743888 -233.61598 -233.61598 60.646519 -177.22054 116.91437 242.24573 -233.61598 0 743900 -233.61729 -233.61729 27.808986 -14.460128 52.724106 45.162979 -233.61729 0 744000 -233.61762 -233.61762 -1.8793004 -1.6769266 -1.8543032 -2.1066713 -233.61762 0 744100 -233.61763 -233.61763 -1.3571506 -1.9278314 -0.94282836 -1.2007921 -233.61763 0 744200 -233.61763 -233.61763 -0.40729304 -0.51930013 -0.090648714 -0.61193027 -233.61763 0 744300 -233.61763 -233.61763 -0.001714728 0.079707495 -0.030982125 -0.053869555 -233.61763 0 744400 -233.61763 -233.61763 0.027894708 0.015374637 0.030359797 0.037949688 -233.61763 0 744500 -233.61763 -233.61763 2.0960025e-05 0.00015177367 8.7743926e-05 -0.00017663752 -233.61763 0 744600 -233.61763 -233.61763 4.2540852e-08 -2.2505721e-06 1.3434401e-06 1.0347545e-06 -233.61763 0 744700 -233.61763 -233.61763 -8.0895878e-09 -2.3521993e-09 -1.356304e-09 -2.056026e-08 -233.61763 0 744800 -233.61763 -233.61763 -1.321629e-08 6.4217257e-09 -3.2060686e-08 -1.4009911e-08 -233.61763 0 744855 -233.61763 -233.61763 2.4689275e-10 3.7949351e-10 -2.1741131e-10 5.7859606e-10 -233.61763 0 Loop time of 13.3578 on 1 procs for 967 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 = -233.615976711 -233.617626729 -233.617626729 Force two-norm initial, final = 0.714645 3.45264e-12 Force max component initial, final = 0.528816 1.26292e-12 Final line search alpha, max atom move = 1 1.26292e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.891 | 11.891 | 11.891 | 0.0 | 89.02 Neigh | 0.3731 | 0.3731 | 0.3731 | 0.0 | 2.79 Comm | 0.40886 | 0.40886 | 0.40886 | 0.0 | 3.06 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.001955 | 0.001955 | 0.001955 | 0.0 | 0.01 Other | | 0.6827 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27790 ave 27790 max 27790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27790 Ave neighs/atom = 239.569 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 : 744855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744855 -233.55844 -233.55844 57.630321 -162.88898 100.52079 235.25915 -233.55844 0 744900 -233.55989 -233.55989 0.66225777 -5.4652658 -3.6187535 11.070793 -233.55989 0 745000 -233.55997 -233.55997 0.20808762 0.45729813 0.19338873 -0.026424021 -233.55997 0 745100 -233.55997 -233.55997 -0.35405285 -0.14016859 -0.23214862 -0.68984135 -233.55997 0 745200 -233.55997 -233.55997 -0.095612895 -0.44786661 -0.034451343 0.19547927 -233.55997 0 745300 -233.55997 -233.55997 0.012868377 0.0070321268 0.073303606 -0.041730603 -233.55997 0 745400 -233.55997 -233.55997 0.0015081424 0.00066552222 0.00070825562 0.0031506494 -233.55997 0 745500 -233.55997 -233.55997 5.1350876e-06 -0.00032820022 0.00022266787 0.00012093762 -233.55997 0 745600 -233.55997 -233.55997 2.0840372e-05 3.3322247e-05 -6.8291031e-06 3.6027973e-05 -233.55997 0 745655 -233.55997 -233.55997 -1.6302652e-08 1.0645597e-08 -1.6497659e-08 -4.3055895e-08 -233.55997 0 Loop time of 11.1596 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 = -233.558439345 -233.559968688 -233.559968688 Force two-norm initial, final = 0.673641 1.0348e-10 Force max component initial, final = 0.513643 9.39949e-11 Final line search alpha, max atom move = 1 9.39949e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7613 | 9.7613 | 9.7613 | 0.0 | 87.47 Neigh | 0.3431 | 0.3431 | 0.3431 | 0.0 | 3.07 Comm | 0.28979 | 0.28979 | 0.28979 | 0.0 | 2.60 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.021969 | 0.021969 | 0.021969 | 0.0 | 0.20 Other | | 0.7432 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27810 ave 27810 max 27810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27810 Ave neighs/atom = 239.741 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 : 745655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745655 -233.50784 -233.50784 53.565095 -131.72327 82.159724 210.25883 -233.50784 0 745700 -233.50896 -233.50896 -8.4103622 -11.350044 -5.7273982 -8.1536445 -233.50896 0 745800 -233.50903 -233.50903 -1.5881158 -1.2092442 -1.1632408 -2.3918624 -233.50903 0 745900 -233.50903 -233.50903 -0.013488927 -0.089877209 0.049875767 -0.00046533973 -233.50903 0 746000 -233.50903 -233.50903 -0.21680142 -0.38446134 -0.030859325 -0.23508358 -233.50903 0 746100 -233.50903 -233.50903 -0.019136802 -0.0018915466 -0.019054927 -0.036463932 -233.50903 0 746200 -233.50903 -233.50903 -0.042034087 -0.05408064 -0.051127556 -0.020894066 -233.50903 0 746300 -233.50903 -233.50903 -0.0081280253 -0.018136236 -0.017397326 0.011149486 -233.50903 0 746400 -233.50903 -233.50903 -0.0040037473 -0.0050556281 -0.0028290106 -0.004126603 -233.50903 0 746500 -233.50903 -233.50903 -0.0011844888 -0.0015450725 -0.0014070181 -0.00060137583 -233.50903 0 746592 -233.50903 -233.50903 7.0301591e-05 8.1313025e-05 7.6825959e-05 5.2765787e-05 -233.50903 0 Loop time of 12.9243 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 = -233.507840648 -233.509032214 -233.509032214 Force two-norm initial, final = 0.581111 3.25355e-07 Force max component initial, final = 0.459129 1.77617e-07 Final line search alpha, max atom move = 1 1.77617e-07 Iterations, force evaluations = 937 1873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.515 | 11.515 | 11.515 | 0.0 | 89.10 Neigh | 0.34185 | 0.34185 | 0.34185 | 0.0 | 2.64 Comm | 0.28833 | 0.28833 | 0.28833 | 0.0 | 2.23 Output | 0.020813 | 0.020813 | 0.020813 | 0.0 | 0.16 Modify | 0.0019505 | 0.0019505 | 0.0019505 | 0.0 | 0.02 Other | | 0.756 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27824 ave 27824 max 27824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27824 Ave neighs/atom = 239.862 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746592 -233.4678 -233.4678 39.352828 -104.4048 60.761511 161.70177 -233.4678 0 746600 -233.4683 -233.4683 -16.367537 -63.972495 3.8618772 11.008006 -233.4683 0 746700 -233.46853 -233.46853 -2.6672786 -2.981752 -3.2701399 -1.7499438 -233.46853 0 746800 -233.46853 -233.46853 -1.1103617 -1.4178027 -1.4270974 -0.48618512 -233.46853 0 746900 -233.46853 -233.46853 -0.0024572805 0.00052455429 -0.0056011611 -0.0022952346 -233.46853 0 747000 -233.46853 -233.46853 0.0018274413 0.0036681322 0.0017142992 9.9892438e-05 -233.46853 0 747100 -233.46853 -233.46853 0.0012674688 0.00040392968 0.0011003423 0.0022981345 -233.46853 0 747200 -233.46853 -233.46853 7.601228e-06 1.101745e-05 7.0929496e-06 4.6932842e-06 -233.46853 0 747300 -233.46853 -233.46853 1.4117297e-08 2.1503502e-07 1.5190013e-07 -3.2458326e-07 -233.46853 0 747400 -233.46853 -233.46853 1.144043e-10 2.6844269e-10 -6.291261e-09 6.3660312e-09 -233.46853 0 747487 -233.46853 -233.46853 1.2600158e-09 4.6095022e-09 5.1584452e-10 -1.3452993e-09 -233.46853 0 Loop time of 12.3325 on 1 procs for 895 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.467796886 -233.468533265 -233.468533265 Force two-norm initial, final = 0.449143 1.15949e-11 Force max component initial, final = 0.353148 1.00694e-11 Final line search alpha, max atom move = 1 1.00694e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.769 | 10.769 | 10.769 | 0.0 | 87.32 Neigh | 0.28317 | 0.28317 | 0.28317 | 0.0 | 2.30 Comm | 0.38283 | 0.38283 | 0.38283 | 0.0 | 3.10 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0018246 | 0.0018246 | 0.0018246 | 0.0 | 0.01 Other | | 0.895 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27816 ave 27816 max 27816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27816 Ave neighs/atom = 239.793 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 : 747487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747487 -233.44085 -233.44085 22.909932 -69.219268 38.032876 99.916188 -233.44085 0 747500 -233.44111 -233.44111 3.7736453 -2.1003212 10.792951 2.6283058 -233.44111 0 747600 -233.44117 -233.44117 0.47601417 2.4808809 -1.6497967 0.59695831 -233.44117 0 747700 -233.44117 -233.44117 -0.0068357382 1.071668 -0.34200834 -0.75016683 -233.44117 0 747800 -233.44117 -233.44117 -0.060025601 0.37279047 0.28623242 -0.8390997 -233.44117 0 747900 -233.44117 -233.44117 -0.075905697 -0.070255491 -0.083393098 -0.074068502 -233.44117 0 748000 -233.44117 -233.44117 -0.021576057 -0.017044733 -0.026586285 -0.021097152 -233.44117 0 748100 -233.44117 -233.44117 -0.0006599096 -0.0055660304 -0.00034141752 0.0039277191 -233.44117 0 748200 -233.44117 -233.44117 -4.8795976e-07 -1.8492067e-07 -6.6985515e-06 5.4195929e-06 -233.44117 0 748249 -233.44117 -233.44117 3.2771393e-07 -5.4267091e-09 6.5101645e-07 3.3755205e-07 -233.44117 0 Loop time of 10.4582 on 1 procs for 762 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.44085093 -233.441172753 -233.441172753 Force two-norm initial, final = 0.284161 2.18624e-08 Force max component initial, final = 0.218236 4.32384e-09 Final line search alpha, max atom move = 0.5 2.16192e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3147 | 9.3147 | 9.3147 | 0.0 | 89.07 Neigh | 0.29567 | 0.29567 | 0.29567 | 0.0 | 2.83 Comm | 0.17934 | 0.17934 | 0.17934 | 0.0 | 1.71 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 0.01 Other | | 0.6667 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27849 ave 27849 max 27849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27849 Ave neighs/atom = 240.078 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 : 748249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748249 -233.42855 -233.42855 10.643093 -31.589727 17.451435 46.067571 -233.42855 0 748300 -233.42862 -233.42862 -2.8472495 -4.7767187 -2.519535 -1.245495 -233.42862 0 748400 -233.42863 -233.42863 -0.040144499 -0.35312184 0.19346667 0.039221677 -233.42863 0 748500 -233.42863 -233.42863 -0.0032606039 -0.03624488 -0.075078706 0.10154177 -233.42863 0 748600 -233.42863 -233.42863 0.0019754017 0.002185765 0.0017312716 0.0020091686 -233.42863 0 748699 -233.42863 -233.42863 -3.8855387e-05 -0.0001329693 4.1157022e-05 -2.4753883e-05 -233.42863 0 Loop time of 6.19605 on 1 procs for 450 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.428553416 -233.428626057 -233.428626057 Force two-norm initial, final = 0.130827 3.11057e-07 Force max component initial, final = 0.100627 2.9047e-07 Final line search alpha, max atom move = 1 2.9047e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4015 | 5.4015 | 5.4015 | 0.0 | 87.18 Neigh | 0.16585 | 0.16585 | 0.16585 | 0.0 | 2.68 Comm | 0.20214 | 0.20214 | 0.20214 | 0.0 | 3.26 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.01 Other | | 0.4255 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27851 ave 27851 max 27851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27851 Ave neighs/atom = 240.095 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 : 748699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748699 -233.43142 -233.43142 -0.2941682 13.572614 -3.0471571 -11.407961 -233.43142 0 748700 -233.43142 -233.43142 0.30554884 -0.035467841 -1.7041445 2.6562588 -233.43142 0 748800 -233.43143 -233.43143 -0.003442627 -0.71772706 0.16141306 0.54598612 -233.43143 0 748900 -233.43143 -233.43143 -0.372705 -0.55563073 -0.53753931 -0.024944948 -233.43143 0 749000 -233.43143 -233.43143 0.033678837 0.034042251 0.061606862 0.0053873983 -233.43143 0 749100 -233.43143 -233.43143 4.2262942e-05 -6.5061994e-06 0.0002787968 -0.00014550177 -233.43143 0 749200 -233.43143 -233.43143 5.5213587e-07 1.8597542e-06 -8.137037e-07 6.1035715e-07 -233.43143 0 749300 -233.43143 -233.43143 -2.0622385e-09 1.9253206e-09 3.0348705e-10 -8.4155232e-09 -233.43143 0 749307 -233.43143 -233.43143 -5.1730355e-09 -4.2798083e-09 -4.4949147e-09 -6.7443833e-09 -233.43143 0 Loop time of 8.12968 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.431417699 -233.431426539 -233.431426539 Force two-norm initial, final = 0.0405474 2.65058e-11 Force max component initial, final = 0.029648 1.47326e-11 Final line search alpha, max atom move = 1 1.47326e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5277 | 7.5277 | 7.5277 | 0.0 | 92.60 Neigh | 0.068421 | 0.068421 | 0.068421 | 0.0 | 0.84 Comm | 0.15175 | 0.15175 | 0.15175 | 0.0 | 1.87 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.02 Other | | 0.3803 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 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 : 749307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749307 -233.44931 -233.44931 -16.087508 45.332907 -23.166838 -70.428593 -233.44931 0 749400 -233.44945 -233.44945 -0.89313597 1.7320393 -1.0458125 -3.3656348 -233.44945 0 749500 -233.44945 -233.44945 0.091315339 0.25711572 -0.023078295 0.039908594 -233.44945 0 749600 -233.44945 -233.44945 0.052303882 0.10844811 0.038272147 0.010191389 -233.44945 0 749700 -233.44945 -233.44945 -0.011552534 -0.012098205 -0.012390456 -0.010168942 -233.44945 0 749794 -233.44945 -233.44945 -4.9412376e-07 -2.1923371e-07 2.0686395e-06 -3.331777e-06 -233.44945 0 Loop time of 6.70002 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 = -233.44930618 -233.449452072 -233.449452072 Force two-norm initial, final = 0.193561 7.00249e-08 Force max component initial, final = 0.153844 1.59069e-08 Final line search alpha, max atom move = 1 1.59069e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7243 | 5.7243 | 5.7243 | 0.0 | 85.44 Neigh | 0.19881 | 0.19881 | 0.19881 | 0.0 | 2.97 Comm | 0.31049 | 0.31049 | 0.31049 | 0.0 | 4.63 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.02 Other | | 0.4653 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 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 : 749794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749794 -233.48132 -233.48132 -32.376967 76.929512 -46.660953 -127.39946 -233.48132 0 749800 -233.48163 -233.48163 -11.065763 -26.784599 -15.52522 9.1125284 -233.48163 0 749900 -233.48177 -233.48177 1.082786 -0.52900514 0.50051225 3.2768508 -233.48177 0 750000 -233.48177 -233.48177 0.21853076 -0.059486873 0.26424787 0.45083129 -233.48177 0 750100 -233.48177 -233.48177 0.24517131 0.072865371 0.31642879 0.34621978 -233.48177 0 750200 -233.48177 -233.48177 0.22928417 0.17637935 0.25472739 0.25674579 -233.48177 0 750300 -233.48177 -233.48177 0.0056466626 0.010492982 0.0088859732 -0.0024389678 -233.48177 0 750400 -233.48177 -233.48177 -0.00087563489 -0.00061591477 -0.0010529366 -0.00095805334 -233.48177 0 750500 -233.48177 -233.48177 1.6266627e-06 1.6789184e-06 1.8079449e-06 1.3931248e-06 -233.48177 0 750592 -233.48177 -233.48177 7.6650565e-10 1.2287355e-09 -5.8004564e-10 1.6508271e-09 -233.48177 0 Loop time of 10.8407 on 1 procs for 798 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.481315941 -233.481773506 -233.481773506 Force two-norm initial, final = 0.347143 1.15812e-11 Force max component initial, final = 0.278278 3.60605e-12 Final line search alpha, max atom move = 1 3.60605e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6553 | 9.6553 | 9.6553 | 0.0 | 89.07 Neigh | 0.21292 | 0.21292 | 0.21292 | 0.0 | 1.96 Comm | 0.2946 | 0.2946 | 0.2946 | 0.0 | 2.72 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0015681 | 0.0015681 | 0.0015681 | 0.0 | 0.01 Other | | 0.6759 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27881 ave 27881 max 27881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27881 Ave neighs/atom = 240.353 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 : 750592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750592 -233.52542 -233.52542 -45.185944 107.37589 -66.292969 -176.64075 -233.52542 0 750600 -233.52601 -233.52601 -8.2161279 -1.0122048 -5.9143283 -17.721851 -233.52601 0 750700 -233.52628 -233.52628 0.39573546 0.081145584 7.8406338 -6.734573 -233.52628 0 750800 -233.52629 -233.52629 -0.14965303 -0.17314767 -0.94765802 0.6718466 -233.52629 0 750900 -233.52629 -233.52629 -0.20238925 0.77511546 -0.76943643 -0.6128468 -233.52629 0 751000 -233.52629 -233.52629 0.083380047 0.062620648 0.064560567 0.12295893 -233.52629 0 751100 -233.52629 -233.52629 0.049224177 0.031147206 0.05895553 0.057569793 -233.52629 0 751163 -233.52629 -233.52629 -0.015211797 -0.0066642631 -0.026308369 -0.01266276 -233.52629 0 Loop time of 8.0772 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.525417208 -233.526293807 -233.526293807 Force two-norm initial, final = 0.482901 7.17542e-05 Force max component initial, final = 0.385801 5.74581e-05 Final line search alpha, max atom move = 1 5.74581e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8061 | 6.8061 | 6.8061 | 0.0 | 84.26 Neigh | 0.35879 | 0.35879 | 0.35879 | 0.0 | 4.44 Comm | 0.21218 | 0.21218 | 0.21218 | 0.0 | 2.63 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.01 Other | | 0.6987 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27879 ave 27879 max 27879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27879 Ave neighs/atom = 240.336 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 : 751163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751163 -233.57881 -233.57881 -53.949016 135.09413 -84.987502 -211.95367 -233.57881 0 751200 -233.58001 -233.58001 0.18038998 5.1352862 -5.7899472 1.195831 -233.58001 0 751300 -233.5801 -233.5801 0.10214514 0.10575825 -0.09888207 0.29955923 -233.5801 0 751400 -233.5801 -233.5801 -0.24186413 -0.059202794 -0.20800886 -0.45838074 -233.5801 0 751500 -233.5801 -233.5801 0.27205448 0.035897497 0.27213591 0.50813003 -233.5801 0 751600 -233.5801 -233.5801 -0.014753807 -0.0193184 -0.016862645 -0.0080803765 -233.5801 0 751700 -233.5801 -233.5801 -0.00039833441 -0.00032566705 -0.00093388209 6.4545915e-05 -233.5801 0 751800 -233.5801 -233.5801 -1.4563568e-06 -0.00016516354 0.00011707156 4.3722909e-05 -233.5801 0 751900 -233.5801 -233.5801 -1.30932e-05 -2.8567114e-05 -3.3127191e-05 2.2414706e-05 -233.5801 0 752000 -233.5801 -233.5801 3.4738586e-09 3.7119859e-09 3.6620832e-09 3.0475067e-09 -233.5801 0 752096 -233.5801 -233.5801 -7.8608448e-09 -6.1199397e-09 -8.3425079e-09 -9.1200867e-09 -233.5801 0 Loop time of 12.8601 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.578812321 -233.580098477 -233.580098477 Force two-norm initial, final = 0.589832 3.02259e-11 Force max component initial, final = 0.46287 1.99183e-11 Final line search alpha, max atom move = 1 1.99183e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.076 | 11.076 | 11.076 | 0.0 | 86.13 Neigh | 0.44365 | 0.44365 | 0.44365 | 0.0 | 3.45 Comm | 0.41078 | 0.41078 | 0.41078 | 0.0 | 3.19 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.0018711 | 0.0018711 | 0.0018711 | 0.0 | 0.01 Other | | 0.9271 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 752096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752096 -233.63759 -233.63759 -56.882718 161.68588 -102.07355 -230.26049 -233.63759 0 752100 -233.6384 -233.6384 106.17586 244.90037 -54.376753 128.00396 -233.6384 0 752200 -233.63915 -233.63915 1.8618852 4.2948356 -0.55873497 1.8495548 -233.63915 0 752300 -233.63915 -233.63915 -0.59659332 -1.1047749 -0.29078062 -0.39422447 -233.63915 0 752400 -233.63915 -233.63915 -0.28609486 -0.13485055 -0.43135961 -0.29207442 -233.63915 0 752500 -233.63915 -233.63915 -0.00017808328 0.0018882333 0.0003182696 -0.0027407527 -233.63915 0 752600 -233.63915 -233.63915 -6.1704258e-06 -2.5602691e-05 5.4979849e-06 1.5934286e-06 -233.63915 0 752700 -233.63915 -233.63915 -1.4897089e-07 -3.3935646e-07 -1.9693974e-07 8.9383512e-08 -233.63915 0 752800 -233.63915 -233.63915 7.7542146e-10 5.3183491e-09 -2.4252867e-09 -5.6679807e-10 -233.63915 0 752804 -233.63915 -233.63915 -3.1250683e-09 -2.0619011e-09 -4.6823674e-09 -2.6309363e-09 -233.63915 0 Loop time of 9.81246 on 1 procs for 708 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.637590158 -233.639154007 -233.639154007 Force two-norm initial, final = 0.664512 1.59043e-11 Force max component initial, final = 0.502774 1.02239e-11 Final line search alpha, max atom move = 1 1.02239e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4592 | 8.4592 | 8.4592 | 0.0 | 86.21 Neigh | 0.30293 | 0.30293 | 0.30293 | 0.0 | 3.09 Comm | 0.23877 | 0.23877 | 0.23877 | 0.0 | 2.43 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 0.01 Other | | 0.8098 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27905 ave 27905 max 27905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27905 Ave neighs/atom = 240.56 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 : 752804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752804 -233.69625 -233.69625 -57.697415 170.71165 -116.08886 -227.71503 -233.69625 0 752900 -233.6978 -233.6978 -0.15596711 1.4241223 -0.74738187 -1.1446417 -233.6978 0 753000 -233.69781 -233.69781 -0.011300111 -0.085670482 0.39735078 -0.34558064 -233.69781 0 753100 -233.69781 -233.69781 -0.002520062 0.0013142548 -0.0014254021 -0.0074490386 -233.69781 0 753200 -233.69781 -233.69781 -0.0025751538 0.0069675965 -0.016614911 0.0019218535 -233.69781 0 753300 -233.69781 -233.69781 -1.1884413e-05 0.0012016942 -0.00038833719 -0.00084901027 -233.69781 0 753400 -233.69781 -233.69781 6.2559917e-06 8.5136362e-06 7.9383898e-06 2.3159492e-06 -233.69781 0 753500 -233.69781 -233.69781 6.442088e-09 -1.2240431e-08 2.1744513e-08 9.8221818e-09 -233.69781 0 753529 -233.69781 -233.69781 -5.9295219e-09 9.2039805e-09 -1.1902099e-08 -1.5090447e-08 -233.69781 0 Loop time of 10.0896 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.696247568 -233.697808984 -233.697808984 Force two-norm initial, final = 0.681608 4.81961e-11 Force max component initial, final = 0.497137 3.29482e-11 Final line search alpha, max atom move = 1 3.29482e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6301 | 8.6301 | 8.6301 | 0.0 | 85.53 Neigh | 0.38039 | 0.38039 | 0.38039 | 0.0 | 3.77 Comm | 0.36267 | 0.36267 | 0.36267 | 0.0 | 3.59 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0015059 | 0.0015059 | 0.0015059 | 0.0 | 0.01 Other | | 0.7147 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27726 ave 27726 max 27726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27726 Ave neighs/atom = 239.017 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753529 -233.74767 -233.74767 -48.128567 175.33541 -127.13128 -192.58983 -233.74767 0 753600 -233.74886 -233.74886 -3.0008232 -4.5836754 0.22285811 -4.6416524 -233.74886 0 753700 -233.7489 -233.7489 0.16687651 0.16388725 0.15647105 0.18027123 -233.7489 0 753800 -233.7489 -233.7489 -0.078287034 -0.10348166 -0.034752873 -0.096626568 -233.7489 0 753900 -233.7489 -233.7489 -0.001210601 -0.0027774909 0.00053541668 -0.001389729 -233.7489 0 754000 -233.7489 -233.7489 -0.0096582274 -0.01000938 -0.0010777508 -0.017887552 -233.7489 0 754100 -233.7489 -233.7489 -2.7391905e-05 -1.7565006e-05 -2.0962773e-05 -4.3647937e-05 -233.7489 0 754200 -233.7489 -233.7489 -3.7053596e-06 4.2201783e-06 -1.2906227e-05 -2.4300299e-06 -233.7489 0 754300 -233.7489 -233.7489 -4.2955377e-09 -1.1351731e-08 -2.0410612e-09 5.0617963e-10 -233.7489 0 754400 -233.7489 -233.7489 4.3116904e-10 3.9427008e-09 1.6324666e-09 -4.2816603e-09 -233.7489 0 754500 -233.7489 -233.7489 -1.1447011e-09 1.7763517e-09 -4.7433479e-09 -4.6710727e-10 -233.7489 0 754503 -233.7489 -233.7489 -1.6918658e-10 -1.0066895e-09 -4.8547096e-10 9.8460068e-10 -233.7489 0 Loop time of 13.4305 on 1 procs for 974 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.747674082 -233.748895653 -233.748895653 Force two-norm initial, final = 0.641205 3.60848e-12 Force max component initial, final = 0.420389 2.19643e-12 Final line search alpha, max atom move = 1 2.19643e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.923 | 11.923 | 11.923 | 0.0 | 88.77 Neigh | 0.37619 | 0.37619 | 0.37619 | 0.0 | 2.80 Comm | 0.38423 | 0.38423 | 0.38423 | 0.0 | 2.86 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.022434 | 0.022434 | 0.022434 | 0.0 | 0.17 Other | | 0.7244 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27730 ave 27730 max 27730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27730 Ave neighs/atom = 239.052 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754503 -233.78387 -233.78387 -32.794543 166.94039 -131.99876 -133.32526 -233.78387 0 754600 -233.78451 -233.78451 1.3911664 1.1539463 -1.2063715 4.2259243 -233.78451 0 754700 -233.78452 -233.78452 0.81100041 0.42992863 1.2103675 0.79270513 -233.78452 0 754800 -233.78452 -233.78452 -0.097822211 -0.56194616 0.3001644 -0.031684872 -233.78452 0 754900 -233.78452 -233.78452 -0.049902093 0.4720413 0.13241309 -0.75416067 -233.78452 0 755000 -233.78452 -233.78452 0.025088574 0.022497628 0.03402171 0.018746385 -233.78452 0 755100 -233.78452 -233.78452 0.0015724254 -0.00031602557 0.0017420004 0.0032913014 -233.78452 0 755200 -233.78452 -233.78452 -4.964546e-05 5.5405416e-05 -0.00019303188 -1.1309915e-05 -233.78452 0 755300 -233.78452 -233.78452 6.2794402e-08 1.0380049e-07 6.4860356e-08 1.9722361e-08 -233.78452 0 755328 -233.78452 -233.78452 -5.6066735e-09 3.4917414e-08 -3.5768795e-08 -1.5968639e-08 -233.78452 0 Loop time of 11.3664 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.783874274 -233.784524068 -233.784524068 Force two-norm initial, final = 0.553112 1.18827e-10 Force max component initial, final = 0.364353 7.80788e-11 Final line search alpha, max atom move = 1 7.80788e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8163 | 9.8163 | 9.8163 | 0.0 | 86.36 Neigh | 0.44106 | 0.44106 | 0.44106 | 0.0 | 3.88 Comm | 0.32713 | 0.32713 | 0.32713 | 0.0 | 2.88 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0016146 | 0.0016146 | 0.0016146 | 0.0 | 0.01 Other | | 0.7799 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27736 ave 27736 max 27736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27736 Ave neighs/atom = 239.103 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 : 755328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755328 -233.79687 -233.79687 -9.14522 145.94956 -128.7856 -44.599625 -233.79687 0 755400 -233.79704 -233.79704 -1.4843022 -2.0346105 -1.6898976 -0.7283984 -233.79704 0 755500 -233.79704 -233.79704 -0.36656314 0.65271453 -0.62042126 -1.1319827 -233.79704 0 755600 -233.79704 -233.79704 -0.43987679 -1.1902827 0.062030795 -0.19137849 -233.79704 0 755700 -233.79704 -233.79704 -0.023982804 -0.5060658 0.43440172 -0.00028433009 -233.79704 0 755800 -233.79704 -233.79704 0.0042567712 -0.0019038669 0.011047609 0.0036265716 -233.79704 0 755900 -233.79704 -233.79704 0.00070124177 0.0025015009 0.002614565 -0.0030123406 -233.79704 0 756000 -233.79704 -233.79704 1.1609354e-05 0.0001409401 -0.0001298888 2.3776764e-05 -233.79704 0 756100 -233.79704 -233.79704 3.0371792e-08 1.2390832e-07 1.7070053e-07 -2.0349347e-07 -233.79704 0 756200 -233.79704 -233.79704 4.1069961e-09 9.8248033e-09 3.7991901e-09 -1.303005e-09 -233.79704 0 756242 -233.79704 -233.79704 6.5302335e-09 2.9340284e-09 1.6187778e-08 4.688946e-10 -233.79704 0 Loop time of 12.2332 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.796871849 -233.797044236 -233.797044236 Force two-norm initial, final = 0.436874 3.60033e-11 Force max component initial, final = 0.318513 3.53349e-11 Final line search alpha, max atom move = 1 3.53349e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.029 | 11.029 | 11.029 | 0.0 | 90.16 Neigh | 0.13178 | 0.13178 | 0.13178 | 0.0 | 1.08 Comm | 0.28311 | 0.28311 | 0.28311 | 0.0 | 2.31 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0019028 | 0.0019028 | 0.0019028 | 0.0 | 0.02 Other | | 0.7871 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27715 ave 27715 max 27715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27715 Ave neighs/atom = 238.922 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 : 756242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756242 -233.7806 -233.7806 16.912238 110.23486 -121.54306 62.04492 -233.7806 0 756300 -233.78078 -233.78078 0.050838257 2.1630079 0.82863998 -2.8391331 -233.78078 0 756400 -233.78079 -233.78079 1.3069281 2.0595519 0.056564655 1.8046678 -233.78079 0 756500 -233.78079 -233.78079 0.011032836 -0.009300281 0.050285467 -0.0078866775 -233.78079 0 756600 -233.78079 -233.78079 0.0071961548 0.012495115 0.037420769 -0.02832742 -233.78079 0 756700 -233.78079 -233.78079 1.4049496e-05 2.9219927e-05 -0.0004026184 0.00041554696 -233.78079 0 756800 -233.78079 -233.78079 0.00010021339 0.00010865 8.9839882e-05 0.00010215028 -233.78079 0 756900 -233.78079 -233.78079 -1.2357026e-08 -1.4667536e-07 -2.3852441e-07 3.4812868e-07 -233.78079 0 756921 -233.78079 -233.78079 3.0873358e-08 4.0034806e-08 5.9529677e-08 -6.9444082e-09 -233.78079 0 Loop time of 9.25929 on 1 procs for 679 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 = -233.780601727 -233.780785787 -233.780785787 Force two-norm initial, final = 0.384664 2.1334e-10 Force max component initial, final = 0.265244 1.29944e-10 Final line search alpha, max atom move = 1 1.29944e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2534 | 8.2534 | 8.2534 | 0.0 | 89.14 Neigh | 0.17287 | 0.17287 | 0.17287 | 0.0 | 1.87 Comm | 0.34912 | 0.34912 | 0.34912 | 0.0 | 3.77 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.01 Other | | 0.4823 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27720 ave 27720 max 27720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27720 Ave neighs/atom = 238.966 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 : 756921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756921 -233.73274 -233.73274 48.18263 64.686392 -106.24998 186.11148 -233.73274 0 757000 -233.73374 -233.73374 -5.8213702 -18.311067 3.8131539 -2.9661976 -233.73374 0 757100 -233.73376 -233.73376 -0.71233627 -2.1832477 0.36936114 -0.32312226 -233.73376 0 757200 -233.73376 -233.73376 -0.17266249 0.57663766 -1.0802852 -0.014339947 -233.73376 0 757300 -233.73377 -233.73377 -0.69030933 0.21914652 -0.92513708 -1.3649374 -233.73377 0 757400 -233.73377 -233.73377 -0.028887814 -0.056455117 -0.022651265 -0.0075570609 -233.73377 0 757500 -233.73377 -233.73377 -0.0054570496 -0.0032871816 -0.02476572 0.011681753 -233.73377 0 757600 -233.73377 -233.73377 -0.0017293512 0.001144551 -0.0034818262 -0.0028507782 -233.73377 0 757700 -233.73377 -233.73377 -2.0001413e-06 -3.1312153e-06 -2.5836978e-06 -2.8551071e-07 -233.73377 0 757712 -233.73377 -233.73377 -6.0659608e-08 2.0077048e-09 -1.2563957e-07 -5.8346962e-08 -233.73377 0 Loop time of 10.9753 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.732743113 -233.733768047 -233.733768047 Force two-norm initial, final = 0.49888 1.239e-08 Force max component initial, final = 0.406168 3.55421e-09 Final line search alpha, max atom move = 1 3.55421e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5931 | 9.5931 | 9.5931 | 0.0 | 87.41 Neigh | 0.44909 | 0.44909 | 0.44909 | 0.0 | 4.09 Comm | 0.29743 | 0.29743 | 0.29743 | 0.0 | 2.71 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.00 Modify | 0.0016012 | 0.0016012 | 0.0016012 | 0.0 | 0.01 Other | | 0.6338 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27695 ave 27695 max 27695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27695 Ave neighs/atom = 238.75 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 : 757712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757712 -233.65552 -233.65552 75.749239 14.800996 -89.267136 301.71386 -233.65552 0 757800 -233.65806 -233.65806 -0.62754744 -0.9660561 -0.34005357 -0.57653265 -233.65806 0 757900 -233.65809 -233.65809 0.013481572 0.66263564 0.26340817 -0.88559909 -233.65809 0 758000 -233.65809 -233.65809 0.80173702 1.3418951 0.97394903 0.089366971 -233.65809 0 758100 -233.65809 -233.65809 -0.065958499 -0.13078125 0.048592912 -0.11568716 -233.65809 0 758200 -233.65809 -233.65809 -0.13432278 -0.36265317 0.027687458 -0.068002636 -233.65809 0 758300 -233.65809 -233.65809 -0.0064719019 -0.018902969 0.0027326822 -0.0032454192 -233.65809 0 758400 -233.65809 -233.65809 -0.0082726539 -0.015466567 0.013696549 -0.023047944 -233.65809 0 758500 -233.65809 -233.65809 9.0116073e-05 9.5028097e-05 0.00010079385 7.4526271e-05 -233.65809 0 758600 -233.65809 -233.65809 -3.0002224e-06 -3.7522293e-06 -2.8189246e-06 -2.4295134e-06 -233.65809 0 758700 -233.65809 -233.65809 -2.4949456e-09 -4.1760237e-10 -2.8355384e-09 -4.2316961e-09 -233.65809 0 758751 -233.65809 -233.65809 1.2295084e-09 2.0067563e-09 8.9911051e-10 7.8265827e-10 -233.65809 0 Loop time of 14.4262 on 1 procs for 1039 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.655522408 -233.658091982 -233.658091982 Force two-norm initial, final = 0.706698 6.35741e-12 Force max component initial, final = 0.658535 4.38101e-12 Final line search alpha, max atom move = 1 4.38101e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.481 | 12.481 | 12.481 | 0.0 | 86.52 Neigh | 0.57661 | 0.57661 | 0.57661 | 0.0 | 4.00 Comm | 0.35789 | 0.35789 | 0.35789 | 0.0 | 2.48 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.00 Modify | 0.022547 | 0.022547 | 0.022547 | 0.0 | 0.16 Other | | 0.9875 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27684 ave 27684 max 27684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27684 Ave neighs/atom = 238.655 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 : 758751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758751 -233.55521 -233.55521 103.4212 -31.242558 -68.637988 410.14413 -233.55521 0 758800 -233.55948 -233.55948 1.8676546 7.3847043 11.331684 -13.113425 -233.55948 0 758900 -233.55964 -233.55964 -0.42893157 -1.4145118 0.10413321 0.023583901 -233.55964 0 759000 -233.55965 -233.55965 0.46622842 2.0586399 -1.1658881 0.50593344 -233.55965 0 759100 -233.55965 -233.55965 0.29018552 0.77493838 -0.0097825932 0.10540079 -233.55965 0 759200 -233.55965 -233.55965 0.28814872 0.30648473 0.33821495 0.21974648 -233.55965 0 759300 -233.55965 -233.55965 0.1219753 0.098900983 0.13921768 0.12780723 -233.55965 0 759400 -233.55965 -233.55965 0.14823937 0.064931421 0.1393819 0.24040478 -233.55965 0 759500 -233.55965 -233.55965 0.0021467163 0.022484831 0.0088311781 -0.02487586 -233.55965 0 759600 -233.55965 -233.55965 -0.0016195489 -0.0029938268 -0.0012590505 -0.00060576924 -233.55965 0 759700 -233.55965 -233.55965 -9.2468763e-06 7.3520441e-05 -6.3792112e-05 -3.7468957e-05 -233.55965 0 759800 -233.55965 -233.55965 -6.1028749e-08 -2.5744732e-07 -5.0554092e-08 1.2491516e-07 -233.55965 0 759900 -233.55965 -233.55965 -7.2079759e-09 -1.3095166e-08 -1.943113e-08 1.0902368e-08 -233.55965 0 760000 -233.55965 -233.55965 1.638182e-09 1.4390069e-09 3.3923677e-09 8.3171461e-11 -233.55965 0 760014 -233.55965 -233.55965 -2.0398566e-10 -6.6144863e-09 -4.0118181e-10 6.4037111e-09 -233.55965 0 Loop time of 17.5259 on 1 procs for 1263 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.555206041 -233.559646511 -233.559646511 Force two-norm initial, final = 0.935692 2.06383e-11 Force max component initial, final = 0.895368 1.44454e-11 Final line search alpha, max atom move = 1 1.44454e-11 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.427 | 15.427 | 15.427 | 0.0 | 88.02 Neigh | 0.48917 | 0.48917 | 0.48917 | 0.0 | 2.79 Comm | 0.58768 | 0.58768 | 0.58768 | 0.0 | 3.35 Output | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.00 Modify | 0.0025983 | 0.0025983 | 0.0025983 | 0.0 | 0.01 Other | | 1.019 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 125 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 : 760014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760014 -233.44035 -233.44035 119.99819 -72.863806 -49.461728 482.32011 -233.44035 0 760100 -233.44617 -233.44617 -20.980978 -47.290137 -6.2868499 -9.3659483 -233.44617 0 760200 -233.44631 -233.44631 0.017313474 0.20885005 -0.30264493 0.1457353 -233.44631 0 760300 -233.44631 -233.44631 -0.1579098 0.27195315 -0.31745895 -0.4282236 -233.44631 0 760400 -233.44631 -233.44631 0.0063765047 0.02866565 -0.024112692 0.014576556 -233.44631 0 760500 -233.44631 -233.44631 0.0014467076 -0.0008772307 0.0011158916 0.004101462 -233.44631 0 760583 -233.44631 -233.44631 -7.0291753e-05 -4.1636322e-05 -0.00011562631 -5.3612632e-05 -233.44631 0 Loop time of 8.24707 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.440354676 -233.446309865 -233.446309865 Force two-norm initial, final = 1.09987 2.93678e-07 Force max component initial, final = 1.05321 2.52564e-07 Final line search alpha, max atom move = 1 2.52564e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9078 | 6.9078 | 6.9078 | 0.0 | 83.76 Neigh | 0.59197 | 0.59197 | 0.59197 | 0.0 | 7.18 Comm | 0.276 | 0.276 | 0.276 | 0.0 | 3.35 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.00 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.01 Other | | 0.4699 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 117 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760583 -233.3197 -233.3197 125.15367 -106.30628 -38.199083 519.96636 -233.3197 0 760600 -233.32532 -233.32532 -21.688461 -20.304241 -28.741259 -16.019881 -233.32532 0 760700 -233.32641 -233.32641 1.8286192 8.004176 0.1311584 -2.6494767 -233.32641 0 760800 -233.32642 -233.32642 -0.33479664 -0.77345397 -0.4819428 0.25100685 -233.32642 0 760900 -233.32642 -233.32642 0.0063709142 0.081591201 -0.1471764 0.084697938 -233.32642 0 761000 -233.32642 -233.32642 -0.0098270962 0.0091688411 -0.018331333 -0.020318796 -233.32642 0 761100 -233.32642 -233.32642 -0.00048737232 -0.00043457156 -0.00031593412 -0.00071161127 -233.32642 0 761200 -233.32642 -233.32642 -2.7545984e-06 -4.517294e-07 -5.9727972e-06 -1.8392687e-06 -233.32642 0 761300 -233.32642 -233.32642 -1.9995275e-08 -1.8269739e-08 -1.2045995e-08 -2.9670092e-08 -233.32642 0 761348 -233.32642 -233.32642 -1.769042e-08 -4.542721e-08 -2.3741387e-08 1.6097338e-08 -233.32642 0 Loop time of 10.873 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.319704932 -233.326415857 -233.326415857 Force two-norm initial, final = 1.19302 1.18048e-10 Force max component initial, final = 1.13578 9.92832e-11 Final line search alpha, max atom move = 1 9.92832e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.357 | 9.357 | 9.357 | 0.0 | 86.06 Neigh | 0.59626 | 0.59626 | 0.59626 | 0.0 | 5.48 Comm | 0.279 | 0.279 | 0.279 | 0.0 | 2.57 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0015326 | 0.0015326 | 0.0015326 | 0.0 | 0.01 Other | | 0.6389 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27693 ave 27693 max 27693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27693 Ave neighs/atom = 238.733 Neighbor list builds = 121 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 : 761348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761348 -233.2004 -233.2004 125.09518 -126.13573 -24.865843 526.28712 -233.2004 0 761400 -233.20688 -233.20688 2.9809833 3.9082819 5.7475149 -0.71284696 -233.20688 0 761500 -233.20713 -233.20713 -1.1154371 -0.36631373 3.6129598 -6.5929575 -233.20713 0 761600 -233.20714 -233.20714 -0.46138141 -0.31334434 -0.16178351 -0.90901638 -233.20714 0 761700 -233.20714 -233.20714 0.010568546 4.1813782e-06 0.0069609029 0.024740554 -233.20714 0 761789 -233.20714 -233.20714 -0.0079789733 0.0052156975 -0.018252384 -0.010900233 -233.20714 0 Loop time of 6.59466 on 1 procs for 441 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.200401908 -233.207140306 -233.207140306 Force two-norm initial, final = 1.21418 4.90825e-05 Force max component initial, final = 1.14998 3.98947e-05 Final line search alpha, max atom move = 1 3.98947e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2943 | 5.2943 | 5.2943 | 0.0 | 80.28 Neigh | 0.69034 | 0.69034 | 0.69034 | 0.0 | 10.47 Comm | 0.094134 | 0.094134 | 0.094134 | 0.0 | 1.43 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.017211 | 0.017211 | 0.017211 | 0.0 | 0.26 Other | | 0.4985 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 124 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 : 761789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761789 -233.17746 -233.17746 30.163324 2.088264 -37.462431 125.86414 -233.17746 0 761800 -233.17777 -233.17777 -0.036815082 -0.010652814 2.5777925 -2.677585 -233.17777 0 761900 -233.17785 -233.17785 1.1673026 -0.77231957 -0.7006316 4.9748591 -233.17785 0 762000 -233.17786 -233.17786 -0.15120803 -0.11483546 0.060836518 -0.39962515 -233.17786 0 762100 -233.17786 -233.17786 0.028211118 -0.075746568 0.036324972 0.12405495 -233.17786 0 762200 -233.17786 -233.17786 -0.00034424651 -0.022006926 0.014268807 0.0067053794 -233.17786 0 762300 -233.17786 -233.17786 0.0034733021 0.0016434133 0.0042491698 0.0045273232 -233.17786 0 762400 -233.17786 -233.17786 -0.00036864986 -4.171787e-05 -0.00050250986 -0.00056172186 -233.17786 0 762500 -233.17786 -233.17786 1.4052871e-06 1.4091985e-06 1.3826789e-06 1.423984e-06 -233.17786 0 762600 -233.17786 -233.17786 1.1446265e-09 -7.7012815e-10 -9.5220991e-10 5.1562176e-09 -233.17786 0 762623 -233.17786 -233.17786 -9.3901424e-11 7.8158087e-10 -1.0109185e-09 -5.2366615e-11 -233.17786 0 Loop time of 11.5072 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.177457517 -233.177856217 -233.177856217 Force two-norm initial, final = 0.294221 4.7478e-12 Force max component initial, final = 0.275122 2.21002e-12 Final line search alpha, max atom move = 1 2.21002e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.368 | 10.368 | 10.368 | 0.0 | 90.10 Neigh | 0.26175 | 0.26175 | 0.26175 | 0.0 | 2.27 Comm | 0.25839 | 0.25839 | 0.25839 | 0.0 | 2.25 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0016391 | 0.0016391 | 0.0016391 | 0.0 | 0.01 Other | | 0.6171 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762623 -233.0562 -233.0562 128.48699 -123.54424 -20.056977 529.06219 -233.0562 0 762700 -233.06253 -233.06253 2.6208508 8.9173635 -18.870101 17.81529 -233.06253 0 762800 -233.06268 -233.06268 2.2127624 2.8648005 2.9679899 0.80549687 -233.06268 0 762900 -233.06268 -233.06268 0.71501819 1.3318569 0.96365878 -0.1504611 -233.06268 0 763000 -233.06268 -233.06268 1.9007314 1.1161724 2.6646154 1.9214064 -233.06268 0 763100 -233.06268 -233.06268 0.014183311 0.00076105155 0.015703118 0.026085762 -233.06268 0 763120 -233.06268 -233.06268 0.0069401369 -0.0031746208 -0.00097824603 0.024973278 -233.06268 0 Loop time of 7.22529 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.056203568 -233.062680374 -233.062680374 Force two-norm initial, final = 1.21741 6.05512e-05 Force max component initial, final = 1.15656 5.45868e-05 Final line search alpha, max atom move = 1 5.45868e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1139 | 6.1139 | 6.1139 | 0.0 | 84.62 Neigh | 0.58156 | 0.58156 | 0.58156 | 0.0 | 8.05 Comm | 0.16878 | 0.16878 | 0.16878 | 0.0 | 2.34 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.01 Other | | 0.3598 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763120 -232.95365 -232.95365 117.40604 -118.99205 -12.231208 483.44137 -232.95365 0 763200 -232.95892 -232.95892 15.426437 15.588122 12.285483 18.405704 -232.95892 0 763300 -232.95896 -232.95896 -0.49817285 -1.0279196 -2.1670901 1.7004912 -232.95896 0 763400 -232.95896 -232.95896 -0.41642816 -0.31598096 -0.58888744 -0.3444161 -232.95896 0 763500 -232.95896 -232.95896 -0.02757976 0.017769543 -0.044873973 -0.055634851 -232.95896 0 763600 -232.95896 -232.95896 0.00495753 -0.053802486 0.042986084 0.025688992 -232.95896 0 763678 -232.95896 -232.95896 0.013465532 -0.00357464 0.028109409 0.015861827 -232.95896 0 Loop time of 8.50897 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.95365057 -232.958964306 -232.958964306 Force two-norm initial, final = 1.11492 7.4347e-05 Force max component initial, final = 1.05724 6.14896e-05 Final line search alpha, max atom move = 1 6.14896e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9906 | 6.9906 | 6.9906 | 0.0 | 82.16 Neigh | 0.86156 | 0.86156 | 0.86156 | 0.0 | 10.13 Comm | 0.18641 | 0.18641 | 0.18641 | 0.0 | 2.19 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.01 Other | | 0.469 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27586 ave 27586 max 27586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27586 Ave neighs/atom = 237.81 Neighbor list builds = 178 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 : 763678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763678 -232.86523 -232.86523 101.38353 -108.01852 -6.7354117 418.90451 -232.86523 0 763700 -232.86871 -232.86871 1.3637303 3.124774 2.3257074 -1.3592905 -232.86871 0 763800 -232.86922 -232.86922 0.7476942 3.8501352 -7.2569859 5.6499333 -232.86922 0 763900 -232.86923 -232.86923 -0.099365357 0.54509961 -0.37192807 -0.47126761 -232.86923 0 764000 -232.86923 -232.86923 -0.43494339 -0.49705694 -0.32838251 -0.47939072 -232.86923 0 764100 -232.86923 -232.86923 0.054686796 -0.051222776 0.15139107 0.063892093 -232.86923 0 764200 -232.86923 -232.86923 0.035865486 0.07246262 0.033304735 0.001829104 -232.86923 0 764300 -232.86923 -232.86923 0.035548608 0.031031136 0.062324092 0.013290595 -232.86923 0 764400 -232.86923 -232.86923 0.00037978338 0.0079924368 0.0007018328 -0.0075549195 -232.86923 0 764500 -232.86923 -232.86923 -3.4858294e-08 -3.7214061e-07 -7.386891e-06 7.6544567e-06 -232.86923 0 764600 -232.86923 -232.86923 -1.0221428e-08 -2.990354e-07 1.7418831e-07 9.418281e-08 -232.86923 0 764700 -232.86923 -232.86923 3.4996774e-10 5.7333533e-10 -8.7099671e-10 1.3475646e-09 -232.86923 0 764707 -232.86923 -232.86923 -3.5909087e-10 8.3754539e-11 -1.2004762e-09 3.9449106e-11 -232.86923 0 Loop time of 14.3826 on 1 procs for 1029 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.865225344 -232.869230642 -232.869230642 Force two-norm initial, final = 0.968767 6.79845e-12 Force max component initial, final = 0.916425 2.62689e-12 Final line search alpha, max atom move = 1 2.62689e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.397 | 12.397 | 12.397 | 0.0 | 86.19 Neigh | 0.60164 | 0.60164 | 0.60164 | 0.0 | 4.18 Comm | 0.41862 | 0.41862 | 0.41862 | 0.0 | 2.91 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.022421 | 0.022421 | 0.022421 | 0.0 | 0.16 Other | | 0.9428 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27712 ave 27712 max 27712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27712 Ave neighs/atom = 238.897 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764707 -232.79225 -232.79225 85.953318 -93.73194 -2.351278 353.94317 -232.79225 0 764800 -232.79501 -232.79501 -2.2999426 -3.438789 -3.3883102 -0.072728591 -232.79501 0 764900 -232.79505 -232.79505 0.014292349 0.19659323 0.024660707 -0.17837689 -232.79505 0 765000 -232.79505 -232.79505 0.10186422 -0.22607482 0.22727106 0.30439642 -232.79505 0 765100 -232.79505 -232.79505 -0.36541189 -0.20079206 -0.46436805 -0.43107555 -232.79505 0 765200 -232.79505 -232.79505 0.019346988 0.0098752078 0.048848037 -0.00068228143 -232.79505 0 765300 -232.79505 -232.79505 -0.010268554 -0.016667827 -0.018508278 0.0043704441 -232.79505 0 765400 -232.79505 -232.79505 0.0059068377 0.01156856 0.0090718031 -0.0029198495 -232.79505 0 765500 -232.79505 -232.79505 0.0041680914 -0.0052966413 -0.0017293437 0.019530259 -232.79505 0 765600 -232.79505 -232.79505 0.00028837355 0.00024476187 9.7375537e-05 0.00052298325 -232.79505 0 765700 -232.79505 -232.79505 1.4866569e-05 1.9806489e-05 1.2133006e-05 1.2660213e-05 -232.79505 0 765716 -232.79505 -232.79505 -2.1151308e-06 -1.9512229e-06 -4.1324558e-07 -3.980924e-06 -232.79505 0 Loop time of 14.1752 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 = -232.792252224 -232.795049272 -232.795049272 Force two-norm initial, final = 0.819276 1.08467e-08 Force max component initial, final = 0.774556 8.71127e-09 Final line search alpha, max atom move = 1 8.71127e-09 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.379 | 12.379 | 12.379 | 0.0 | 87.33 Neigh | 0.61442 | 0.61442 | 0.61442 | 0.0 | 4.33 Comm | 0.35763 | 0.35763 | 0.35763 | 0.0 | 2.52 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0021257 | 0.0021257 | 0.0021257 | 0.0 | 0.01 Other | | 0.8215 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27670 ave 27670 max 27670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27670 Ave neighs/atom = 238.534 Neighbor list builds = 115 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 : 765716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765716 -232.7358 -232.7358 68.961682 -76.022542 0.33946803 282.56812 -232.7358 0 765800 -232.73751 -232.73751 0.96299192 0.8396591 1.1590008 0.89031583 -232.73751 0 765900 -232.73753 -232.73753 -0.11147571 0.55189179 0.11477359 -1.0010925 -232.73753 0 766000 -232.73753 -232.73753 0.058050056 0.47753098 -0.14776691 -0.15561389 -232.73753 0 766100 -232.73753 -232.73753 0.16248377 0.29532967 0.035303074 0.15681857 -232.73753 0 766200 -232.73753 -232.73753 -0.0041320162 -0.0090329777 -0.01217319 0.0088101186 -232.73753 0 766300 -232.73753 -232.73753 -6.2372811e-05 6.9169184e-07 0.00010849359 -0.00029630371 -232.73753 0 766400 -232.73753 -232.73753 2.3914101e-06 6.4025272e-06 6.531338e-06 -5.7596348e-06 -232.73753 0 766500 -232.73753 -232.73753 1.2446077e-07 1.3339978e-07 2.3906125e-07 9.2128518e-10 -232.73753 0 766600 -232.73753 -232.73753 -4.1356304e-10 -1.0189121e-08 1.466301e-08 -5.7145782e-09 -232.73753 0 766628 -232.73753 -232.73753 -4.4184956e-09 3.432024e-09 4.6169477e-09 -2.1304459e-08 -232.73753 0 Loop time of 12.6466 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 = -232.735803877 -232.737532841 -232.737532841 Force two-norm initial, final = 0.654138 4.91515e-11 Force max component initial, final = 0.618531 4.6633e-11 Final line search alpha, max atom move = 1 4.6633e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.99 | 10.99 | 10.99 | 0.0 | 86.90 Neigh | 0.42263 | 0.42263 | 0.42263 | 0.0 | 3.34 Comm | 0.32097 | 0.32097 | 0.32097 | 0.0 | 2.54 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0018919 | 0.0018919 | 0.0018919 | 0.0 | 0.01 Other | | 0.9105 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27674 ave 27674 max 27674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27674 Ave neighs/atom = 238.569 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 : 766628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766628 -232.69624 -232.69624 47.099701 -55.19509 -0.011309907 196.5055 -232.69624 0 766700 -232.69708 -232.69708 0.20036283 1.6739583 -0.21396875 -0.85890112 -232.69708 0 766800 -232.69709 -232.69709 -0.50033457 -1.1638328 -0.19093985 -0.14623102 -232.69709 0 766900 -232.69709 -232.69709 0.076423058 -0.48188529 0.37688833 0.33426614 -232.69709 0 767000 -232.69709 -232.69709 0.017461502 -0.086788562 0.12379694 0.015376122 -232.69709 0 767100 -232.69709 -232.69709 -0.019544822 -0.020620844 -0.032119881 -0.0058937426 -232.69709 0 767200 -232.69709 -232.69709 -0.043048324 -0.016561351 -0.015305432 -0.09727819 -232.69709 0 767300 -232.69709 -232.69709 -0.0041012896 -0.0065141749 -0.0057998703 1.0176367e-05 -232.69709 0 767400 -232.69709 -232.69709 1.1038208e-06 -9.1167072e-05 2.1642232e-05 7.2836302e-05 -232.69709 0 767500 -232.69709 -232.69709 -1.7415726e-07 -2.3532486e-07 -3.1205217e-09 -2.8402641e-07 -232.69709 0 767565 -232.69709 -232.69709 -2.0108103e-08 -9.8805409e-08 -5.072338e-09 4.3553439e-08 -232.69709 0 Loop time of 12.8326 on 1 procs for 937 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 = -232.696236175 -232.697093 -232.697093 Force two-norm initial, final = 0.456456 2.3969e-10 Force max component initial, final = 0.430238 2.16375e-10 Final line search alpha, max atom move = 1 2.16375e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.533 | 11.533 | 11.533 | 0.0 | 89.87 Neigh | 0.27415 | 0.27415 | 0.27415 | 0.0 | 2.14 Comm | 0.31599 | 0.31599 | 0.31599 | 0.0 | 2.46 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.038641 | 0.038641 | 0.038641 | 0.0 | 0.30 Other | | 0.6706 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27644 ave 27644 max 27644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27644 Ave neighs/atom = 238.31 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 : 767565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767565 -232.6737 -232.6737 23.26288 -33.18486 -4.8304982 107.804 -232.6737 0 767600 -232.67396 -232.67396 -1.5031685 -0.70999067 -4.2761021 0.47658738 -232.67396 0 767700 -232.67398 -232.67398 -0.57522195 -1.2923229 -1.2135096 0.78016665 -232.67398 0 767800 -232.67398 -232.67398 -0.4685114 -1.8743556 -1.3426561 1.8114775 -232.67398 0 767900 -232.67398 -232.67398 0.19710603 0.37246437 0.3735614 -0.15470769 -232.67398 0 768000 -232.67398 -232.67398 0.010000861 0.0083183632 0.10179216 -0.080107936 -232.67398 0 768100 -232.67398 -232.67398 0.0049737317 0.028352312 0.011222213 -0.024653329 -232.67398 0 768200 -232.67398 -232.67398 -0.00052257347 -0.00055574203 -0.0011241582 0.00011217981 -232.67398 0 768300 -232.67398 -232.67398 -1.6437194e-05 -0.00013384733 -0.0001482611 0.00023279684 -232.67398 0 768400 -232.67398 -232.67398 1.4424392e-09 1.2973099e-08 1.3391148e-08 -2.203693e-08 -232.67398 0 768500 -232.67398 -232.67398 1.3470517e-08 3.2430853e-08 -1.1551802e-08 1.9532501e-08 -232.67398 0 768528 -232.67398 -232.67398 -1.2741526e-09 -2.5684498e-09 -7.0932136e-10 -5.4468671e-10 -232.67398 0 Loop time of 13.0976 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.67370243 -232.673979774 -232.673979774 Force two-norm initial, final = 0.25286 6.97674e-12 Force max component initial, final = 0.236067 5.62499e-12 Final line search alpha, max atom move = 1 5.62499e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.764 | 11.764 | 11.764 | 0.0 | 89.82 Neigh | 0.19818 | 0.19818 | 0.19818 | 0.0 | 1.51 Comm | 0.34902 | 0.34902 | 0.34902 | 0.0 | 2.66 Output | 0.01673 | 0.01673 | 0.01673 | 0.0 | 0.13 Modify | 0.0019569 | 0.0019569 | 0.0019569 | 0.0 | 0.01 Other | | 0.7679 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27638 ave 27638 max 27638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27638 Ave neighs/atom = 238.259 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 : 768528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768528 -232.66831 -232.66831 7.1585894 -4.5466709 -1.9857815 28.008221 -232.66831 0 768600 -232.66833 -232.66833 0.54087718 1.4539854 -0.62514196 0.79378807 -232.66833 0 768700 -232.66833 -232.66833 -1.138692 -0.87283817 -1.5355854 -1.0076524 -232.66833 0 768800 -232.66833 -232.66833 -0.023091538 0.25519036 -0.14107303 -0.18339194 -232.66833 0 768900 -232.66833 -232.66833 0.00082378726 -0.013878355 -0.063361425 0.079711141 -232.66833 0 769000 -232.66833 -232.66833 0.0028524341 0.015055927 -0.0053288451 -0.0011697791 -232.66833 0 769100 -232.66833 -232.66833 0.00011546546 0.00019219016 2.31347e-05 0.00013107151 -232.66833 0 769200 -232.66833 -232.66833 8.9169904e-07 7.2804779e-07 6.3105121e-07 1.3159981e-06 -232.66833 0 769300 -232.66833 -232.66833 8.0494234e-09 -4.1130562e-08 5.0283317e-08 1.4995515e-08 -232.66833 0 769400 -232.66833 -232.66833 -2.6172512e-08 -5.0867969e-08 -4.0026259e-08 1.2376692e-08 -232.66833 0 769408 -232.66833 -232.66833 -2.1672727e-09 -6.3146692e-10 -1.2961285e-09 -4.5742227e-09 -232.66833 0 Loop time of 11.8703 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.66830647 -232.668334217 -232.668334217 Force two-norm initial, final = 0.0644892 1.51128e-11 Force max component initial, final = 0.0613369 1.00173e-11 Final line search alpha, max atom move = 1 1.00173e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.649 | 10.649 | 10.649 | 0.0 | 89.71 Neigh | 0.077784 | 0.077784 | 0.077784 | 0.0 | 0.66 Comm | 0.32988 | 0.32988 | 0.32988 | 0.0 | 2.78 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.0017574 | 0.0017574 | 0.0017574 | 0.0 | 0.01 Other | | 0.8111 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27651 ave 27651 max 27651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27651 Ave neighs/atom = 238.371 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769408 -232.68011 -232.68011 -8.7545694 20.290935 5.7380402 -52.292683 -232.68011 0 769500 -232.68019 -232.68019 -0.55336009 -1.5920338 0.010740158 -0.078786661 -232.68019 0 769600 -232.68019 -232.68019 0.12480514 0.45143678 0.12809818 -0.20511954 -232.68019 0 769700 -232.68019 -232.68019 0.0029333194 -0.58388741 0.40035905 0.19232831 -232.68019 0 769800 -232.68019 -232.68019 0.042605346 -0.039100786 0.084745471 0.082171352 -232.68019 0 769900 -232.68019 -232.68019 0.026748271 0.028779262 0.066883137 -0.015417587 -232.68019 0 770000 -232.68019 -232.68019 0.037696734 0.061778755 0.18378734 -0.13247589 -232.68019 0 770100 -232.68019 -232.68019 0.0072143085 0.035563989 0.0032091481 -0.017130211 -232.68019 0 770200 -232.68019 -232.68019 1.4002427e-05 0.001605088 0.0010958384 -0.0026589192 -232.68019 0 770300 -232.68019 -232.68019 2.1805846e-05 2.1569107e-05 2.3319096e-05 2.0529336e-05 -232.68019 0 770355 -232.68019 -232.68019 -2.9264156e-05 -2.1242368e-05 -3.5534994e-05 -3.1015105e-05 -232.68019 0 Loop time of 12.8081 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.680114069 -232.680192627 -232.680192627 Force two-norm initial, final = 0.126611 1.1346e-07 Force max component initial, final = 0.114522 7.78197e-08 Final line search alpha, max atom move = 1 7.78197e-08 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.561 | 11.561 | 11.561 | 0.0 | 90.26 Neigh | 0.14145 | 0.14145 | 0.14145 | 0.0 | 1.10 Comm | 0.4325 | 0.4325 | 0.4325 | 0.0 | 3.38 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0019088 | 0.0019088 | 0.0019088 | 0.0 | 0.01 Other | | 0.6709 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27649 ave 27649 max 27649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27649 Ave neighs/atom = 238.353 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 : 770355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770355 -232.70905 -232.70905 -31.108092 38.836183 1.8155256 -133.97599 -232.70905 0 770400 -232.70946 -232.70946 -1.343101 -0.54531678 -2.675575 -0.80841117 -232.70946 0 770500 -232.70948 -232.70948 -0.9042771 -0.81958141 -1.8837376 -0.0095123212 -232.70948 0 770600 -232.70948 -232.70948 -0.71489899 -1.1328769 -0.026950376 -0.98486974 -232.70948 0 770700 -232.70949 -232.70949 -0.52335546 -1.689871 1.3550028 -1.2351982 -232.70949 0 770800 -232.70949 -232.70949 -0.04418385 -0.058217148 -0.058405802 -0.015928599 -232.70949 0 770900 -232.70949 -232.70949 0.00056994778 0.011857076 -0.0063999564 -0.0037472767 -232.70949 0 771000 -232.70949 -232.70949 3.4946943e-05 6.7749726e-05 6.1224025e-05 -2.4132921e-05 -232.70949 0 771100 -232.70949 -232.70949 4.3449924e-08 1.5267602e-07 -7.2242373e-08 4.9916129e-08 -232.70949 0 771200 -232.70949 -232.70949 1.2211994e-09 3.2993568e-09 -1.1663701e-09 1.5306115e-09 -232.70949 0 771236 -232.70949 -232.70949 -1.8574574e-09 -1.0775345e-09 -3.3639416e-09 -1.1308959e-09 -232.70949 0 Loop time of 12.0356 on 1 procs for 881 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.70905282 -232.709487014 -232.709487014 Force two-norm initial, final = 0.312383 8.37555e-12 Force max component initial, final = 0.293399 7.3662e-12 Final line search alpha, max atom move = 1 7.3662e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.715 | 10.715 | 10.715 | 0.0 | 89.03 Neigh | 0.22653 | 0.22653 | 0.22653 | 0.0 | 1.88 Comm | 0.32454 | 0.32454 | 0.32454 | 0.0 | 2.70 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0017996 | 0.0017996 | 0.0017996 | 0.0 | 0.01 Other | | 0.7668 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27649 ave 27649 max 27649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27649 Ave neighs/atom = 238.353 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 : 771236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771236 -232.75493 -232.75493 -51.03834 61.500583 1.3777868 -215.99339 -232.75493 0 771300 -232.75598 -232.75598 -2.9602949 -7.7127183 13.448319 -14.616486 -232.75598 0 771400 -232.75602 -232.75602 1.4170066 2.5298946 0.84078984 0.88033541 -232.75602 0 771500 -232.75602 -232.75602 0.289438 0.49858847 0.048379519 0.32134602 -232.75602 0 771600 -232.75602 -232.75602 -0.049605752 -0.060000152 -0.036629272 -0.052187833 -232.75602 0 771700 -232.75602 -232.75602 -0.010635243 -0.017809073 -0.0086554677 -0.0054411866 -232.75602 0 771800 -232.75602 -232.75602 -0.019259047 -0.064388964 -0.0073793237 0.013991148 -232.75602 0 771900 -232.75602 -232.75602 -0.004867658 -0.017739805 -0.0025639604 0.0057007914 -232.75602 0 772000 -232.75602 -232.75602 0.00063492307 -0.00053379759 0.0017525419 0.00068602485 -232.75602 0 772100 -232.75602 -232.75602 1.0933168e-08 -7.6536713e-07 7.9146571e-07 6.7009234e-09 -232.75602 0 772200 -232.75602 -232.75602 1.0452377e-08 9.7313253e-09 7.4730468e-09 1.4152759e-08 -232.75602 0 772204 -232.75602 -232.75602 -8.5108098e-12 -5.1431656e-09 1.2947706e-08 -7.8300729e-09 -232.75602 0 Loop time of 13.2475 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.754926779 -232.756017006 -232.756017006 Force two-norm initial, final = 0.502231 3.57986e-11 Force max component initial, final = 0.472961 2.83478e-11 Final line search alpha, max atom move = 1 2.83478e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.756 | 11.756 | 11.756 | 0.0 | 88.74 Neigh | 0.33624 | 0.33624 | 0.33624 | 0.0 | 2.54 Comm | 0.36595 | 0.36595 | 0.36595 | 0.0 | 2.76 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0019727 | 0.0019727 | 0.0019727 | 0.0 | 0.01 Other | | 0.7874 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27680 ave 27680 max 27680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27680 Ave neighs/atom = 238.621 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 : 772204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772204 -232.81751 -232.81751 -69.33551 78.942646 -1.0915668 -285.85761 -232.81751 0 772300 -232.81947 -232.81947 1.3971853 8.2392735 -1.4043733 -2.6433442 -232.81947 0 772400 -232.8195 -232.8195 -0.13756666 0.0019170222 -0.60930304 0.19468602 -232.8195 0 772500 -232.8195 -232.8195 0.10611807 0.10198568 0.24156356 -0.025195027 -232.8195 0 772600 -232.8195 -232.8195 -0.011048856 0.033727004 -0.077488027 0.010614455 -232.8195 0 772700 -232.8195 -232.8195 0.00055664358 0.0047219459 -0.012967738 0.0099157225 -232.8195 0 772800 -232.8195 -232.8195 0.00097212242 0.0030923597 -0.00027915967 0.00010316724 -232.8195 0 772900 -232.8195 -232.8195 -9.276835e-06 -8.2054495e-06 1.3885477e-05 -3.3510532e-05 -232.8195 0 773000 -232.8195 -232.8195 -3.4180997e-07 -6.0771379e-07 -9.0386915e-08 -3.2732921e-07 -232.8195 0 773083 -232.8195 -232.8195 1.1254241e-10 2.4161344e-09 1.6504401e-09 -3.7289473e-09 -232.8195 0 Loop time of 12.3228 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.817509637 -232.819501896 -232.819501896 Force two-norm initial, final = 0.663607 1.05256e-11 Force max component initial, final = 0.625834 8.16417e-12 Final line search alpha, max atom move = 1 8.16417e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.652 | 10.652 | 10.652 | 0.0 | 86.44 Neigh | 0.56982 | 0.56982 | 0.56982 | 0.0 | 4.62 Comm | 0.27074 | 0.27074 | 0.27074 | 0.0 | 2.20 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0017939 | 0.0017939 | 0.0017939 | 0.0 | 0.01 Other | | 0.8278 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27684 ave 27684 max 27684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27684 Ave neighs/atom = 238.655 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773083 -232.89636 -232.89636 -90.092581 88.401851 0.61429515 -359.29389 -232.89636 0 773100 -232.89893 -232.89893 3.3465679 -0.8536158 -4.8568929 15.750212 -232.89893 0 773200 -232.89945 -232.89945 0.5143179 -4.4324149 3.1467389 2.8286297 -232.89945 0 773300 -232.89946 -232.89946 0.46420093 2.6501939 -1.0789989 -0.17859224 -232.89946 0 773400 -232.89946 -232.89946 0.13383176 0.99473325 -0.51466007 -0.078577895 -232.89946 0 773500 -232.89946 -232.89946 -0.013930866 -0.01059681 0.015207026 -0.046402815 -232.89946 0 773600 -232.89946 -232.89946 -0.00033960961 -8.5128276e-05 0.0014595731 -0.0023932736 -232.89946 0 773623 -232.89946 -232.89946 0.00026123655 6.2978167e-05 0.00065201871 6.8712773e-05 -232.89946 0 Loop time of 7.99212 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.896363463 -232.899464383 -232.899464383 Force two-norm initial, final = 0.827679 1.45296e-06 Force max component initial, final = 0.78642 1.4268e-06 Final line search alpha, max atom move = 1 1.4268e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.533 | 6.533 | 6.533 | 0.0 | 81.74 Neigh | 0.76228 | 0.76228 | 0.76228 | 0.0 | 9.54 Comm | 0.25102 | 0.25102 | 0.25102 | 0.0 | 3.14 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.01 Other | | 0.4444 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27616 ave 27616 max 27616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27616 Ave neighs/atom = 238.069 Neighbor list builds = 134 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 : 773623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773623 -232.99025 -232.99025 -101.06032 100.41409 6.8937866 -410.48883 -232.99025 0 773700 -232.99434 -232.99434 -5.3734716 -21.940478 12.952064 -7.1320015 -232.99434 0 773800 -232.99449 -232.99449 2.2072277 2.42679 2.6599019 1.5349913 -232.99449 0 773900 -232.9945 -232.9945 -0.66098448 -1.9011627 -0.28420582 0.20241505 -232.9945 0 774000 -232.9945 -232.9945 -0.20958362 -0.24000554 -0.13166266 -0.25708266 -232.9945 0 774100 -232.9945 -232.9945 0.056496655 0.11920777 0.053018713 -0.0027365229 -232.9945 0 774200 -232.9945 -232.9945 0.074982762 0.040970939 0.25975836 -0.075781012 -232.9945 0 774300 -232.9945 -232.9945 0.045529659 -0.070313661 0.038318635 0.168584 -232.9945 0 774400 -232.9945 -232.9945 6.9001981e-05 1.8655472e-05 8.6230033e-05 0.00010212044 -232.9945 0 774500 -232.9945 -232.9945 8.7829294e-07 7.543181e-06 -4.695669e-06 -2.1263319e-07 -232.9945 0 774600 -232.9945 -232.9945 1.1525697e-08 1.4001175e-08 -1.0053516e-08 3.0629432e-08 -232.9945 0 774700 -232.9945 -232.9945 2.0072641e-09 2.0484381e-09 1.5294945e-10 3.8204047e-09 -232.9945 0 774711 -232.9945 -232.9945 1.3277346e-09 3.3122531e-09 3.011166e-09 -2.3402153e-09 -232.9945 0 Loop time of 15.6449 on 1 procs for 1088 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 = -232.990252123 -232.994504757 -232.994504757 Force two-norm initial, final = 0.94624 1.11309e-11 Force max component initial, final = 0.898207 7.24419e-12 Final line search alpha, max atom move = 1 7.24419e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.458 | 13.458 | 13.458 | 0.0 | 86.02 Neigh | 0.91211 | 0.91211 | 0.91211 | 0.0 | 5.83 Comm | 0.28369 | 0.28369 | 0.28369 | 0.0 | 1.81 Output | 0.020834 | 0.020834 | 0.020834 | 0.0 | 0.13 Modify | 0.0022261 | 0.0022261 | 0.0022261 | 0.0 | 0.01 Other | | 0.9676 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27628 ave 27628 max 27628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27628 Ave neighs/atom = 238.172 Neighbor list builds = 170 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774711 -233.09735 -233.09735 -106.21569 114.01092 15.12164 -447.77964 -233.09735 0 774800 -233.10259 -233.10259 0.22377207 -5.2914712 -3.841258 9.8040453 -233.10259 0 774900 -233.10263 -233.10263 0.34556331 1.3297325 0.34369906 -0.63674164 -233.10263 0 775000 -233.10263 -233.10263 9.9036128e-05 -0.74024065 0.39892383 0.34161393 -233.10263 0 775100 -233.10263 -233.10263 0.035083525 -0.24091262 0.13858842 0.20757478 -233.10263 0 775200 -233.10263 -233.10263 0.054898304 -0.036017991 0.029339324 0.17137358 -233.10263 0 775300 -233.10263 -233.10263 -0.0020775694 -0.037578361 0.018215112 0.01313054 -233.10263 0 775400 -233.10263 -233.10263 0.0032025423 -0.0075101805 0.0089777411 0.0081400664 -233.10263 0 775500 -233.10263 -233.10263 -0.00031342591 -0.00036544881 -0.00040750815 -0.00016732077 -233.10263 0 775600 -233.10263 -233.10263 -5.0702912e-09 -2.9592808e-07 -2.487091e-07 5.294263e-07 -233.10263 0 775700 -233.10263 -233.10263 3.4143007e-08 5.9535361e-08 1.0614663e-08 3.2278996e-08 -233.10263 0 775760 -233.10263 -233.10263 2.9927417e-09 9.10338e-09 1.35189e-09 -1.477045e-09 -233.10263 0 Loop time of 14.7249 on 1 procs for 1049 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.097346408 -233.10262976 -233.10262976 Force two-norm initial, final = 1.03579 2.08426e-11 Force max component initial, final = 0.979473 1.99021e-11 Final line search alpha, max atom move = 1 1.99021e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.757 | 12.757 | 12.757 | 0.0 | 86.64 Neigh | 0.62418 | 0.62418 | 0.62418 | 0.0 | 4.24 Comm | 0.37527 | 0.37527 | 0.37527 | 0.0 | 2.55 Output | 0.020797 | 0.020797 | 0.020797 | 0.0 | 0.14 Modify | 0.002202 | 0.002202 | 0.002202 | 0.0 | 0.01 Other | | 0.945 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27663 ave 27663 max 27663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27663 Ave neighs/atom = 238.474 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775760 -233.21456 -233.21456 -114.68646 114.02325 23.649583 -481.7322 -233.21456 0 775800 -233.22038 -233.22038 -8.0067198 -28.046405 -6.3810459 10.407292 -233.22038 0 775900 -233.22079 -233.22079 0.50873304 5.5119544 -2.6925585 -1.2931967 -233.22079 0 776000 -233.22081 -233.22081 0.46081472 0.4925325 0.45242836 0.4374833 -233.22081 0 776100 -233.22081 -233.22081 -0.14673026 -0.31899093 -0.20562545 0.084425602 -233.22081 0 776200 -233.22081 -233.22081 0.0016108443 0.038265936 0.069131229 -0.10256463 -233.22081 0 776300 -233.22081 -233.22081 0.082363922 -0.15924226 0.12467511 0.28165892 -233.22081 0 776400 -233.22081 -233.22081 -0.062601741 -0.089838604 -0.082448532 -0.015518088 -233.22081 0 776500 -233.22081 -233.22081 0.029504927 0.14902923 -0.031415319 -0.029099128 -233.22081 0 776600 -233.22081 -233.22081 0.018866307 0.068057555 0.011157194 -0.022615829 -233.22081 0 776700 -233.22081 -233.22081 0.0015269201 0.0026686617 0.0014377644 0.00047433431 -233.22081 0 776800 -233.22081 -233.22081 4.5563312e-05 5.6992012e-05 2.8096307e-05 5.1601617e-05 -233.22081 0 776900 -233.22081 -233.22081 -7.0088597e-09 -4.4923236e-09 -4.9927217e-08 3.3392961e-08 -233.22081 0 776959 -233.22081 -233.22081 2.790838e-09 1.5005128e-11 5.6991827e-09 2.6583261e-09 -233.22081 0 Loop time of 16.768 on 1 procs for 1199 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.214564093 -233.220810181 -233.220810181 Force two-norm initial, final = 1.11044 2.05942e-11 Force max component initial, final = 1.05336 1.24582e-11 Final line search alpha, max atom move = 1 1.24582e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.6 | 14.6 | 14.6 | 0.0 | 87.07 Neigh | 0.63417 | 0.63417 | 0.63417 | 0.0 | 3.78 Comm | 0.40346 | 0.40346 | 0.40346 | 0.0 | 2.41 Output | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.00 Modify | 0.0024643 | 0.0024643 | 0.0024643 | 0.0 | 0.01 Other | | 1.127 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27653 ave 27653 max 27653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27653 Ave neighs/atom = 238.388 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776959 -233.33796 -233.33796 -120.58721 103.60453 33.025524 -498.39169 -233.33796 0 777000 -233.34439 -233.34439 22.953615 20.770068 22.879337 25.21144 -233.34439 0 777100 -233.34473 -233.34473 -1.4430095 -1.2928787 -3.0170879 -0.019061831 -233.34473 0 777200 -233.34475 -233.34475 -1.0884463 -0.89436121 -1.980828 -0.39014961 -233.34475 0 777300 -233.34475 -233.34475 -0.26442763 0.0070507021 -0.55586275 -0.24447084 -233.34475 0 777400 -233.34475 -233.34475 -0.022226298 0.1300531 -0.035997052 -0.16073495 -233.34475 0 777500 -233.34475 -233.34475 -0.028817874 -0.015275681 -0.041834571 -0.029343369 -233.34475 0 777600 -233.34475 -233.34475 -0.051254044 -0.017633906 -0.027862962 -0.10826527 -233.34475 0 777700 -233.34475 -233.34475 -0.026242483 -0.029311302 -0.021686717 -0.027729429 -233.34475 0 777800 -233.34475 -233.34475 -0.00011373526 -0.00013453526 -0.00026775087 6.1080366e-05 -233.34475 0 777900 -233.34475 -233.34475 -1.399324e-08 3.7427514e-08 -5.7644626e-08 -2.1762608e-08 -233.34475 0 777914 -233.34475 -233.34475 -3.5113264e-08 -5.5400083e-08 -4.6057252e-09 -4.5333985e-08 -233.34475 0 Loop time of 13.4468 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 = -233.337960865 -233.344746147 -233.344746147 Force two-norm initial, final = 1.14313 1.82197e-10 Force max component initial, final = 1.08939 1.21023e-10 Final line search alpha, max atom move = 1 1.21023e-10 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.664 | 11.664 | 11.664 | 0.0 | 86.74 Neigh | 0.58234 | 0.58234 | 0.58234 | 0.0 | 4.33 Comm | 0.30887 | 0.30887 | 0.30887 | 0.0 | 2.30 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0019195 | 0.0019195 | 0.0019195 | 0.0 | 0.01 Other | | 0.8893 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 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 : 777914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777914 -233.46185 -233.46185 -120.90797 80.27652 42.345988 -485.34643 -233.46185 0 778000 -233.46835 -233.46835 6.628083 5.4594204 2.4517233 11.973105 -233.46835 0 778100 -233.4685 -233.4685 3.9584717 7.3860463 -4.5315339 9.0209029 -233.4685 0 778200 -233.4685 -233.4685 -0.044195212 0.72258424 -0.66017251 -0.19499736 -233.4685 0 778300 -233.4685 -233.4685 0.15265833 0.29935098 0.057326645 0.10129737 -233.4685 0 778400 -233.4685 -233.4685 0.015374063 0.23550804 0.057271522 -0.24665737 -233.4685 0 778500 -233.4685 -233.4685 0.014278515 0.015998533 0.020420232 0.0064167798 -233.4685 0 778600 -233.4685 -233.4685 -0.00022052706 -0.00012066007 -0.00024410452 -0.00029681658 -233.4685 0 778700 -233.4685 -233.4685 4.9489212e-09 1.0655208e-08 -1.8191745e-10 4.3734729e-09 -233.4685 0 778800 -233.4685 -233.4685 -8.1581086e-11 1.4166834e-10 2.3788432e-10 -6.2429591e-10 -233.4685 0 778891 -233.4685 -233.4685 1.4782304e-09 1.5823906e-09 1.9208949e-09 9.3140572e-10 -233.4685 0 Loop time of 13.936 on 1 procs for 977 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 = -233.461849606 -233.468501362 -233.468501362 Force two-norm initial, final = 1.10742 6.04598e-12 Force max component initial, final = 1.06047 4.19571e-12 Final line search alpha, max atom move = 1 4.19571e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.913 | 11.913 | 11.913 | 0.0 | 85.48 Neigh | 0.71183 | 0.71183 | 0.71183 | 0.0 | 5.11 Comm | 0.43357 | 0.43357 | 0.43357 | 0.0 | 3.11 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.001987 | 0.001987 | 0.001987 | 0.0 | 0.01 Other | | 0.8756 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27617 ave 27617 max 27617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27617 Ave neighs/atom = 238.078 Neighbor list builds = 135 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778891 -233.57877 -233.57877 -111.68506 53.610562 60.50761 -449.17335 -233.57877 0 778900 -233.58265 -233.58265 -69.902002 -86.824947 -33.556976 -89.324084 -233.58265 0 779000 -233.58433 -233.58433 -21.400627 -19.462119 -12.976843 -31.76292 -233.58433 0 779100 -233.58454 -233.58454 -7.3918397 -8.0676727 -21.946075 7.8382283 -233.58454 0 779200 -233.58457 -233.58457 -1.7271771 -2.1578566 0.73187203 -3.7555469 -233.58457 0 779300 -233.58457 -233.58457 0.26307052 0.23112193 0.47599794 0.082091706 -233.58457 0 779400 -233.58457 -233.58457 0.16370108 0.028239139 0.037168822 0.42569528 -233.58457 0 779500 -233.58457 -233.58457 -0.66576219 -0.87946731 -0.38931406 -0.72850521 -233.58457 0 779600 -233.58457 -233.58457 -0.21107167 -0.094835387 -0.29984176 -0.23853787 -233.58457 0 779700 -233.58457 -233.58457 -0.15599393 -0.018900611 -0.21112047 -0.2379607 -233.58457 0 779800 -233.58457 -233.58457 -0.029342652 -0.01659474 -0.12826938 0.056836161 -233.58457 0 779900 -233.58457 -233.58457 -0.0062389097 0.0046027029 0.0033506034 -0.026670035 -233.58457 0 780000 -233.58457 -233.58457 -4.4705395e-05 0.00015649418 -0.00019250647 -9.8103886e-05 -233.58457 0 780100 -233.58457 -233.58457 6.8134505e-07 1.4869877e-06 7.9165759e-07 -2.3461013e-07 -233.58457 0 780200 -233.58457 -233.58457 -2.9512382e-09 -2.2260662e-09 -4.138801e-09 -2.4888475e-09 -233.58457 0 780294 -233.58457 -233.58457 7.8517701e-10 1.1180456e-09 1.0316002e-09 2.0588523e-10 -233.58457 0 Loop time of 21.0125 on 1 procs for 1403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.57877281 -233.584574804 -233.584574804 Force two-norm initial, final = 1.02378 3.64731e-12 Force max component initial, final = 0.98108 2.44084e-12 Final line search alpha, max atom move = 1 2.44084e-12 Iterations, force evaluations = 1403 2806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.061 | 17.061 | 17.061 | 0.0 | 81.19 Neigh | 2.1407 | 2.1407 | 2.1407 | 0.0 | 10.19 Comm | 0.54075 | 0.54075 | 0.54075 | 0.0 | 2.57 Output | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.00 Modify | 0.0027866 | 0.0027866 | 0.0027866 | 0.0 | 0.01 Other | | 1.267 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27614 ave 27614 max 27614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27614 Ave neighs/atom = 238.052 Neighbor list builds = 380 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780294 -233.68033 -233.68033 -97.512869 13.530833 79.933176 -386.00262 -233.68033 0 780300 -233.68317 -233.68317 -23.550675 -62.09606 -1.6179862 -6.9379779 -233.68317 0 780400 -233.68461 -233.68461 0.12109922 -3.572421 4.6545967 -0.71887804 -233.68461 0 780500 -233.68466 -233.68466 0.029730737 0.48925265 1.8212264 -2.2212869 -233.68466 0 780600 -233.68467 -233.68467 -0.053234283 -0.056376397 -0.074411612 -0.028914839 -233.68467 0 780700 -233.68467 -233.68467 0.058125584 0.18413217 0.067401839 -0.077157253 -233.68467 0 780800 -233.68467 -233.68467 0.010398435 -0.00065241696 -0.0056558584 0.037503579 -233.68467 0 780900 -233.68467 -233.68467 -0.0012515703 0.0032353998 -0.016824875 0.009834764 -233.68467 0 781000 -233.68467 -233.68467 -0.16775373 -0.15997376 -0.1343757 -0.20891172 -233.68467 0 781100 -233.68467 -233.68467 0.0012406095 0.012673371 0.0033253121 -0.012276854 -233.68467 0 781200 -233.68467 -233.68467 -0.00030072384 1.3409887e-05 -0.00058535835 -0.00033022307 -233.68467 0 781300 -233.68467 -233.68467 1.2215384e-05 -3.8128625e-05 7.4406876e-05 3.6790142e-07 -233.68467 0 781400 -233.68467 -233.68467 -5.7504979e-09 -2.2731298e-06 1.8333625e-06 4.225158e-07 -233.68467 0 781500 -233.68467 -233.68467 -1.0901675e-08 1.345561e-09 -3.6399998e-08 2.3494137e-09 -233.68467 0 781502 -233.68467 -233.68467 9.3398437e-11 -9.7779505e-10 3.4158712e-10 9.1640324e-10 -233.68467 0 Loop time of 16.9294 on 1 procs for 1208 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.680331446 -233.684665659 -233.684665659 Force two-norm initial, final = 0.884516 7.77229e-12 Force max component initial, final = 0.842835 2.13421e-12 Final line search alpha, max atom move = 1 2.13421e-12 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.808 | 14.808 | 14.808 | 0.0 | 87.47 Neigh | 0.7147 | 0.7147 | 0.7147 | 0.0 | 4.22 Comm | 0.44561 | 0.44561 | 0.44561 | 0.0 | 2.63 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.022888 | 0.022888 | 0.022888 | 0.0 | 0.14 Other | | 0.938 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27623 ave 27623 max 27623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27623 Ave neighs/atom = 238.129 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781502 -233.7585 -233.7585 -71.19304 -32.23345 107.86378 -289.20945 -233.7585 0 781600 -233.761 -233.761 3.688838 5.5722093 0.90903016 4.5852745 -233.761 0 781700 -233.76103 -233.76103 -0.016351087 -0.050711817 0.072880174 -0.071221618 -233.76103 0 781800 -233.76103 -233.76103 -0.0090166225 -0.0069744164 -0.061355913 0.041280462 -233.76103 0 781900 -233.76103 -233.76103 -0.00045396304 0.0012304695 -0.0016381613 -0.00095419732 -233.76103 0 782000 -233.76103 -233.76103 -1.8711122e-07 -2.1550123e-07 -1.3973862e-07 -2.060938e-07 -233.76103 0 782100 -233.76103 -233.76103 -5.2044457e-10 -2.2020984e-09 7.4036182e-09 -6.7628535e-09 -233.76103 0 782154 -233.76103 -233.76103 -1.6457007e-09 -2.0799859e-09 -1.7607712e-09 -1.0963451e-09 -233.76103 0 Loop time of 9.34346 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.758502559 -233.761033975 -233.761033975 Force two-norm initial, final = 0.694846 6.77268e-12 Force max component initial, final = 0.631316 4.53951e-12 Final line search alpha, max atom move = 1 4.53951e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0018 | 8.0018 | 8.0018 | 0.0 | 85.64 Neigh | 0.54887 | 0.54887 | 0.54887 | 0.0 | 5.87 Comm | 0.20199 | 0.20199 | 0.20199 | 0.0 | 2.16 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.017663 | 0.017663 | 0.017663 | 0.0 | 0.19 Other | | 0.5729 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27623 ave 27623 max 27623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27623 Ave neighs/atom = 238.129 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 : 782154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782154 -233.80729 -233.80729 -44.985056 -81.868726 125.63442 -178.72087 -233.80729 0 782200 -233.80827 -233.80827 -0.88486337 0.36361035 -0.73240754 -2.2857929 -233.80827 0 782300 -233.80831 -233.80831 0.075434126 0.73053425 -0.57356405 0.069332178 -233.80831 0 782400 -233.80831 -233.80831 0.4576637 0.010481174 0.72934916 0.63316077 -233.80831 0 782500 -233.80831 -233.80831 -0.02410136 -0.056428326 -0.019697955 0.0038221998 -233.80831 0 782600 -233.80831 -233.80831 0.0032714324 0.00010139361 0.012479512 -0.0027666088 -233.80831 0 782695 -233.80831 -233.80831 -1.6635864e-05 -0.00020565829 0.00023132546 -7.5574759e-05 -233.80831 0 Loop time of 7.73057 on 1 procs for 541 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.807293913 -233.808312279 -233.808312279 Force two-norm initial, final = 0.518355 6.99321e-07 Force max component initial, final = 0.390054 5.04701e-07 Final line search alpha, max atom move = 1 5.04701e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.456 | 6.456 | 6.456 | 0.0 | 83.51 Neigh | 0.45842 | 0.45842 | 0.45842 | 0.0 | 5.93 Comm | 0.23511 | 0.23511 | 0.23511 | 0.0 | 3.04 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.01 Other | | 0.5798 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27615 ave 27615 max 27615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27615 Ave neighs/atom = 238.06 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782695 -233.82471 -233.82471 -15.197158 -126.72769 141.87219 -60.73597 -233.82471 0 782700 -233.82483 -233.82483 -54.430822 -114.13119 -47.612334 -1.5489402 -233.82483 0 782800 -233.82492 -233.82492 -0.54782714 1.0189909 -2.5594327 -0.10303959 -233.82492 0 782900 -233.82492 -233.82492 0.15847733 0.15708807 -0.26881459 0.5871585 -233.82492 0 783000 -233.82492 -233.82492 0.47969429 0.50817735 -0.034533005 0.96543852 -233.82492 0 783100 -233.82492 -233.82492 -0.14743579 -0.18089163 -0.13499578 -0.12641997 -233.82492 0 783200 -233.82492 -233.82492 -0.0022905131 0.0016696654 -0.0071346781 -0.0014065265 -233.82492 0 783242 -233.82492 -233.82492 -0.00013574049 0.0008166342 -0.00070040692 -0.00052344876 -233.82492 0 Loop time of 7.52639 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.824710878 -233.824921896 -233.824921896 Force two-norm initial, final = 0.437377 2.90185e-06 Force max component initial, final = 0.309597 1.7824e-06 Final line search alpha, max atom move = 1 1.7824e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7493 | 6.7493 | 6.7493 | 0.0 | 89.67 Neigh | 0.21313 | 0.21313 | 0.21313 | 0.0 | 2.83 Comm | 0.18712 | 0.18712 | 0.18712 | 0.0 | 2.49 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.01 Other | | 0.3756 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27612 ave 27612 max 27612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27612 Ave neighs/atom = 238.034 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783242 -233.81329 -233.81329 15.274862 -159.14648 154.81183 50.159244 -233.81329 0 783300 -233.81347 -233.81347 0.85165442 1.4590525 0.95995267 0.13595808 -233.81347 0 783400 -233.81347 -233.81347 -0.82470246 -0.64383739 -0.95414586 -0.87612413 -233.81347 0 783500 -233.81347 -233.81347 -0.046161515 0.60474684 0.025459335 -0.76869072 -233.81347 0 783600 -233.81347 -233.81347 -0.10514322 0.33103881 -0.52104088 -0.12542758 -233.81347 0 783700 -233.81347 -233.81347 -0.04584334 -0.043566874 -0.079352841 -0.014610306 -233.81347 0 783800 -233.81347 -233.81347 -0.011741549 -0.0140822 -0.014693962 -0.0064484858 -233.81347 0 783900 -233.81347 -233.81347 -0.0099755671 -0.0082834258 -0.019473715 -0.0021695604 -233.81347 0 784000 -233.81347 -233.81347 5.1218502e-05 5.3414387e-05 5.0015387e-05 5.0225732e-05 -233.81347 0 784031 -233.81347 -233.81347 -1.6261725e-06 -1.6102213e-06 -1.654361e-06 -1.6139352e-06 -233.81347 0 Loop time of 10.6571 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.813285717 -233.813474882 -233.813474882 Force two-norm initial, final = 0.497594 1.02048e-08 Force max component initial, final = 0.34728 3.6092e-09 Final line search alpha, max atom move = 1 3.6092e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5612 | 9.5612 | 9.5612 | 0.0 | 89.72 Neigh | 0.097828 | 0.097828 | 0.097828 | 0.0 | 0.92 Comm | 0.2764 | 0.2764 | 0.2764 | 0.0 | 2.59 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.02 Other | | 0.7198 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27604 ave 27604 max 27604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27604 Ave neighs/atom = 237.966 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784031 -233.77925 -233.77925 36.226569 -180.34103 153.00408 136.01666 -233.77925 0 784100 -233.77988 -233.77988 0.86228271 -3.4969063 0.23865565 5.8450988 -233.77988 0 784200 -233.77989 -233.77989 0.27466017 0.93299556 -0.017137933 -0.091877127 -233.77989 0 784300 -233.77989 -233.77989 0.18065638 0.12133475 0.026656875 0.3939775 -233.77989 0 784400 -233.77989 -233.77989 0.07553066 0.04711645 0.11645183 0.063023701 -233.77989 0 784500 -233.77989 -233.77989 0.015182874 0.058614501 -0.076808161 0.06374228 -233.77989 0 784600 -233.77989 -233.77989 0.014352242 0.0046773257 0.018857393 0.019522009 -233.77989 0 784700 -233.77989 -233.77989 0.0012394395 -0.01760931 0.033346856 -0.012019228 -233.77989 0 784800 -233.77989 -233.77989 9.8763451e-05 0.0005786492 0.0006596577 -0.00094201654 -233.77989 0 784900 -233.77989 -233.77989 -2.7680542e-06 -4.5853458e-06 -1.9451057e-06 -1.773711e-06 -233.77989 0 785000 -233.77989 -233.77989 1.2351258e-08 -9.3968942e-09 3.9407543e-08 7.0431266e-09 -233.77989 0 785025 -233.77989 -233.77989 -1.7314359e-09 -4.2356172e-09 -1.6552714e-09 6.9658086e-10 -233.77989 0 Loop time of 13.5835 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 = -233.779254766 -233.779891992 -233.779891992 Force two-norm initial, final = 0.599806 1.23901e-11 Force max component initial, final = 0.393544 9.24688e-12 Final line search alpha, max atom move = 1 9.24688e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.131 | 12.131 | 12.131 | 0.0 | 89.31 Neigh | 0.22269 | 0.22269 | 0.22269 | 0.0 | 1.64 Comm | 0.33524 | 0.33524 | 0.33524 | 0.0 | 2.47 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.002039 | 0.002039 | 0.002039 | 0.0 | 0.02 Other | | 0.8918 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27597 ave 27597 max 27597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27597 Ave neighs/atom = 237.905 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 : 785025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785025 -233.73067 -233.73067 47.335618 -191.13653 142.14679 190.9966 -233.73067 0 785100 -233.73179 -233.73179 0.51741798 10.511221 -13.418199 4.4592318 -233.73179 0 785200 -233.73181 -233.73181 0.0078255381 0.067642852 -0.029368608 -0.01479763 -233.73181 0 785300 -233.73181 -233.73181 -0.012674708 0.073811248 -0.15532385 0.04348848 -233.73181 0 785400 -233.73181 -233.73181 -0.037096079 -0.054239067 -0.0405203 -0.016528869 -233.73181 0 785500 -233.73181 -233.73181 1.1455158e-05 9.0162023e-05 7.6869101e-05 -0.00013266565 -233.73181 0 785600 -233.73181 -233.73181 -1.235913e-05 -1.0490505e-05 -2.3942439e-05 -2.6444448e-06 -233.73181 0 785700 -233.73181 -233.73181 -7.9411884e-09 -1.818389e-08 2.3705867e-08 -2.9345543e-08 -233.73181 0 785800 -233.73181 -233.73181 7.7096186e-09 -2.8723185e-09 2.6852084e-08 -8.5090962e-10 -233.73181 0 785900 -233.73181 -233.73181 2.378368e-09 3.3651987e-09 3.8750297e-09 -1.0512423e-10 -233.73181 0 786000 -233.73181 -233.73181 -9.1587877e-10 -8.0810693e-10 2.5709023e-09 -4.5104316e-09 -233.73181 0 786019 -233.73181 -233.73181 -1.1839931e-10 1.702698e-10 -9.3834951e-10 4.1288178e-10 -233.73181 0 Loop time of 13.7528 on 1 procs for 994 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.730673458 -233.731806475 -233.731806475 Force two-norm initial, final = 0.674159 3.3944e-12 Force max component initial, final = 0.417138 2.04764e-12 Final line search alpha, max atom move = 1 2.04764e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.02 | 12.02 | 12.02 | 0.0 | 87.40 Neigh | 0.43275 | 0.43275 | 0.43275 | 0.0 | 3.15 Comm | 0.29568 | 0.29568 | 0.29568 | 0.0 | 2.15 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.0020108 | 0.0020108 | 0.0020108 | 0.0 | 0.01 Other | | 1.002 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27676 ave 27676 max 27676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27676 Ave neighs/atom = 238.586 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 : 786019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786019 -233.67573 -233.67573 53.870548 -186.46003 129.55007 218.5216 -233.67573 0 786100 -233.67712 -233.67712 1.5414769 0.79540484 1.647027 2.1819988 -233.67712 0 786200 -233.67713 -233.67713 0.60495152 -0.52079123 1.440622 0.89502379 -233.67713 0 786300 -233.67713 -233.67713 0.76724894 1.9179287 0.38747346 -0.0036553587 -233.67713 0 786400 -233.67713 -233.67713 0.0092016957 0.10204732 0.091996104 -0.16643834 -233.67713 0 786500 -233.67713 -233.67713 0.10028204 0.030890615 0.12925678 0.14069873 -233.67713 0 786600 -233.67713 -233.67713 0.055978536 0.019966391 0.11251028 0.035458936 -233.67713 0 786700 -233.67713 -233.67713 0.02981338 -0.048975068 0.077124294 0.061290914 -233.67713 0 786800 -233.67713 -233.67713 -0.0025695293 0.0081233627 -0.0019634574 -0.013868493 -233.67713 0 786900 -233.67713 -233.67713 -0.0003734444 -0.00065886198 -0.00027799718 -0.00018347403 -233.67713 0 787000 -233.67713 -233.67713 -3.1404941e-06 -8.8884341e-06 -5.7215902e-07 3.9110883e-08 -233.67713 0 787087 -233.67713 -233.67713 -3.8079329e-08 7.9987483e-07 7.2310691e-07 -1.6372197e-06 -233.67713 0 Loop time of 14.8146 on 1 procs for 1068 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.675732918 -233.677131551 -233.677131551 Force two-norm initial, final = 0.697577 4.31035e-09 Force max component initial, final = 0.476961 3.57314e-09 Final line search alpha, max atom move = 1 3.57314e-09 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.945 | 12.945 | 12.945 | 0.0 | 87.38 Neigh | 0.53249 | 0.53249 | 0.53249 | 0.0 | 3.59 Comm | 0.33691 | 0.33691 | 0.33691 | 0.0 | 2.27 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0021691 | 0.0021691 | 0.0021691 | 0.0 | 0.01 Other | | 0.9973 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27782 ave 27782 max 27782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27782 Ave neighs/atom = 239.5 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787087 -233.62146 -233.62146 53.948538 -168.5792 111.92577 218.49905 -233.62146 0 787100 -233.62259 -233.62259 5.1320855 -45.001723 49.216179 11.1818 -233.62259 0 787200 -233.62282 -233.62282 0.39077441 0.027284493 0.45513432 0.68990441 -233.62282 0 787300 -233.62282 -233.62282 -0.27009378 -1.379147 0.56425894 0.0046067461 -233.62282 0 787400 -233.62282 -233.62282 -0.095079664 -0.11435551 -0.12717956 -0.04370392 -233.62282 0 787500 -233.62282 -233.62282 0.0055514733 0.0060448945 0.0045158977 0.0060936277 -233.62282 0 787600 -233.62282 -233.62282 0.00050427078 0.0010796158 -0.00011065678 0.00054385335 -233.62282 0 787700 -233.62282 -233.62282 1.226673e-06 1.0267844e-06 1.472686e-06 1.1805487e-06 -233.62282 0 787800 -233.62282 -233.62282 4.4318576e-08 6.8528734e-08 2.0789031e-08 4.3637962e-08 -233.62282 0 787877 -233.62282 -233.62282 -1.9844156e-09 -6.0951083e-10 -3.2244945e-09 -2.1192416e-09 -233.62282 0 Loop time of 11.506 on 1 procs for 790 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 = -233.621464037 -233.62281949 -233.62281949 Force two-norm initial, final = 0.660304 9.93675e-12 Force max component initial, final = 0.476976 7.03879e-12 Final line search alpha, max atom move = 1 7.03879e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.84 | 9.84 | 9.84 | 0.0 | 85.52 Neigh | 0.36185 | 0.36185 | 0.36185 | 0.0 | 3.14 Comm | 0.36996 | 0.36996 | 0.36996 | 0.0 | 3.22 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.00 Modify | 0.0016303 | 0.0016303 | 0.0016303 | 0.0 | 0.01 Other | | 0.9323 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27814 ave 27814 max 27814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27814 Ave neighs/atom = 239.776 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 : 787877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787877 -233.57313 -233.57313 50.963265 -136.46368 91.447376 197.9061 -233.57313 0 787900 -233.5741 -233.5741 -2.8917671 -2.6976589 -3.1340424 -2.8436 -233.5741 0 788000 -233.5742 -233.5742 -3.0807303 -1.725309 -5.0955465 -2.4213354 -233.5742 0 788100 -233.57421 -233.57421 -0.3047705 0.078753276 0.23342063 -1.2264854 -233.57421 0 788200 -233.57421 -233.57421 -0.14145208 -0.61403982 0.37731623 -0.18763263 -233.57421 0 788300 -233.57421 -233.57421 -0.003244365 -0.028747345 0.047353674 -0.028339424 -233.57421 0 788400 -233.57421 -233.57421 0.0069101744 0.0040926694 0.023512695 -0.0068748414 -233.57421 0 788500 -233.57421 -233.57421 0.0026046777 0.0011226259 0.0043184223 0.002372985 -233.57421 0 788600 -233.57421 -233.57421 -3.5892867e-05 -3.5768789e-05 -3.7163953e-05 -3.4745859e-05 -233.57421 0 788700 -233.57421 -233.57421 5.4190374e-08 3.0103904e-08 -1.0405047e-08 1.4287226e-07 -233.57421 0 788800 -233.57421 -233.57421 1.1262547e-09 2.9753215e-10 1.2851718e-09 1.79606e-09 -233.57421 0 788816 -233.57421 -233.57421 6.5195571e-10 7.8901351e-10 8.3522248e-10 3.3163115e-10 -233.57421 0 Loop time of 13.8401 on 1 procs for 939 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 = -233.573128185 -233.574208696 -233.574208696 Force two-norm initial, final = 0.571008 3.69e-12 Force max component initial, final = 0.432082 1.82353e-12 Final line search alpha, max atom move = 1 1.82353e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.022 | 12.022 | 12.022 | 0.0 | 86.86 Neigh | 0.554 | 0.554 | 0.554 | 0.0 | 4.00 Comm | 0.33318 | 0.33318 | 0.33318 | 0.0 | 2.41 Output | 0.016748 | 0.016748 | 0.016748 | 0.0 | 0.12 Modify | 0.022269 | 0.022269 | 0.022269 | 0.0 | 0.16 Other | | 0.8922 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27822 ave 27822 max 27822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27822 Ave neighs/atom = 239.845 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788816 -233.53469 -233.53469 36.58201 -108.78453 67.637616 150.89294 -233.53469 0 788900 -233.53534 -233.53534 1.5792302 -1.4626473 6.1520084 0.0483295 -233.53534 0 789000 -233.53535 -233.53535 0.061459053 -0.51722158 0.17567573 0.52592301 -233.53535 0 789100 -233.53535 -233.53535 0.17726679 0.22004661 0.37258642 -0.060832652 -233.53535 0 789200 -233.53535 -233.53535 0.048581441 -0.12947942 0.44043012 -0.16520638 -233.53535 0 789300 -233.53535 -233.53535 0.038043235 0.024566004 0.05140617 0.038157532 -233.53535 0 789400 -233.53535 -233.53535 0.0053096026 0.0038233585 0.0089258472 0.0031796021 -233.53535 0 789500 -233.53535 -233.53535 0.00051882272 0.00079160174 0.00045680601 0.0003080604 -233.53535 0 789600 -233.53535 -233.53535 7.4498429e-06 -2.740152e-07 -1.8129733e-07 2.2804841e-05 -233.53535 0 789700 -233.53535 -233.53535 5.6980698e-08 3.539451e-08 4.1586086e-08 9.3961499e-08 -233.53535 0 789800 -233.53535 -233.53535 1.5242521e-09 2.469817e-10 3.2224145e-09 1.1033601e-09 -233.53535 0 789900 -233.53535 -233.53535 -1.3555907e-09 -2.7405866e-09 -1.2060595e-09 -1.2012597e-10 -233.53535 0 789920 -233.53535 -233.53535 5.5025591e-10 4.177785e-09 1.7304553e-09 -4.2574725e-09 -233.53535 0 Loop time of 15.9795 on 1 procs for 1104 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 = -233.534686161 -233.53535109 -233.53535109 Force two-norm initial, final = 0.439924 1.37519e-11 Force max component initial, final = 0.329483 9.29584e-12 Final line search alpha, max atom move = 1 9.29584e-12 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.157 | 14.157 | 14.157 | 0.0 | 88.60 Neigh | 0.29019 | 0.29019 | 0.29019 | 0.0 | 1.82 Comm | 0.32722 | 0.32722 | 0.32722 | 0.0 | 2.05 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.0022831 | 0.0022831 | 0.0022831 | 0.0 | 0.01 Other | | 1.202 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27814 ave 27814 max 27814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27814 Ave neighs/atom = 239.776 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 : 789920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789920 -233.50872 -233.50872 26.047092 -70.974788 43.740872 105.37519 -233.50872 0 790000 -233.50903 -233.50903 -1.9486073 -6.2482144 1.8609394 -1.458547 -233.50903 0 790100 -233.50903 -233.50903 -0.78566698 -0.25517872 -1.0235658 -1.0782564 -233.50903 0 790200 -233.50903 -233.50903 0.25763767 0.68166183 0.13041308 -0.0391619 -233.50903 0 790300 -233.50903 -233.50903 0.23955826 0.056147686 -0.16846265 0.83098974 -233.50903 0 790400 -233.50903 -233.50903 0.0073892408 -0.027706242 -0.004095602 0.053969566 -233.50903 0 790500 -233.50903 -233.50903 0.0022824335 0.0084872541 -0.014027285 0.012387331 -233.50903 0 790600 -233.50903 -233.50903 0.00011623135 0.0005281693 -0.00032425153 0.00014477627 -233.50903 0 790700 -233.50903 -233.50903 1.720204e-06 6.6565281e-06 6.146512e-06 -7.642428e-06 -233.50903 0 790786 -233.50903 -233.50903 -4.9134814e-09 -7.5480231e-09 -1.5685501e-09 -5.6238712e-09 -233.50903 0 Loop time of 12.4875 on 1 procs for 866 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 = -233.508723307 -233.509034414 -233.509034414 Force two-norm initial, final = 0.298687 2.59252e-11 Force max component initial, final = 0.230115 1.64859e-11 Final line search alpha, max atom move = 1 1.64859e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.218 | 11.218 | 11.218 | 0.0 | 89.83 Neigh | 0.26025 | 0.26025 | 0.26025 | 0.0 | 2.08 Comm | 0.277 | 0.277 | 0.277 | 0.0 | 2.22 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0017707 | 0.0017707 | 0.0017707 | 0.0 | 0.01 Other | | 0.7301 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27847 ave 27847 max 27847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27847 Ave neighs/atom = 240.06 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 : 790786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790786 -233.49699 -233.49699 10.902936 -28.992212 20.577254 41.123767 -233.49699 0 790800 -233.49704 -233.49704 -0.10221867 10.113404 -5.7056509 -4.714409 -233.49704 0 790900 -233.49705 -233.49705 -0.23996296 0.55611596 -0.26773793 -1.0082669 -233.49705 0 791000 -233.49705 -233.49705 0.13138859 0.12402325 0.1471065 0.12303603 -233.49705 0 791100 -233.49705 -233.49705 -0.058748997 -0.077207413 -0.039607223 -0.059432356 -233.49705 0 791175 -233.49705 -233.49705 -0.00015484463 4.1408824e-05 -0.0003030121 -0.00020293062 -233.49705 0 Loop time of 5.59987 on 1 procs for 389 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 = -233.496987234 -233.49705251 -233.49705251 Force two-norm initial, final = 0.121638 6.75118e-06 Force max component initial, final = 0.089811 1.40175e-06 Final line search alpha, max atom move = 1 1.40175e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.047 | 5.047 | 5.047 | 0.0 | 90.13 Neigh | 0.067786 | 0.067786 | 0.067786 | 0.0 | 1.21 Comm | 0.043471 | 0.043471 | 0.043471 | 0.0 | 0.78 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.01 Other | | 0.4406 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27865 ave 27865 max 27865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27865 Ave neighs/atom = 240.216 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 : 791175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791175 -233.50003 -233.50003 2.1238662 14.886566 -2.1822978 -6.3326696 -233.50003 0 791200 -233.50004 -233.50004 0.22026393 0.084961573 0.13102824 0.44480199 -233.50004 0 791300 -233.50004 -233.50004 -0.15253346 0.03854606 -0.24368484 -0.25246159 -233.50004 0 791400 -233.50004 -233.50004 0.0083851172 0.069304082 -0.023880402 -0.020268329 -233.50004 0 791500 -233.50004 -233.50004 -0.00024537969 0.0016209612 0.0012188237 -0.0035759239 -233.50004 0 791600 -233.50004 -233.50004 6.1672483e-07 1.8515367e-07 4.1393779e-07 1.251083e-06 -233.50004 0 791700 -233.50004 -233.50004 8.6435345e-11 2.2018334e-10 7.7704096e-10 -7.3791827e-10 -233.50004 0 Loop time of 7.48446 on 1 procs for 525 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 = -233.500033502 -233.500044605 -233.500044605 Force two-norm initial, final = 0.0371493 5.74242e-12 Force max component initial, final = 0.032512 1.69706e-12 Final line search alpha, max atom move = 1 1.69706e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6564 | 6.6564 | 6.6564 | 0.0 | 88.94 Neigh | 0.045897 | 0.045897 | 0.045897 | 0.0 | 0.61 Comm | 0.1133 | 0.1133 | 0.1133 | 0.0 | 1.51 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.022167 | 0.022167 | 0.022167 | 0.0 | 0.30 Other | | 0.6465 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 791700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791700 -233.51777 -233.51777 -21.071528 43.937404 -30.921022 -76.230968 -233.51777 0 791800 -233.51792 -233.51792 -1.071121 -0.813899 -1.2489776 -1.1504864 -233.51792 0 791900 -233.51793 -233.51793 -0.14878383 0.16208776 -0.31604352 -0.29239574 -233.51793 0 791931 -233.51793 -233.51793 -0.030549009 -0.005849287 -0.032193008 -0.053604732 -233.51793 0 Loop time of 3.44289 on 1 procs for 231 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 = -233.517774536 -233.517925381 -233.517925381 Force two-norm initial, final = 0.207124 0.000170247 Force max component initial, final = 0.166488 0.000117075 Final line search alpha, max atom move = 1 0.000117075 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1202 | 3.1202 | 3.1202 | 0.0 | 90.63 Neigh | 0.16628 | 0.16628 | 0.16628 | 0.0 | 4.83 Comm | 0.034916 | 0.034916 | 0.034916 | 0.0 | 1.01 Output | 0.020488 | 0.020488 | 0.020488 | 0.0 | 0.60 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.01 Other | | 0.1006 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27855 ave 27855 max 27855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27855 Ave neighs/atom = 240.129 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 : 791931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791931 -233.54909 -233.54909 -30.717925 82.71341 -52.230141 -122.63704 -233.54909 0 792000 -233.54951 -233.54951 -0.22079817 2.1851472 12.041426 -14.888968 -233.54951 0 792100 -233.54953 -233.54953 0.029758674 0.26693521 -0.21467465 0.03701547 -233.54953 0 792200 -233.54953 -233.54953 -0.012712471 0.31002494 -0.30481131 -0.04335104 -233.54953 0 792300 -233.54953 -233.54953 -0.018106523 0.0064094557 -0.00042007188 -0.060308954 -233.54953 0 792400 -233.54953 -233.54953 -0.013579861 -0.061118708 0.014850672 0.0055284513 -233.54953 0 792500 -233.54953 -233.54953 -4.8753983e-05 -7.1547756e-05 -6.1200747e-05 -1.3513447e-05 -233.54953 0 792600 -233.54953 -233.54953 -1.109193e-06 -1.1083919e-06 -7.5625779e-07 -1.4629294e-06 -233.54953 0 792700 -233.54953 -233.54953 2.4787221e-07 4.7990521e-07 2.6633969e-07 -2.6282892e-09 -233.54953 0 792800 -233.54953 -233.54953 2.6004218e-09 1.4738263e-09 4.9363402e-09 1.3910988e-09 -233.54953 0 792900 -233.54953 -233.54953 2.5775378e-10 9.086856e-10 -7.4095791e-10 6.0553366e-10 -233.54953 0 792902 -233.54953 -233.54953 1.397825e-09 2.0390718e-09 1.17971e-09 9.7469331e-10 -233.54953 0 Loop time of 14.1723 on 1 procs for 971 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 = -233.549094894 -233.549528396 -233.549528396 Force two-norm initial, final = 0.348634 5.75061e-12 Force max component initial, final = 0.267823 4.45217e-12 Final line search alpha, max atom move = 1 4.45217e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.531 | 12.531 | 12.531 | 0.0 | 88.42 Neigh | 0.40746 | 0.40746 | 0.40746 | 0.0 | 2.88 Comm | 0.21838 | 0.21838 | 0.21838 | 0.0 | 1.54 Output | 0.021648 | 0.021648 | 0.021648 | 0.0 | 0.15 Modify | 0.0022511 | 0.0022511 | 0.0022511 | 0.0 | 0.02 Other | | 0.9916 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27867 ave 27867 max 27867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27867 Ave neighs/atom = 240.233 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 : 792902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792902 -233.59179 -233.59179 -43.606546 112.52514 -74.613029 -168.73175 -233.59179 0 793000 -233.59259 -233.59259 -3.0437244 -6.9598488 -6.85918 4.6878554 -233.59259 0 793100 -233.59261 -233.59261 -0.03623483 -0.051967502 -0.53035413 0.47361714 -233.59261 0 793200 -233.59261 -233.59261 -0.42341001 -0.29913422 -0.38142166 -0.58967415 -233.59261 0 793300 -233.59261 -233.59261 -0.00093228936 0.0098325369 -0.012610992 -1.84127e-05 -233.59261 0 793400 -233.59261 -233.59261 -2.4409632e-05 -2.6060951e-05 -2.3516723e-05 -2.3651221e-05 -233.59261 0 793488 -233.59261 -233.59261 -5.8155369e-08 -7.5737603e-08 -7.4727345e-08 -2.4001161e-08 -233.59261 0 Loop time of 8.94411 on 1 procs for 586 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 = -233.591791781 -233.592608572 -233.592608572 Force two-norm initial, final = 0.480041 3.40962e-10 Force max component initial, final = 0.368457 1.6534e-10 Final line search alpha, max atom move = 1 1.6534e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5108 | 7.5108 | 7.5108 | 0.0 | 83.97 Neigh | 0.6534 | 0.6534 | 0.6534 | 0.0 | 7.31 Comm | 0.24251 | 0.24251 | 0.24251 | 0.0 | 2.71 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.00 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.01 Other | | 0.5359 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27881 ave 27881 max 27881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27881 Ave neighs/atom = 240.353 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 : 793488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793488 -233.64282 -233.64282 -51.390918 141.30557 -95.502288 -199.97603 -233.64282 0 793500 -233.64375 -233.64375 5.5416293 9.5974673 0.56814076 6.4592797 -233.64375 0 793600 -233.64399 -233.64399 0.27610726 -1.5144623 2.12166 0.22112414 -233.64399 0 793700 -233.644 -233.644 -0.38301491 -0.95147286 0.34857428 -0.54614613 -233.644 0 793800 -233.644 -233.644 0.068158614 -0.18389063 -0.055148986 0.44351546 -233.644 0 793900 -233.644 -233.644 -0.0076308632 -0.014968055 -0.048915685 0.04099115 -233.644 0 794000 -233.644 -233.644 -4.4366548e-06 5.0836548e-05 6.9992787e-07 -6.4846441e-05 -233.644 0 794100 -233.644 -233.644 6.1169186e-05 3.0468361e-05 0.00010662252 4.6416674e-05 -233.644 0 794200 -233.644 -233.644 3.6009374e-08 2.6681053e-07 3.1121017e-07 -4.6999258e-07 -233.644 0 794300 -233.644 -233.644 6.6638296e-10 5.9307711e-10 7.6795502e-10 6.3811675e-10 -233.644 0 Loop time of 11.6189 on 1 procs for 812 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 = -233.642824319 -233.643995484 -233.643995484 Force two-norm initial, final = 0.583352 5.31009e-12 Force max component initial, final = 0.436633 1.67677e-12 Final line search alpha, max atom move = 1 1.67677e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.403 | 10.403 | 10.403 | 0.0 | 89.54 Neigh | 0.211 | 0.211 | 0.211 | 0.0 | 1.82 Comm | 0.26392 | 0.26392 | 0.26392 | 0.0 | 2.27 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.022111 | 0.022111 | 0.022111 | 0.0 | 0.19 Other | | 0.7183 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 794300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794300 -233.69791 -233.69791 -55.620167 166.92488 -114.96113 -218.82424 -233.69791 0 794400 -233.69928 -233.69928 -0.44708323 0.682437 1.1937338 -3.2174205 -233.69928 0 794500 -233.69931 -233.69931 -0.96169487 -1.0315342 -0.45795878 -1.3955917 -233.69931 0 794600 -233.69931 -233.69931 -0.39544456 -0.34407736 -0.4953906 -0.34686571 -233.69931 0 794700 -233.69931 -233.69931 -0.16164587 0.2876892 -0.13472706 -0.63789975 -233.69931 0 794800 -233.69931 -233.69931 -0.012673238 -0.0031012867 -0.014706778 -0.020211648 -233.69931 0 794900 -233.69931 -233.69931 -0.0023991001 -0.004991363 0.0016736866 -0.0038796239 -233.69931 0 795000 -233.69931 -233.69931 -0.00089067117 -0.0014503507 0.0011371399 -0.0023588027 -233.69931 0 795100 -233.69931 -233.69931 -3.2297153e-06 -3.416708e-06 2.2991708e-06 -8.5716087e-06 -233.69931 0 795178 -233.69931 -233.69931 -5.9019929e-09 -1.094996e-08 -6.4014609e-09 -3.5455824e-10 -233.69931 0 Loop time of 12.9837 on 1 procs for 878 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 = -233.697913656 -233.699307197 -233.699307197 Force two-norm initial, final = 0.660811 5.43457e-11 Force max component initial, final = 0.477722 2.38951e-11 Final line search alpha, max atom move = 1 2.38951e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.44 | 11.44 | 11.44 | 0.0 | 88.11 Neigh | 0.46535 | 0.46535 | 0.46535 | 0.0 | 3.58 Comm | 0.30947 | 0.30947 | 0.30947 | 0.0 | 2.38 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0018449 | 0.0018449 | 0.0018449 | 0.0 | 0.01 Other | | 0.7665 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27905 ave 27905 max 27905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27905 Ave neighs/atom = 240.56 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 : 795178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795178 -233.75121 -233.75121 -52.243798 177.97593 -130.17615 -204.53117 -233.75121 0 795200 -233.75234 -233.75234 6.5063137 10.308657 1.4529769 7.7573071 -233.75234 0 795300 -233.75251 -233.75251 -0.8574766 2.6176403 -5.4812294 0.29115932 -233.75251 0 795400 -233.75251 -233.75251 0.25910759 0.0026834611 0.14257616 0.63206316 -233.75251 0 795500 -233.75251 -233.75251 -0.10340411 -0.095193059 -0.096128215 -0.11889106 -233.75251 0 795600 -233.75251 -233.75251 0.01120735 -0.045972574 0.021336589 0.058258036 -233.75251 0 795700 -233.75251 -233.75251 5.0025423e-05 -0.00083954941 0.00067183081 0.00031779487 -233.75251 0 795800 -233.75251 -233.75251 1.7026817e-06 -1.2061323e-05 1.2773208e-05 4.3961594e-06 -233.75251 0 795900 -233.75251 -233.75251 1.0653902e-07 1.3786532e-07 1.061091e-07 7.564265e-08 -233.75251 0 796000 -233.75251 -233.75251 1.1173868e-08 9.5245355e-10 1.6068731e-08 1.6500419e-08 -233.75251 0 796075 -233.75251 -233.75251 -7.6158518e-09 -1.1882043e-08 -7.2698574e-09 -3.6956554e-09 -233.75251 0 Loop time of 13.2052 on 1 procs for 897 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 = -233.751208018 -233.752511752 -233.752511752 Force two-norm initial, final = 0.665362 3.3219e-11 Force max component initial, final = 0.446453 2.59246e-11 Final line search alpha, max atom move = 1 2.59246e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.911 | 11.911 | 11.911 | 0.0 | 90.20 Neigh | 0.4476 | 0.4476 | 0.4476 | 0.0 | 3.39 Comm | 0.21417 | 0.21417 | 0.21417 | 0.0 | 1.62 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.0018516 | 0.0018516 | 0.0018516 | 0.0 | 0.01 Other | | 0.6301 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27745 ave 27745 max 27745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27745 Ave neighs/atom = 239.181 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796075 -233.79531 -233.79531 -42.626888 181.10914 -140.77425 -168.21556 -233.79531 0 796100 -233.79617 -233.79617 -19.536206 -17.285546 -16.43041 -24.892663 -233.79617 0 796200 -233.79624 -233.79624 2.6175302 4.226789 0.65154103 2.9742605 -233.79624 0 796300 -233.79625 -233.79625 0.16829008 0.37966724 -0.031850321 0.15705332 -233.79625 0 796400 -233.79625 -233.79625 -0.11548247 -0.032980113 -0.44341791 0.12995062 -233.79625 0 796500 -233.79625 -233.79625 -0.078139032 -0.047606254 -0.10854243 -0.078268408 -233.79625 0 796600 -233.79625 -233.79625 -0.022518045 -0.03402449 -0.015501966 -0.018027679 -233.79625 0 796700 -233.79625 -233.79625 -0.0022838049 0.0009280143 -0.0026972175 -0.0050822116 -233.79625 0 796800 -233.79625 -233.79625 0.00056848926 -0.006751094 0.0075635275 0.00089303434 -233.79625 0 796900 -233.79625 -233.79625 4.0251028e-08 1.1216114e-07 1.6572125e-07 -1.571293e-07 -233.79625 0 796956 -233.79625 -233.79625 -2.9054686e-08 7.7200468e-08 1.5098351e-07 -3.1534804e-07 -233.79625 0 Loop time of 12.959 on 1 procs for 881 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.795311856 -233.796247937 -233.796247937 Force two-norm initial, final = 0.627274 7.85887e-10 Force max component initial, final = 0.395274 6.88313e-10 Final line search alpha, max atom move = 1 6.88313e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.233 | 11.233 | 11.233 | 0.0 | 86.68 Neigh | 0.43499 | 0.43499 | 0.43499 | 0.0 | 3.36 Comm | 0.21464 | 0.21464 | 0.21464 | 0.0 | 1.66 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.0022161 | 0.0022161 | 0.0022161 | 0.0 | 0.02 Other | | 1.073 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27738 ave 27738 max 27738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27738 Ave neighs/atom = 239.121 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 : 796956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796956 -233.82206 -233.82206 -24.407003 172.40008 -149.01338 -96.607713 -233.82206 0 797000 -233.82245 -233.82245 -3.7667801 -13.322729 6.892587 -4.8701981 -233.82245 0 797100 -233.82247 -233.82247 0.50294205 0.17470311 1.0699267 0.2641963 -233.82247 0 797200 -233.82247 -233.82247 0.70425755 0.17295187 0.59661711 1.3432037 -233.82247 0 797300 -233.82247 -233.82247 0.54581825 -0.80284739 1.9689808 0.47132134 -233.82247 0 797400 -233.82247 -233.82247 -0.14515139 -0.0086705537 -0.1387875 -0.28799612 -233.82247 0 797500 -233.82247 -233.82247 -0.039384757 -0.023235362 -0.059579767 -0.035339143 -233.82247 0 797600 -233.82247 -233.82247 -0.022131822 -0.029615054 -0.011341334 -0.025439077 -233.82247 0 797700 -233.82247 -233.82247 0.00068121601 -0.0033782709 -0.019880463 0.025302381 -233.82247 0 797800 -233.82247 -233.82247 -5.2421035e-06 -9.5683093e-05 -7.2622296e-05 0.00015257908 -233.82247 0 797900 -233.82247 -233.82247 -5.9236304e-06 3.1788427e-07 -5.9119976e-06 -1.2176778e-05 -233.82247 0 798000 -233.82247 -233.82247 8.0816508e-07 -9.0000921e-06 1.2615352e-05 -1.1907646e-06 -233.82247 0 798100 -233.82247 -233.82247 7.989792e-09 1.0141179e-07 -1.5281895e-08 -6.2160523e-08 -233.82247 0 798200 -233.82247 -233.82247 2.6081912e-09 4.7773811e-09 2.2749971e-09 7.7219535e-10 -233.82247 0 798250 -233.82247 -233.82247 1.5585294e-09 2.3302408e-10 3.3532436e-09 1.0893207e-09 -233.82247 0 Loop time of 18.5757 on 1 procs for 1294 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 = -233.82205826 -233.822471579 -233.822471579 Force two-norm initial, final = 0.542982 1.41642e-11 Force max component initial, final = 0.376225 7.31923e-12 Final line search alpha, max atom move = 1 7.31923e-12 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.733 | 16.733 | 16.733 | 0.0 | 90.08 Neigh | 0.31759 | 0.31759 | 0.31759 | 0.0 | 1.71 Comm | 0.36972 | 0.36972 | 0.36972 | 0.0 | 1.99 Output | 0.020855 | 0.020855 | 0.020855 | 0.0 | 0.11 Modify | 0.0027254 | 0.0027254 | 0.0027254 | 0.0 | 0.01 Other | | 1.132 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27736 ave 27736 max 27736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27736 Ave neighs/atom = 239.103 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 : 798250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798250 -233.82393 -233.82393 -0.96392985 149.46429 -144.98399 -7.3720867 -233.82393 0 798300 -233.82404 -233.82404 -1.5520622 -1.1015381 -0.065015582 -3.489633 -233.82404 0 798400 -233.82404 -233.82404 -0.17502896 -0.85374401 -0.37073206 0.69938918 -233.82404 0 798500 -233.82404 -233.82404 -0.098745036 0.47058961 0.46831189 -1.2351366 -233.82404 0 798600 -233.82404 -233.82404 0.11110303 0.25323584 -0.40908532 0.48915857 -233.82404 0 798700 -233.82404 -233.82404 0.0029655426 0.0027421372 0.0023130341 0.0038414564 -233.82404 0 798800 -233.82404 -233.82404 -0.00020571846 0.00060582027 0.0002873275 -0.0015103031 -233.82404 0 798900 -233.82404 -233.82404 2.5162642e-08 1.6301178e-06 1.2090703e-06 -2.7637001e-06 -233.82404 0 799000 -233.82404 -233.82404 7.9826796e-08 7.5909308e-08 8.5188035e-08 7.8383044e-08 -233.82404 0 799100 -233.82404 -233.82404 4.6812983e-09 3.0857246e-09 -2.2295894e-09 1.318776e-08 -233.82404 0 799106 -233.82404 -233.82404 2.3484843e-09 -7.2323918e-09 1.0219342e-08 4.0585026e-09 -233.82404 0 Loop time of 12.2315 on 1 procs for 856 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 = -233.823927744 -233.824041331 -233.824041331 Force two-norm initial, final = 0.454983 3.01679e-11 Force max component initial, final = 0.326153 2.23059e-11 Final line search alpha, max atom move = 1 2.23059e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.12 | 11.12 | 11.12 | 0.0 | 90.91 Neigh | 0.077581 | 0.077581 | 0.077581 | 0.0 | 0.63 Comm | 0.325 | 0.325 | 0.325 | 0.0 | 2.66 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.0018039 | 0.0018039 | 0.0018039 | 0.0 | 0.01 Other | | 0.7067 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27715 ave 27715 max 27715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27715 Ave neighs/atom = 238.922 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 : 799106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799106 -233.79551 -233.79551 31.364869 114.29539 -134.59739 114.3966 -233.79551 0 799200 -233.79594 -233.79594 -0.54687623 -1.6037888 1.1509613 -1.1878012 -233.79594 0 799300 -233.79595 -233.79595 0.11874166 -0.076255243 0.16969842 0.26278182 -233.79595 0 799400 -233.79595 -233.79595 0.15222663 0.24637049 0.032962988 0.17734642 -233.79595 0 799500 -233.79595 -233.79595 0.012783721 0.03223545 -0.0028036488 0.0089193604 -233.79595 0 799600 -233.79595 -233.79595 5.3469331e-05 0.00010418729 0.00017716532 -0.00012094461 -233.79595 0 799700 -233.79595 -233.79595 1.9382944e-05 -0.00011063569 0.00018202009 -1.3235573e-05 -233.79595 0 799800 -233.79595 -233.79595 1.7862716e-06 2.5622492e-06 1.2302903e-06 1.5662752e-06 -233.79595 0 799900 -233.79595 -233.79595 -5.863912e-10 -4.2401955e-10 -1.3427312e-09 7.5771003e-12 -233.79595 0 799969 -233.79595 -233.79595 6.3365568e-10 7.0722011e-10 4.8324505e-10 7.1050189e-10 -233.79595 0 Loop time of 12.4174 on 1 procs for 863 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 = -233.79551112 -233.795946194 -233.795946194 Force two-norm initial, final = 0.463211 6.55874e-12 Force max component initial, final = 0.293711 1.55033e-12 Final line search alpha, max atom move = 1 1.55033e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.974 | 10.974 | 10.974 | 0.0 | 88.38 Neigh | 0.33751 | 0.33751 | 0.33751 | 0.0 | 2.72 Comm | 0.24448 | 0.24448 | 0.24448 | 0.0 | 1.97 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0020821 | 0.0020821 | 0.0020821 | 0.0 | 0.02 Other | | 0.8587 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27720 ave 27720 max 27720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27720 Ave neighs/atom = 238.966 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799969 -233.73562 -233.73562 57.678681 65.235704 -120.32564 228.12598 -233.73562 0 800000 -233.73706 -233.73706 -15.256736 -25.944863 10.271989 -30.097333 -233.73706 0 800100 -233.73718 -233.73718 -3.8391021 -3.6974104 -1.7789095 -6.0409863 -233.73718 0 800200 -233.73718 -233.73718 -0.4258168 -0.17303171 -1.4523863 0.34796762 -233.73718 0 800300 -233.73718 -233.73718 -0.2068248 0.27814287 -0.47736121 -0.42125607 -233.73718 0 800400 -233.73718 -233.73718 0.012406821 0.0097618347 0.22170152 -0.19424289 -233.73718 0 800500 -233.73718 -233.73718 0.0013035794 0.031709976 -0.037242324 0.0094430863 -233.73718 0 800600 -233.73718 -233.73718 0.0057102316 -0.073857583 0.025437661 0.065550617 -233.73718 0 800700 -233.73718 -233.73718 -0.017036851 -0.0051563393 -0.011473519 -0.034480694 -233.73718 0 800800 -233.73718 -233.73718 3.6946114e-05 -0.00055742904 0.00030571156 0.00036255582 -233.73718 0 800900 -233.73718 -233.73718 6.7268899e-07 -9.7704749e-07 1.9121905e-06 1.082924e-06 -233.73718 0 801000 -233.73718 -233.73718 2.6845523e-09 4.3806002e-09 4.4857193e-09 -8.126626e-10 -233.73718 0 801039 -233.73718 -233.73718 1.0102161e-08 -7.5647866e-08 7.4594785e-09 9.849487e-08 -233.73718 0 Loop time of 15.4468 on 1 procs for 1070 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 = -233.735623638 -233.737183889 -233.737183889 Force two-norm initial, final = 0.594086 2.71966e-10 Force max component initial, final = 0.497841 2.14922e-10 Final line search alpha, max atom move = 1 2.14922e-10 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.379 | 13.379 | 13.379 | 0.0 | 86.61 Neigh | 0.52511 | 0.52511 | 0.52511 | 0.0 | 3.40 Comm | 0.36626 | 0.36626 | 0.36626 | 0.0 | 2.37 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0021896 | 0.0021896 | 0.0021896 | 0.0 | 0.01 Other | | 1.174 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27703 ave 27703 max 27703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27703 Ave neighs/atom = 238.819 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 : 801039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801039 -233.6475 -233.6475 89.693556 16.594032 -99.749977 352.23661 -233.6475 0 801100 -233.65079 -233.65079 -1.7967533 -2.6542632 -2.51802 -0.21797687 -233.65079 0 801200 -233.65089 -233.65089 -1.5512922 -0.31511325 -2.2588963 -2.0798672 -233.65089 0 801300 -233.65089 -233.65089 0.11198452 0.10259283 0.11818623 0.1151745 -233.65089 0 801400 -233.65089 -233.65089 -0.00071965886 -0.031912043 0.028579395 0.0011736713 -233.65089 0 801452 -233.65089 -233.65089 -0.0015507538 -0.0043642733 -0.0028095105 0.0025215225 -233.65089 0 Loop time of 6.4715 on 1 procs for 413 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 = -233.647504062 -233.650889522 -233.650889522 Force two-norm initial, final = 0.82156 1.28562e-05 Force max component initial, final = 0.768796 9.52803e-06 Final line search alpha, max atom move = 1 9.52803e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3273 | 5.3273 | 5.3273 | 0.0 | 82.32 Neigh | 0.60024 | 0.60024 | 0.60024 | 0.0 | 9.28 Comm | 0.16783 | 0.16783 | 0.16783 | 0.0 | 2.59 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.01 Other | | 0.3751 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27700 ave 27700 max 27700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27700 Ave neighs/atom = 238.793 Neighbor list builds = 104 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 : 801452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801452 -233.53829 -233.53829 113.28446 -30.669616 -78.976817 449.49982 -233.53829 0 801500 -233.54335 -233.54335 -8.7842246 8.1051227 1.3268302 -35.784627 -233.54335 0 801600 -233.54356 -233.54356 -6.249592 -9.3586248 -9.5299202 0.13976903 -233.54356 0 801700 -233.54357 -233.54357 -0.51605156 -1.3500885 0.24720997 -0.44527617 -233.54357 0 801800 -233.54357 -233.54357 -0.29325285 0.21097394 -1.3592131 0.26848056 -233.54357 0 801900 -233.54357 -233.54357 0.044450695 0.056780454 0.016620772 0.05995086 -233.54357 0 802000 -233.54357 -233.54357 0.041154383 0.007450434 0.060486899 0.055525815 -233.54357 0 802100 -233.54357 -233.54357 0.01118121 0.0054006926 0.013649889 0.014493049 -233.54357 0 802200 -233.54357 -233.54357 8.8568836e-06 1.3040229e-06 9.4180253e-06 1.5848603e-05 -233.54357 0 802300 -233.54357 -233.54357 -5.8500816e-08 -3.6722998e-08 -5.3613999e-08 -8.5165452e-08 -233.54357 0 Loop time of 12.6206 on 1 procs for 848 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 = -233.538285027 -233.54357155 -233.54357155 Force two-norm initial, final = 1.02623 2.34513e-10 Force max component initial, final = 0.981301 1.8589e-10 Final line search alpha, max atom move = 1 1.8589e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.62 | 10.62 | 10.62 | 0.0 | 84.15 Neigh | 0.65459 | 0.65459 | 0.65459 | 0.0 | 5.19 Comm | 0.30878 | 0.30878 | 0.30878 | 0.0 | 2.45 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0017982 | 0.0017982 | 0.0017982 | 0.0 | 0.01 Other | | 1.035 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802300 -233.41664 -233.41664 128.85113 -70.086392 -59.375135 516.01493 -233.41664 0 802400 -233.4233 -233.4233 3.9129403 28.387798 -13.751581 -2.8973961 -233.4233 0 802500 -233.42335 -233.42335 -2.0690908 -1.6621209 -1.5581227 -2.9870287 -233.42335 0 802600 -233.42336 -233.42336 -0.59591421 -0.014961194 -1.3664148 -0.40636667 -233.42336 0 802700 -233.42336 -233.42336 0.32746709 0.19487005 0.049918344 0.73761288 -233.42336 0 802800 -233.42336 -233.42336 -0.024745375 -0.011729568 -0.022373751 -0.040132804 -233.42336 0 802828 -233.42336 -233.42336 0.003066779 -0.012007664 0.009819012 0.011388989 -233.42336 0 Loop time of 8.51102 on 1 procs for 528 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 = -233.416642707 -233.423359555 -233.423359555 Force two-norm initial, final = 1.1756 4.5342e-05 Force max component initial, final = 1.12683 2.62351e-05 Final line search alpha, max atom move = 1 2.62351e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8648 | 6.8648 | 6.8648 | 0.0 | 80.66 Neigh | 0.8905 | 0.8905 | 0.8905 | 0.0 | 10.46 Comm | 0.29724 | 0.29724 | 0.29724 | 0.0 | 3.49 Output | 0.017006 | 0.017006 | 0.017006 | 0.0 | 0.20 Modify | 0.021523 | 0.021523 | 0.021523 | 0.0 | 0.25 Other | | 0.4199 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 Neighbor list builds = 168 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802828 -233.29111 -233.29111 133.93683 -102.05439 -43.020523 546.88541 -233.29111 0 802900 -233.29826 -233.29826 -7.2676098 1.5038625 -5.9912633 -17.315429 -233.29826 0 803000 -233.29844 -233.29844 0.40823556 0.36056535 0.68770556 0.17643578 -233.29844 0 803100 -233.29844 -233.29844 0.057833864 0.30188446 0.069832647 -0.19821551 -233.29844 0 803200 -233.29844 -233.29844 -0.015159713 -0.013185427 -0.010856178 -0.021437535 -233.29844 0 803300 -233.29844 -233.29844 0.00017300865 0.00099164204 -0.001586079 0.0011134629 -233.29844 0 803400 -233.29844 -233.29844 0.00029154751 -0.00013517334 0.001381442 -0.00037162613 -233.29844 0 803500 -233.29844 -233.29844 -0.00012405925 -0.00015954313 -9.9684834e-05 -0.00011294979 -233.29844 0 803522 -233.29844 -233.29844 3.8701393e-07 -8.3042919e-06 5.5972516e-05 -4.6507183e-05 -233.29844 0 Loop time of 10.5621 on 1 procs for 694 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 = -233.291106711 -233.298437831 -233.298437831 Force two-norm initial, final = 1.25103 1.60194e-07 Force max component initial, final = 1.19465 1.2231e-07 Final line search alpha, max atom move = 1 1.2231e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8567 | 8.8567 | 8.8567 | 0.0 | 83.85 Neigh | 0.72898 | 0.72898 | 0.72898 | 0.0 | 6.90 Comm | 0.31186 | 0.31186 | 0.31186 | 0.0 | 2.95 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0014217 | 0.0014217 | 0.0014217 | 0.0 | 0.01 Other | | 0.6629 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 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 : 803522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803522 -233.1686 -233.1686 127.81124 -126.52342 -34.058464 544.01559 -233.1686 0 803600 -233.17564 -233.17564 0.69390982 -3.5043471 3.386829 2.1992476 -233.17564 0 803700 -233.17571 -233.17571 0.78264794 1.8437519 0.78872419 -0.28453226 -233.17571 0 803800 -233.17571 -233.17571 0.39191575 -0.59997421 0.73931319 1.0364083 -233.17571 0 803900 -233.17571 -233.17571 -0.044122751 -0.093739116 -0.047593073 0.0089639345 -233.17571 0 804000 -233.17571 -233.17571 -0.052935913 -0.046366763 -0.13893769 0.026496714 -233.17571 0 804081 -233.17571 -233.17571 -0.027716965 -0.0026505041 -0.02894735 -0.05155304 -233.17571 0 Loop time of 8.57814 on 1 procs for 559 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 = -233.168596474 -233.175711991 -233.175711991 Force two-norm initial, final = 1.25406 0.000129937 Force max component initial, final = 1.18882 0.00011264 Final line search alpha, max atom move = 1 0.00011264 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1323 | 7.1323 | 7.1323 | 0.0 | 83.15 Neigh | 0.64055 | 0.64055 | 0.64055 | 0.0 | 7.47 Comm | 0.22468 | 0.22468 | 0.22468 | 0.0 | 2.62 Output | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.01 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.01 Other | | 0.5785 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 Neighbor list builds = 115 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 : 804081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804081 -233.15075 -233.15075 26.981841 1.2237062 -28.546145 108.26796 -233.15075 0 804100 -233.151 -233.151 0.29344308 4.5164307 32.519038 -36.155139 -233.151 0 804200 -233.15104 -233.15104 -1.0205901 -0.13415326 -1.1363499 -1.7912673 -233.15104 0 804300 -233.15104 -233.15104 -0.078059099 -0.019346885 -0.12871767 -0.086112739 -233.15104 0 804400 -233.15104 -233.15104 -0.00024165642 -0.0012861515 -0.00045989715 0.0010210794 -233.15104 0 804500 -233.15104 -233.15104 3.3508488e-08 2.1757691e-07 2.9350181e-07 -4.1055325e-07 -233.15104 0 804584 -233.15104 -233.15104 -1.6461619e-09 -4.8215546e-09 -3.8040707e-09 3.6871396e-09 -233.15104 0 Loop time of 7.33122 on 1 procs for 503 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 = -233.150752525 -233.151040981 -233.151040981 Force two-norm initial, final = 0.250761 1.94606e-11 Force max component initial, final = 0.236683 1.05411e-11 Final line search alpha, max atom move = 1 1.05411e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.283 | 6.283 | 6.283 | 0.0 | 85.70 Neigh | 0.40254 | 0.40254 | 0.40254 | 0.0 | 5.49 Comm | 0.19377 | 0.19377 | 0.19377 | 0.0 | 2.64 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0015361 | 0.0015361 | 0.0015361 | 0.0 | 0.02 Other | | 0.4502 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 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 : 804584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804584 -233.02739 -233.02739 128.45502 -123.27394 -26.880587 535.51959 -233.02739 0 804600 -233.03322 -233.03322 -21.727905 9.9306504 -22.523962 -52.590404 -233.03322 0 804700 -233.03405 -233.03405 2.9923052 12.349988 -13.606279 10.233207 -233.03405 0 804800 -233.03408 -233.03408 0.39268952 -0.26145844 0.091300836 1.3482262 -233.03408 0 804900 -233.03408 -233.03408 -0.66956109 -0.59547953 -0.38209284 -1.0311109 -233.03408 0 805000 -233.03409 -233.03409 0.32153794 0.93609016 -0.17872874 0.20725241 -233.03409 0 805100 -233.03409 -233.03409 0.11427607 -0.01494193 0.18720991 0.17056023 -233.03409 0 805200 -233.03409 -233.03409 0.0089540655 0.015816368 0.0084325746 0.0026132541 -233.03409 0 805300 -233.03409 -233.03409 0.00023045482 0.00030850494 0.00016799684 0.00021486269 -233.03409 0 805400 -233.03409 -233.03409 3.1764292e-05 3.458858e-05 3.5941123e-05 2.4763172e-05 -233.03409 0 805500 -233.03409 -233.03409 -5.00268e-09 -4.8837925e-08 2.8300155e-08 5.5297297e-09 -233.03409 0 805600 -233.03409 -233.03409 -1.8622729e-08 -1.6133215e-08 -1.4803686e-08 -2.4931287e-08 -233.03409 0 805644 -233.03409 -233.03409 -5.5500644e-09 -7.1672418e-09 6.1987242e-09 -1.5681676e-08 -233.03409 0 Loop time of 14.8698 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.027388903 -233.034085515 -233.034085515 Force two-norm initial, final = 1.2323 4.02224e-11 Force max component initial, final = 1.17078 3.42802e-11 Final line search alpha, max atom move = 1 3.42802e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.096 | 13.096 | 13.096 | 0.0 | 88.07 Neigh | 0.52034 | 0.52034 | 0.52034 | 0.0 | 3.50 Comm | 0.33609 | 0.33609 | 0.33609 | 0.0 | 2.26 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.0021691 | 0.0021691 | 0.0021691 | 0.0 | 0.01 Other | | 0.9149 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27633 ave 27633 max 27633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27633 Ave neighs/atom = 238.216 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805644 -232.92395 -232.92395 116.39222 -117.64667 -17.561615 484.38495 -232.92395 0 805700 -232.92917 -232.92917 6.135486 -6.144387 23.667129 0.88371559 -232.92917 0 805800 -232.92939 -232.92939 0.55195866 0.35682398 -1.087506 2.386558 -232.92939 0 805900 -232.92939 -232.92939 -0.092000192 0.28651025 -0.50792999 -0.054580844 -232.92939 0 806000 -232.92939 -232.92939 -0.0034616194 -0.053681024 0.022174577 0.021121589 -232.92939 0 806100 -232.92939 -232.92939 -2.7143639e-05 -0.00010255727 -8.5717968e-05 0.00010684433 -232.92939 0 806200 -232.92939 -232.92939 -1.3809625e-09 -6.6129059e-08 9.2580043e-08 -3.0593872e-08 -232.92939 0 806300 -232.92939 -232.92939 -3.1949897e-09 -1.3907261e-08 -1.8586615e-09 6.180953e-09 -232.92939 0 806323 -232.92939 -232.92939 -4.151056e-10 -5.3884482e-10 5.3207396e-10 -1.2385459e-09 -232.92939 0 Loop time of 9.78752 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.923954269 -232.929392081 -232.929392081 Force two-norm initial, final = 1.11714 5.41877e-12 Force max component initial, final = 1.0594 2.7086e-12 Final line search alpha, max atom move = 1 2.7086e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4394 | 8.4394 | 8.4394 | 0.0 | 86.23 Neigh | 0.56526 | 0.56526 | 0.56526 | 0.0 | 5.78 Comm | 0.25812 | 0.25812 | 0.25812 | 0.0 | 2.64 Output | 0.016622 | 0.016622 | 0.016622 | 0.0 | 0.17 Modify | 0.0013728 | 0.0013728 | 0.0013728 | 0.0 | 0.01 Other | | 0.5067 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27574 ave 27574 max 27574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27574 Ave neighs/atom = 237.707 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806323 -232.83523 -232.83523 102.15707 -105.98742 -11.967361 424.42599 -232.83523 0 806400 -232.83926 -232.83926 3.1456566 5.6777673 5.8137083 -2.0545059 -232.83926 0 806500 -232.8393 -232.8393 -0.60997615 -0.55505034 -2.093297 0.81841885 -232.8393 0 806600 -232.8393 -232.8393 0.92739596 -0.076534761 1.7426453 1.1160773 -232.8393 0 806700 -232.83931 -232.83931 1.1540146 0.2654432 1.1368964 2.0597043 -232.83931 0 806800 -232.83931 -232.83931 0.090078596 -0.32248556 0.21264385 0.3800775 -232.83931 0 806900 -232.83931 -232.83931 0.070366482 0.18630653 0.10746371 -0.082670794 -232.83931 0 807000 -232.83931 -232.83931 -0.01429097 -0.00037398695 -0.077564981 0.035066056 -232.83931 0 807083 -232.83931 -232.83931 -0.0027037783 -0.00037418333 -0.0043283307 -0.0034088208 -232.83931 0 Loop time of 10.8817 on 1 procs for 760 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.835228188 -232.839306634 -232.839306634 Force two-norm initial, final = 0.979731 1.34324e-05 Force max component initial, final = 0.92861 9.47248e-06 Final line search alpha, max atom move = 1 9.47248e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2484 | 9.2484 | 9.2484 | 0.0 | 84.99 Neigh | 0.71791 | 0.71791 | 0.71791 | 0.0 | 6.60 Comm | 0.17249 | 0.17249 | 0.17249 | 0.0 | 1.59 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0015025 | 0.0015025 | 0.0015025 | 0.0 | 0.01 Other | | 0.7411 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27712 ave 27712 max 27712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27712 Ave neighs/atom = 238.897 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807083 -232.76228 -232.76228 85.410689 -91.425753 -6.1009957 353.75882 -232.76228 0 807100 -232.76463 -232.76463 -8.6581576 -10.120444 -11.120495 -4.7335338 -232.76463 0 807200 -232.76509 -232.76509 3.9542486 10.960973 3.298612 -2.3968388 -232.76509 0 807300 -232.76509 -232.76509 -0.0032738531 0.19011197 0.37835274 -0.57828627 -232.76509 0 807400 -232.76509 -232.76509 -0.011090358 0.051925373 0.014263908 -0.099460354 -232.76509 0 807500 -232.76509 -232.76509 0.063349063 0.052012578 0.058068254 0.079966358 -232.76509 0 807600 -232.76509 -232.76509 0.036827526 0.092641989 -0.21144984 0.22929043 -232.76509 0 807694 -232.76509 -232.76509 0.01246977 0.016988108 -0.010011182 0.030432384 -232.76509 0 Loop time of 8.66518 on 1 procs for 611 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 = -232.762283428 -232.765094167 -232.765094167 Force two-norm initial, final = 0.817863 8.42366e-05 Force max component initial, final = 0.774246 6.6602e-05 Final line search alpha, max atom move = 1 6.6602e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3597 | 7.3597 | 7.3597 | 0.0 | 84.93 Neigh | 0.49401 | 0.49401 | 0.49401 | 0.0 | 5.70 Comm | 0.21099 | 0.21099 | 0.21099 | 0.0 | 2.43 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.021642 | 0.021642 | 0.021642 | 0.0 | 0.25 Other | | 0.5786 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27674 ave 27674 max 27674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27674 Ave neighs/atom = 238.569 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807694 -232.70601 -232.70601 62.978475 -78.190926 -4.180593 271.30694 -232.70601 0 807700 -232.70713 -232.70713 23.500063 39.736457 6.7750154 23.988716 -232.70713 0 807800 -232.70768 -232.70768 -2.6996698 -5.1841516 -3.2299527 0.31509483 -232.70768 0 807900 -232.70769 -232.70769 -0.97252613 -0.90125493 -1.1856444 -0.83067906 -232.70769 0 808000 -232.70769 -232.70769 -0.40010539 -0.7692096 0.45925813 -0.89036468 -232.70769 0 808100 -232.70769 -232.70769 -0.24267181 -0.40781059 -0.037519794 -0.28268503 -232.70769 0 808200 -232.70769 -232.70769 -0.24386072 -0.012176832 -0.2644641 -0.45494122 -232.70769 0 808300 -232.70769 -232.70769 -0.0079966207 -0.027985375 0.025509571 -0.021514058 -232.70769 0 808400 -232.70769 -232.70769 0.00081032266 0.0030174465 6.8153566e-05 -0.00065463209 -232.70769 0 808500 -232.70769 -232.70769 -9.9364893e-07 -6.2743182e-07 -1.1001584e-06 -1.2533565e-06 -232.70769 0 808600 -232.70769 -232.70769 -3.8802866e-09 1.1010107e-09 1.1747163e-08 -2.4489034e-08 -232.70769 0 808634 -232.70769 -232.70769 6.1776648e-12 3.4802222e-09 -5.0225615e-09 1.5608723e-09 -232.70769 0 Loop time of 13.1631 on 1 procs for 940 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.706014955 -232.707687493 -232.707687493 Force two-norm initial, final = 0.632076 1.45322e-11 Force max component initial, final = 0.593954 1.09973e-11 Final line search alpha, max atom move = 1 1.09973e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.38 | 11.38 | 11.38 | 0.0 | 86.45 Neigh | 0.51599 | 0.51599 | 0.51599 | 0.0 | 3.92 Comm | 0.31881 | 0.31881 | 0.31881 | 0.0 | 2.42 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0019736 | 0.0019736 | 0.0019736 | 0.0 | 0.01 Other | | 0.9463 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27654 ave 27654 max 27654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27654 Ave neighs/atom = 238.397 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 : 808634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808634 -232.66669 -232.66669 43.433545 -55.812448 -7.2766061 193.38969 -232.66669 0 808700 -232.6675 -232.6675 -3.0680906 4.6973713 -0.6906646 -13.210978 -232.6675 0 808800 -232.66752 -232.66752 -0.012001415 0.051851716 -0.040839093 -0.047016868 -232.66752 0 808900 -232.66752 -232.66752 0.022746197 0.027220382 0.033014125 0.0080040851 -232.66752 0 809000 -232.66752 -232.66752 -0.00034944939 -0.016199544 0.025157466 -0.01000627 -232.66752 0 809100 -232.66752 -232.66752 -1.7777554e-06 -1.2686335e-05 2.001837e-06 5.3512314e-06 -232.66752 0 809200 -232.66752 -232.66752 -1.3673571e-09 -2.4160359e-10 -2.7548773e-09 -1.1055904e-09 -232.66752 0 809227 -232.66752 -232.66752 2.3598835e-09 5.1576651e-09 6.930753e-09 -5.0087677e-09 -232.66752 0 Loop time of 8.32669 on 1 procs for 593 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 = -232.666686419 -232.667523386 -232.667523386 Force two-norm initial, final = 0.450587 2.44497e-11 Force max component initial, final = 0.423464 1.5178e-11 Final line search alpha, max atom move = 1 1.5178e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2169 | 7.2169 | 7.2169 | 0.0 | 86.67 Neigh | 0.32906 | 0.32906 | 0.32906 | 0.0 | 3.95 Comm | 0.21627 | 0.21627 | 0.21627 | 0.0 | 2.60 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.017541 | 0.017541 | 0.017541 | 0.0 | 0.21 Other | | 0.5467 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27652 ave 27652 max 27652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27652 Ave neighs/atom = 238.379 Neighbor list builds = 61 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 : 809227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809227 -232.64447 -232.64447 24.643853 -31.120371 -2.5038899 107.55582 -232.64447 0 809300 -232.64474 -232.64474 2.8287652 6.2550527 1.5701591 0.6610839 -232.64474 0 809400 -232.64474 -232.64474 -0.048830128 0.17050995 0.035347685 -0.35234802 -232.64474 0 809500 -232.64474 -232.64474 0.35552375 0.63190606 -0.15478014 0.58944532 -232.64474 0 809600 -232.64475 -232.64475 0.034378433 -0.04628868 0.14788201 0.0015419651 -232.64475 0 809700 -232.64475 -232.64475 0.0033700253 0.0044228195 -0.001276153 0.0069634093 -232.64475 0 809800 -232.64475 -232.64475 2.2643322e-05 0.0001043101 -2.9199985e-05 -7.1801502e-06 -232.64475 0 809900 -232.64475 -232.64475 1.506543e-05 1.8068131e-05 8.1482293e-06 1.8979929e-05 -232.64475 0 809933 -232.64475 -232.64475 2.7309883e-06 2.6239266e-06 2.868242e-06 2.7007963e-06 -232.64475 0 Loop time of 9.72631 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.644470564 -232.644745035 -232.644745035 Force two-norm initial, final = 0.250884 1.28104e-08 Force max component initial, final = 0.235549 6.2819e-09 Final line search alpha, max atom move = 1 6.2819e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6364 | 8.6364 | 8.6364 | 0.0 | 88.79 Neigh | 0.25317 | 0.25317 | 0.25317 | 0.0 | 2.60 Comm | 0.31202 | 0.31202 | 0.31202 | 0.0 | 3.21 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0013964 | 0.0013964 | 0.0013964 | 0.0 | 0.01 Other | | 0.5231 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27634 ave 27634 max 27634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27634 Ave neighs/atom = 238.224 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 : 809933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809933 -232.63938 -232.63938 7.6833791 -3.7871355 -0.14637713 26.98365 -232.63938 0 810000 -232.63941 -232.63941 0.24928684 0.096426465 2.5213336 -1.8698995 -232.63941 0 810100 -232.63941 -232.63941 0.0027452663 0.034777155 0.025725935 -0.052267291 -232.63941 0 810200 -232.63941 -232.63941 0.026407468 -0.01340402 0.055069538 0.037556887 -232.63941 0 810275 -232.63941 -232.63941 -0.0011810154 -0.00067808162 -0.0013861274 -0.0014788372 -232.63941 0 Loop time of 4.65538 on 1 procs for 342 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.639382016 -232.6394088 -232.6394088 Force two-norm initial, final = 0.0618899 5.66878e-06 Force max component initial, final = 0.0590995 3.23895e-06 Final line search alpha, max atom move = 1 3.23895e-06 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0026 | 4.0026 | 4.0026 | 0.0 | 85.98 Neigh | 0.097801 | 0.097801 | 0.097801 | 0.0 | 2.10 Comm | 0.14224 | 0.14224 | 0.14224 | 0.0 | 3.06 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.01 Other | | 0.4119 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27644 ave 27644 max 27644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27644 Ave neighs/atom = 238.31 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 : 810275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810275 -232.65148 -232.65148 -11.675264 18.96939 0.82013301 -54.815316 -232.65148 0 810300 -232.65155 -232.65155 3.0553921 2.9651045 0.74551215 5.4555597 -232.65155 0 810400 -232.65156 -232.65156 -0.23805618 -0.19513082 -0.18014294 -0.33889476 -232.65156 0 810500 -232.65156 -232.65156 -0.13461653 -0.11187031 -0.13394963 -0.15802964 -232.65156 0 810600 -232.65156 -232.65156 -0.22798193 -0.070404476 -0.4020932 -0.21144812 -232.65156 0 810700 -232.65156 -232.65156 -0.0048487888 0.010369277 -0.012931854 -0.011983789 -232.65156 0 810800 -232.65156 -232.65156 -0.0034315329 0.0070694726 -0.016283556 -0.0010805153 -232.65156 0 810900 -232.65156 -232.65156 -0.00023597023 0.0008380637 -0.00092992544 -0.00061604895 -232.65156 0 811000 -232.65156 -232.65156 3.0615169e-08 4.2977062e-06 -9.3894064e-06 5.1835457e-06 -232.65156 0 811100 -232.65156 -232.65156 -9.9866359e-09 3.2664565e-09 3.1096269e-08 -6.4322633e-08 -232.65156 0 811140 -232.65156 -232.65156 6.6403828e-10 2.4581248e-10 2.8887688e-09 -1.1424664e-09 -232.65156 0 Loop time of 11.6709 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.651475127 -232.651560165 -232.651560165 Force two-norm initial, final = 0.130344 1.78088e-11 Force max component initial, final = 0.120059 6.32693e-12 Final line search alpha, max atom move = 1 6.32693e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.708 | 10.708 | 10.708 | 0.0 | 91.75 Neigh | 0.10691 | 0.10691 | 0.10691 | 0.0 | 0.92 Comm | 0.18397 | 0.18397 | 0.18397 | 0.0 | 1.58 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.02216 | 0.02216 | 0.02216 | 0.0 | 0.19 Other | | 0.6499 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 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 : 811140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811140 -232.6807 -232.6807 -29.757984 39.883975 6.5196714 -135.6776 -232.6807 0 811200 -232.68113 -232.68113 -9.1985596 -9.5294312 -6.4600813 -11.606166 -232.68113 0 811300 -232.68114 -232.68114 0.37089253 0.48889976 0.35914008 0.26463776 -232.68114 0 811400 -232.68114 -232.68114 -0.0038338359 -0.0062827712 0.0047512848 -0.0099700214 -232.68114 0 811500 -232.68114 -232.68114 -8.9876735e-05 -8.1062768e-05 8.4259063e-06 -0.00019699334 -232.68114 0 811600 -232.68114 -232.68114 -6.9095428e-07 3.1485806e-06 2.5987262e-06 -7.8201697e-06 -232.68114 0 811621 -232.68114 -232.68114 5.9338453e-08 -5.3226001e-07 7.4643954e-07 -3.6164167e-08 -232.68114 0 Loop time of 6.70177 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.680699781 -232.68114264 -232.68114264 Force two-norm initial, final = 0.316965 5.13363e-09 Force max component initial, final = 0.297156 1.63468e-09 Final line search alpha, max atom move = 1 1.63468e-09 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7708 | 5.7708 | 5.7708 | 0.0 | 86.11 Neigh | 0.2727 | 0.2727 | 0.2727 | 0.0 | 4.07 Comm | 0.16809 | 0.16809 | 0.16809 | 0.0 | 2.51 Output | 0.020594 | 0.020594 | 0.020594 | 0.0 | 0.31 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.01 Other | | 0.4686 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27649 ave 27649 max 27649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27649 Ave neighs/atom = 238.353 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 : 811621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811621 -232.72696 -232.72696 -49.869397 61.690341 5.1495242 -216.44806 -232.72696 0 811700 -232.72805 -232.72805 1.8016885 0.084765988 3.0214129 2.2988864 -232.72805 0 811800 -232.72807 -232.72807 0.29035899 1.2718145 -0.80866336 0.40792588 -232.72807 0 811900 -232.72807 -232.72807 0.15203341 0.49282021 0.78600136 -0.82272135 -232.72807 0 812000 -232.72808 -232.72808 -0.37992606 0.17387902 -1.2328085 -0.080848684 -232.72808 0 812100 -232.72808 -232.72808 0.034718965 0.21630024 -0.15641142 0.044268069 -232.72808 0 812200 -232.72808 -232.72808 0.010593025 0.022115363 -0.041795737 0.05145945 -232.72808 0 812300 -232.72808 -232.72808 0.0049025321 0.040355407 -0.035630966 0.0099831553 -232.72808 0 812400 -232.72808 -232.72808 -0.00046194092 0.0031850228 -0.0047259983 0.00015515277 -232.72808 0 812500 -232.72808 -232.72808 -7.3921717e-05 -6.7443106e-05 -6.0866286e-05 -9.3455761e-05 -232.72808 0 812600 -232.72808 -232.72808 -3.8611196e-07 4.1633406e-06 7.5029223e-07 -6.0719687e-06 -232.72808 0 812647 -232.72808 -232.72808 -2.874333e-07 -2.3976723e-07 -1.8479911e-07 -4.3773356e-07 -232.72808 0 Loop time of 14.2159 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.726956299 -232.728075191 -232.728075191 Force two-norm initial, final = 0.503648 1.1678e-09 Force max component initial, final = 0.474006 9.58633e-10 Final line search alpha, max atom move = 1 9.58633e-10 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.257 | 12.257 | 12.257 | 0.0 | 86.22 Neigh | 0.43933 | 0.43933 | 0.43933 | 0.0 | 3.09 Comm | 0.36371 | 0.36371 | 0.36371 | 0.0 | 2.56 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.0020509 | 0.0020509 | 0.0020509 | 0.0 | 0.01 Other | | 1.154 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27688 ave 27688 max 27688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27688 Ave neighs/atom = 238.69 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 : 812647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812647 -232.79013 -232.79013 -68.455039 78.523093 3.8237207 -287.71193 -232.79013 0 812700 -232.79208 -232.79208 -2.1419313 18.415106 6.1880047 -31.028905 -232.79208 0 812800 -232.79213 -232.79213 -0.81799387 -1.6233278 -2.2019654 1.3713117 -232.79213 0 812900 -232.79213 -232.79213 -0.29483207 0.83628784 -1.5629177 -0.1578664 -232.79213 0 813000 -232.79214 -232.79214 1.3742647 3.1371282 4.0920279 -3.106362 -232.79214 0 813100 -232.79214 -232.79214 0.12405378 0.037373096 0.16411766 0.17067058 -232.79214 0 813200 -232.79214 -232.79214 0.0034814923 -0.0024228554 0.0053675669 0.0074997654 -232.79214 0 813295 -232.79214 -232.79214 -7.9374583e-05 8.7442635e-05 -0.00032715718 1.5908013e-06 -232.79214 0 Loop time of 9.25632 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 = -232.790126568 -232.792136318 -232.792136318 Force two-norm initial, final = 0.667556 7.77936e-07 Force max component initial, final = 0.629956 7.16192e-07 Final line search alpha, max atom move = 1 7.16192e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9978 | 7.9978 | 7.9978 | 0.0 | 86.40 Neigh | 0.5012 | 0.5012 | 0.5012 | 0.0 | 5.41 Comm | 0.24166 | 0.24166 | 0.24166 | 0.0 | 2.61 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 0.01 Other | | 0.5141 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27670 ave 27670 max 27670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27670 Ave neighs/atom = 238.534 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813295 -232.86969 -232.86969 -91.97606 86.100919 6.0445672 -368.07366 -232.86969 0 813300 -232.87178 -232.87178 -89.483464 -32.019752 -101.05853 -135.37211 -232.87178 0 813400 -232.87287 -232.87287 -1.1319697 -2.9217635 -2.8083746 2.3342291 -232.87287 0 813500 -232.87288 -232.87288 0.047120511 1.8886921 -0.50953218 -1.2377984 -232.87288 0 813600 -232.87288 -232.87288 -1.4463233 -1.73928 -0.026252404 -2.5734375 -232.87288 0 813700 -232.87288 -232.87288 0.39014672 0.67426253 0.24219817 0.25397945 -232.87288 0 813800 -232.87288 -232.87288 0.127916 0.47965988 -0.044955103 -0.050956782 -232.87288 0 813900 -232.87288 -232.87288 0.1338858 -0.053558644 0.052791993 0.40242404 -232.87288 0 814000 -232.87288 -232.87288 0.0051372425 0.001610911 0.01509743 -0.001296613 -232.87288 0 814100 -232.87288 -232.87288 -0.0023177535 -0.0059534143 -0.0070472663 0.0060474202 -232.87288 0 814200 -232.87288 -232.87288 -0.002245394 -0.013580366 -0.0018062822 0.0086504663 -232.87288 0 814287 -232.87288 -232.87288 0.0015910613 0.0016515088 0.0014377244 0.0016839508 -232.87288 0 Loop time of 13.9406 on 1 procs for 992 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.869691155 -232.872883242 -232.872883242 Force two-norm initial, final = 0.845397 6.19626e-06 Force max component initial, final = 0.805718 3.68638e-06 Final line search alpha, max atom move = 1 3.68638e-06 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.925 | 11.925 | 11.925 | 0.0 | 85.54 Neigh | 0.66801 | 0.66801 | 0.66801 | 0.0 | 4.79 Comm | 0.34363 | 0.34363 | 0.34363 | 0.0 | 2.46 Output | 0.0207 | 0.0207 | 0.0207 | 0.0 | 0.15 Modify | 0.0019448 | 0.0019448 | 0.0019448 | 0.0 | 0.01 Other | | 0.9809 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27584 ave 27584 max 27584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27584 Ave neighs/atom = 237.793 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 : 814287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814287 -232.96467 -232.96467 -102.43665 100.06973 11.046405 -418.42608 -232.96467 0 814300 -232.96816 -232.96816 10.811831 14.374687 1.9852621 16.075545 -232.96816 0 814400 -232.96901 -232.96901 -2.9053235 -5.3761733 2.3654944 -5.7052918 -232.96901 0 814500 -232.96902 -232.96902 0.1147532 0.70662714 0.12726763 -0.48963517 -232.96902 0 814600 -232.96902 -232.96902 0.059754383 -0.30085259 0.099510432 0.3806053 -232.96902 0 814700 -232.96902 -232.96902 0.007067626 0.0309881 -0.022569294 0.012784072 -232.96902 0 814800 -232.96902 -232.96902 0.00013617414 0.00014084696 0.00015037001 0.00011730545 -232.96902 0 814836 -232.96902 -232.96902 6.4973313e-06 -2.8187297e-07 3.1172137e-06 1.6656653e-05 -232.96902 0 Loop time of 8.02431 on 1 procs for 549 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.964667188 -232.969024667 -232.969024667 Force two-norm initial, final = 0.963343 7.2275e-08 Force max component initial, final = 0.91566 3.64531e-08 Final line search alpha, max atom move = 1 3.64531e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6347 | 6.6347 | 6.6347 | 0.0 | 82.68 Neigh | 0.61113 | 0.61113 | 0.61113 | 0.0 | 7.62 Comm | 0.23377 | 0.23377 | 0.23377 | 0.0 | 2.91 Output | 0.016522 | 0.016522 | 0.016522 | 0.0 | 0.21 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.01 Other | | 0.5271 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27588 ave 27588 max 27588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27588 Ave neighs/atom = 237.828 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 : 814836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814836 -233.07327 -233.07327 -110.62084 108.67676 17.355015 -457.8943 -233.07327 0 814900 -233.07862 -233.07862 -2.7247749 -2.8185789 -4.1837411 -1.1720046 -233.07862 0 815000 -233.07873 -233.07873 -2.4691622 -4.9919074 0.10921852 -2.5247977 -233.07873 0 815100 -233.07875 -233.07875 -0.35667615 0.33947851 -0.18408661 -1.2254204 -233.07875 0 815200 -233.07875 -233.07875 -1.0719012 -1.3277463 0.15465366 -2.042611 -233.07875 0 815300 -233.07875 -233.07875 -0.025352705 -0.028158642 -0.066384574 0.0184851 -233.07875 0 815400 -233.07875 -233.07875 0.012498782 0.082262637 0.071582711 -0.116349 -233.07875 0 815500 -233.07875 -233.07875 0.079090624 0.083063058 0.17035721 -0.016148397 -233.07875 0 815547 -233.07875 -233.07875 -0.006221694 -0.0077321936 -0.010634096 -0.00029879189 -233.07875 0 Loop time of 10.473 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.073274235 -233.078749308 -233.078749308 Force two-norm initial, final = 1.05511 4.64536e-05 Force max component initial, final = 1.00169 2.32563e-05 Final line search alpha, max atom move = 1 2.32563e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6516 | 8.6516 | 8.6516 | 0.0 | 82.61 Neigh | 0.89315 | 0.89315 | 0.89315 | 0.0 | 8.53 Comm | 0.32365 | 0.32365 | 0.32365 | 0.0 | 3.09 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 0.01 Other | | 0.603 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27643 ave 27643 max 27643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27643 Ave neighs/atom = 238.302 Neighbor list builds = 160 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 : 815547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815547 -233.19276 -233.19276 -119.85241 110.05499 28.188994 -497.80121 -233.19276 0 815600 -233.19901 -233.19901 -1.8979214 2.5499198 20.714308 -28.957992 -233.19901 0 815700 -233.19928 -233.19928 1.394615 -1.6466656 8.8886055 -3.058095 -233.19928 0 815800 -233.19929 -233.19929 0.090516819 -0.027764391 0.21697558 0.082339272 -233.19929 0 815900 -233.19929 -233.19929 0.16721167 0.21967185 0.37486364 -0.092900496 -233.19929 0 816000 -233.19929 -233.19929 0.0010385606 0.0060621942 0.00036821366 -0.003314726 -233.19929 0 816071 -233.19929 -233.19929 -0.00071162419 -0.00076129417 0.0037594385 -0.0051330169 -233.19929 0 Loop time of 7.86202 on 1 procs for 524 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.192760353 -233.199291517 -233.199291517 Force two-norm initial, final = 1.14366 1.43596e-05 Force max component initial, final = 1.08859 1.12263e-05 Final line search alpha, max atom move = 1 1.12263e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3804 | 6.3804 | 6.3804 | 0.0 | 81.15 Neigh | 0.68847 | 0.68847 | 0.68847 | 0.0 | 8.76 Comm | 0.2149 | 0.2149 | 0.2149 | 0.0 | 2.73 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.01 Other | | 0.577 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27637 ave 27637 max 27637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27637 Ave neighs/atom = 238.25 Neighbor list builds = 144 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 : 816071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816071 -233.31941 -233.31941 -124.93215 98.659919 35.878849 -509.33521 -233.31941 0 816100 -233.32594 -233.32594 -17.630481 4.3145895 -27.565512 -29.64052 -233.32594 0 816200 -233.32649 -233.32649 -3.8853633 -11.266051 1.6098232 -1.9998623 -233.32649 0 816300 -233.32658 -233.32658 0.10307111 -0.3267826 0.32731851 0.30867741 -233.32658 0 816400 -233.32658 -233.32658 0.90082191 1.9753233 0.33284242 0.39430004 -233.32658 0 816500 -233.32658 -233.32658 -0.0043632557 -0.017725115 0.010965312 -0.0063299645 -233.32658 0 816600 -233.32658 -233.32658 -3.769154e-05 7.7333792e-05 -0.00018628563 -4.1227809e-06 -233.32658 0 816700 -233.32658 -233.32658 -9.5598662e-07 -1.0765029e-06 -3.8977432e-07 -1.4016826e-06 -233.32658 0 816800 -233.32658 -233.32658 1.9344504e-08 -8.5953584e-08 6.4153103e-08 7.9833994e-08 -233.32658 0 816900 -233.32658 -233.32658 3.5680497e-09 -3.0730416e-08 -3.6687544e-09 4.5103319e-08 -233.32658 0 816995 -233.32658 -233.32658 2.3728828e-09 -1.5536996e-09 1.0056517e-09 7.6666962e-09 -233.32658 0 Loop time of 13.094 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 = -233.319411842 -233.326579796 -233.326579796 Force two-norm initial, final = 1.16583 1.73672e-11 Force max component initial, final = 1.11338 1.67616e-11 Final line search alpha, max atom move = 1 1.67616e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.254 | 11.254 | 11.254 | 0.0 | 85.95 Neigh | 0.55947 | 0.55947 | 0.55947 | 0.0 | 4.27 Comm | 0.36541 | 0.36541 | 0.36541 | 0.0 | 2.79 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0018737 | 0.0018737 | 0.0018737 | 0.0 | 0.01 Other | | 0.9128 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27637 ave 27637 max 27637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27637 Ave neighs/atom = 238.25 Neighbor list builds = 130 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 : 816995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816995 -233.44779 -233.44779 -122.8936 81.678766 51.381296 -501.74085 -233.44779 0 817000 -233.45243 -233.45243 -84.813854 -65.376136 -1.9172949 -187.14813 -233.45243 0 817100 -233.45479 -233.45479 -7.4046515 -15.138074 -5.4397808 -1.6360996 -233.45479 0 817200 -233.4549 -233.4549 -0.76958906 -2.140067 0.30156352 -0.47026372 -233.4549 0 817300 -233.4549 -233.4549 0.2551066 0.099660953 0.0048365628 0.66082228 -233.4549 0 817400 -233.4549 -233.4549 -0.0074214579 0.095169442 -0.0051992576 -0.11223456 -233.4549 0 817500 -233.4549 -233.4549 -0.0012131416 -0.0079560152 0.0070465987 -0.0027300081 -233.4549 0 817600 -233.4549 -233.4549 -0.0012701074 -0.0021863923 -0.00073726408 -0.00088666594 -233.4549 0 817700 -233.4549 -233.4549 -6.101837e-06 -3.1914175e-06 -1.3552194e-05 -1.5618994e-06 -233.4549 0 817800 -233.4549 -233.4549 -2.1116504e-07 8.9021235e-08 -8.98476e-07 1.7595965e-07 -233.4549 0 817900 -233.4549 -233.4549 -7.6134408e-10 -1.4390632e-09 -6.2613853e-10 -2.188305e-10 -233.4549 0 818000 -233.4549 -233.4549 3.0863475e-09 4.8032226e-09 5.2177288e-10 3.9340471e-09 -233.4549 0 818052 -233.4549 -233.4549 6.7720298e-10 -1.3659787e-10 1.0601263e-09 1.1080805e-09 -233.4549 0 Loop time of 15.1406 on 1 procs for 1057 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 = -233.447788366 -233.454899894 -233.454899894 Force two-norm initial, final = 1.14597 3.59441e-12 Force max component initial, final = 1.09635 2.42169e-12 Final line search alpha, max atom move = 1 2.42169e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.538 | 12.538 | 12.538 | 0.0 | 82.81 Neigh | 0.99243 | 0.99243 | 0.99243 | 0.0 | 6.55 Comm | 0.47743 | 0.47743 | 0.47743 | 0.0 | 3.15 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0021524 | 0.0021524 | 0.0021524 | 0.0 | 0.01 Other | | 1.13 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 Neighbor list builds = 166 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818052 -233.57056 -233.57056 -117.43714 51.739272 68.101338 -472.15203 -233.57056 0 818100 -233.57624 -233.57624 20.59475 3.611101 -15.220732 73.393882 -233.57624 0 818200 -233.57681 -233.57681 -7.6948966 -5.9240853 1.1424045 -18.303009 -233.57681 0 818300 -233.57696 -233.57696 -2.1144574 -2.9504765 -0.01046754 -3.3824281 -233.57696 0 818400 -233.57696 -233.57696 0.50330026 0.17221505 0.86372904 0.47395668 -233.57696 0 818500 -233.57696 -233.57696 -0.0050276077 -0.0032236326 0.026669313 -0.038528504 -233.57696 0 818600 -233.57696 -233.57696 -0.00068369491 -0.0065416928 0.0022323558 0.0022582523 -233.57696 0 818700 -233.57696 -233.57696 -1.8394688e-05 -1.8268104e-05 6.9918917e-07 -3.7615151e-05 -233.57696 0 818800 -233.57696 -233.57696 -1.8252096e-05 -2.5794556e-05 -2.6374029e-05 -2.5877027e-06 -233.57696 0 818900 -233.57696 -233.57696 -3.9864212e-09 -1.8290993e-08 1.2206531e-08 -5.8748012e-09 -233.57696 0 818907 -233.57696 -233.57696 -6.9420667e-09 -4.1481208e-10 -5.1187226e-09 -1.5292665e-08 -233.57696 0 Loop time of 13.2192 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.570557342 -233.576961524 -233.576961524 Force two-norm initial, final = 1.07631 3.55167e-11 Force max component initial, final = 1.03131 3.34098e-11 Final line search alpha, max atom move = 1 3.34098e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.588 | 10.588 | 10.588 | 0.0 | 80.10 Neigh | 1.6381 | 1.6381 | 1.6381 | 0.0 | 12.39 Comm | 0.24779 | 0.24779 | 0.24779 | 0.0 | 1.87 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0016766 | 0.0016766 | 0.0016766 | 0.0 | 0.01 Other | | 0.7428 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27602 ave 27602 max 27602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27602 Ave neighs/atom = 237.948 Neighbor list builds = 304 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 : 818907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818907 -233.67954 -233.67954 -104.56229 11.690507 88.508201 -413.88556 -233.67954 0 819000 -233.68448 -233.68448 -8.1522897 -13.980231 7.7348649 -18.211503 -233.68448 0 819100 -233.68451 -233.68451 -0.39295349 -1.6325179 0.327249 0.12640841 -233.68451 0 819200 -233.68452 -233.68452 2.1580544 2.7449585 2.2958405 1.4333642 -233.68452 0 819300 -233.68452 -233.68452 -1.143721 -1.7257689 -1.4165326 -0.28886152 -233.68452 0 819400 -233.68452 -233.68452 0.043011141 0.03586251 0.029294903 0.063876009 -233.68452 0 819500 -233.68452 -233.68452 0.030846685 -0.0037241087 0.068710936 0.027553227 -233.68452 0 819600 -233.68452 -233.68452 0.00021631548 0.0010923918 -0.00064628344 0.00020283806 -233.68452 0 819681 -233.68452 -233.68452 -4.1744e-08 -1.6971737e-07 5.400399e-08 -9.5186229e-09 -233.68452 0 Loop time of 11.1818 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.679537362 -233.684520238 -233.684520238 Force two-norm initial, final = 0.949415 3.40469e-09 Force max component initial, final = 0.903735 8.57204e-10 Final line search alpha, max atom move = 0.5 4.28602e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.451 | 9.451 | 9.451 | 0.0 | 84.52 Neigh | 0.71739 | 0.71739 | 0.71739 | 0.0 | 6.42 Comm | 0.29225 | 0.29225 | 0.29225 | 0.0 | 2.61 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0015512 | 0.0015512 | 0.0015512 | 0.0 | 0.01 Other | | 0.7193 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27603 ave 27603 max 27603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27603 Ave neighs/atom = 237.957 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 : 819681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819681 -233.76647 -233.76647 -82.827657 -34.277442 110.51434 -324.71987 -233.76647 0 819700 -233.76915 -233.76915 10.792828 21.578947 32.766821 -21.967283 -233.76915 0 819800 -233.76958 -233.76958 0.5547159 0.99784612 1.5943899 -0.92808837 -233.76958 0 819900 -233.7696 -233.7696 -0.29898227 0.73755746 -1.2183419 -0.41616238 -233.7696 0 820000 -233.7696 -233.7696 0.13878913 0.64070335 -0.42181771 0.19748175 -233.7696 0 820100 -233.7696 -233.7696 -0.007146606 -0.039437008 -0.028448611 0.046445801 -233.7696 0 820200 -233.7696 -233.7696 -0.055418146 -0.070045068 -0.046103911 -0.050105459 -233.7696 0 820300 -233.7696 -233.7696 -0.0039174464 -0.018205917 -0.019030756 0.025484334 -233.7696 0 820400 -233.7696 -233.7696 3.9025883e-06 -0.00025878761 -0.00011881748 0.00038931285 -233.7696 0 820500 -233.7696 -233.7696 5.7665745e-06 7.2128277e-06 3.9847396e-06 6.1021561e-06 -233.7696 0 820600 -233.7696 -233.7696 -2.3148406e-06 -3.70071e-06 -8.9990573e-07 -2.3439062e-06 -233.7696 0 820700 -233.7696 -233.7696 4.1028546e-06 6.7046512e-06 -2.1637213e-06 7.7676338e-06 -233.7696 0 820800 -233.7696 -233.7696 -1.6295787e-08 2.9937939e-07 1.9260305e-07 -5.4086979e-07 -233.7696 0 820900 -233.7696 -233.7696 9.1148026e-10 1.6750519e-09 3.0901762e-09 -2.0307873e-09 -233.7696 0 821000 -233.7696 -233.7696 6.0004467e-09 7.0539492e-09 8.9614943e-09 1.9858964e-09 -233.7696 0 821070 -233.7696 -233.7696 2.9034859e-09 1.9922549e-09 8.1769098e-09 -1.4587069e-09 -233.7696 0 Loop time of 19.2544 on 1 procs for 1389 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.766467845 -233.769604994 -233.769604994 Force two-norm initial, final = 0.77184 1.87442e-11 Force max component initial, final = 0.708836 1.78429e-11 Final line search alpha, max atom move = 1 1.78429e-11 Iterations, force evaluations = 1389 2777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.698 | 16.698 | 16.698 | 0.0 | 86.72 Neigh | 0.74539 | 0.74539 | 0.74539 | 0.0 | 3.87 Comm | 0.48769 | 0.48769 | 0.48769 | 0.0 | 2.53 Output | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.00 Modify | 0.0028172 | 0.0028172 | 0.0028172 | 0.0 | 0.01 Other | | 1.32 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27603 ave 27603 max 27603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27603 Ave neighs/atom = 237.957 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821070 -233.82493 -233.82493 -55.737774 -84.541195 132.88062 -215.55274 -233.82493 0 821100 -233.82625 -233.82625 -3.971412 0.25978417 -26.383462 14.209442 -233.82625 0 821200 -233.82637 -233.82637 1.6639929 0.93453503 4.267287 -0.20984344 -233.82637 0 821300 -233.82637 -233.82637 0.36536889 0.54100393 -0.21947298 0.7745757 -233.82637 0 821400 -233.82637 -233.82637 1.4247462 1.3749969 1.3843968 1.514845 -233.82637 0 821500 -233.82637 -233.82637 -0.089476506 -0.037628768 -0.2102277 -0.020573047 -233.82637 0 821600 -233.82637 -233.82637 -0.032943027 -0.014426826 -0.085661818 0.0012595634 -233.82637 0 821700 -233.82637 -233.82637 -0.0020197588 0.00019527411 -0.0059799808 -0.00027456979 -233.82637 0 821800 -233.82637 -233.82637 3.7393964e-05 -0.00058073769 0.00061425996 7.8659618e-05 -233.82637 0 821824 -233.82637 -233.82637 1.2247334e-05 -5.6315268e-05 -0.00063729851 0.00073035578 -233.82637 0 Loop time of 10.6436 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 = -233.824926423 -233.82636885 -233.82636885 Force two-norm initial, final = 0.594018 2.12898e-06 Force max component initial, final = 0.470432 1.59414e-06 Final line search alpha, max atom move = 1 1.59414e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3342 | 9.3342 | 9.3342 | 0.0 | 87.70 Neigh | 0.43037 | 0.43037 | 0.43037 | 0.0 | 4.04 Comm | 0.22706 | 0.22706 | 0.22706 | 0.0 | 2.13 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.038304 | 0.038304 | 0.038304 | 0.0 | 0.36 Other | | 0.6134 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27599 ave 27599 max 27599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27599 Ave neighs/atom = 237.922 Neighbor list builds = 87 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821824 -233.85204 -233.85204 -25.2134 -129.65251 152.02511 -98.012804 -233.85204 0 821900 -233.85242 -233.85242 1.2517351 1.685159 0.62546085 1.4445856 -233.85242 0 822000 -233.85243 -233.85243 -0.48642503 -0.074737944 -0.45649659 -0.92804056 -233.85243 0 822100 -233.85243 -233.85243 -0.2182873 -0.08092138 -0.38861385 -0.18532665 -233.85243 0 822200 -233.85243 -233.85243 -0.019861614 -0.0033262124 -0.037888427 -0.018370202 -233.85243 0 822243 -233.85243 -233.85243 0.0036105967 0.0020955431 0.0035100089 0.0052262381 -233.85243 0 Loop time of 5.87876 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 = -233.852039694 -233.852428565 -233.852428565 Force two-norm initial, final = 0.48876 3.04822e-05 Force max component initial, final = 0.33174 1.1405e-05 Final line search alpha, max atom move = 1 1.1405e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0285 | 5.0285 | 5.0285 | 0.0 | 85.54 Neigh | 0.27159 | 0.27159 | 0.27159 | 0.0 | 4.62 Comm | 0.10333 | 0.10333 | 0.10333 | 0.0 | 1.76 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.01 Other | | 0.4744 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27620 ave 27620 max 27620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27620 Ave neighs/atom = 238.103 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 : 822243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822243 -233.84945 -233.84945 3.3399983 -164.42914 161.45312 12.99601 -233.84945 0 822300 -233.84958 -233.84958 0.26195579 -0.22315984 0.83915921 0.16986799 -233.84958 0 822400 -233.84958 -233.84958 -0.090634085 0.10498454 -0.046499992 -0.33038681 -233.84958 0 822500 -233.84958 -233.84958 0.0011228664 -0.03835288 0.0181127 0.023608779 -233.84958 0 822600 -233.84958 -233.84958 3.0905936e-05 -0.00086402247 0.0012294207 -0.00027268041 -233.84958 0 822700 -233.84958 -233.84958 3.7932954e-06 7.2484073e-07 -2.0690477e-06 1.2724093e-05 -233.84958 0 822754 -233.84958 -233.84958 -1.0042593e-07 5.4491391e-08 -8.8358717e-07 5.2781799e-07 -233.84958 0 Loop time of 6.97152 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.849447625 -233.849580961 -233.849580961 Force two-norm initial, final = 0.50392 2.2582e-09 Force max component initial, final = 0.358786 1.92745e-09 Final line search alpha, max atom move = 1 1.92745e-09 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0766 | 6.0766 | 6.0766 | 0.0 | 87.16 Neigh | 0.12007 | 0.12007 | 0.12007 | 0.0 | 1.72 Comm | 0.18023 | 0.18023 | 0.18023 | 0.0 | 2.59 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.021458 | 0.021458 | 0.021458 | 0.0 | 0.31 Other | | 0.573 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27612 ave 27612 max 27612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27612 Ave neighs/atom = 238.034 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822754 -233.8228 -233.8228 28.063586 -186.27364 164.67548 105.78891 -233.8228 0 822800 -233.82323 -233.82323 2.2977632 -0.95009262 3.1611813 4.6822009 -233.82323 0 822900 -233.82325 -233.82325 -2.168832 1.3308794 1.2065881 -9.0439635 -233.82325 0 823000 -233.82325 -233.82325 0.027132261 0.32730562 -0.15331714 -0.092591702 -233.82325 0 823100 -233.82325 -233.82325 -0.032056057 -0.18673649 -0.21077036 0.30133868 -233.82325 0 823200 -233.82325 -233.82325 -0.004086851 -0.0015375919 0.00010161166 -0.010824573 -233.82325 0 823300 -233.82325 -233.82325 5.0819113e-06 -9.4288157e-05 0.00010725752 2.2763698e-06 -233.82325 0 823400 -233.82325 -233.82325 4.6655089e-06 6.0868978e-06 2.5760613e-06 5.3335675e-06 -233.82325 0 823500 -233.82325 -233.82325 3.3647092e-08 -8.8859314e-09 6.6132328e-08 4.3694879e-08 -233.82325 0 823600 -233.82325 -233.82325 -3.1133735e-09 -3.4436214e-08 -2.5855355e-08 5.0951448e-08 -233.82325 0 823700 -233.82325 -233.82325 2.2114848e-09 4.3488424e-10 3.2377531e-09 2.9618169e-09 -233.82325 0 823721 -233.82325 -233.82325 -2.6739e-09 -7.2251342e-09 -2.5912703e-09 1.7947045e-09 -233.82325 0 Loop time of 13.4043 on 1 procs for 967 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.822799042 -233.823249448 -233.823249448 Force two-norm initial, final = 0.592363 1.78049e-11 Force max component initial, final = 0.406454 1.57718e-11 Final line search alpha, max atom move = 1 1.57718e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.442 | 11.442 | 11.442 | 0.0 | 85.36 Neigh | 0.56894 | 0.56894 | 0.56894 | 0.0 | 4.24 Comm | 0.50426 | 0.50426 | 0.50426 | 0.0 | 3.76 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.022346 | 0.022346 | 0.022346 | 0.0 | 0.17 Other | | 0.8662 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27612 ave 27612 max 27612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27612 Ave neighs/atom = 238.034 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823721 -233.78004 -233.78004 44.806076 -193.10576 158.43659 169.0874 -233.78004 0 823800 -233.78093 -233.78093 -5.1388559 -1.4059809 -12.58462 -1.425967 -233.78093 0 823900 -233.78096 -233.78096 -0.022379099 -0.099567757 0.27197525 -0.23954478 -233.78096 0 824000 -233.78096 -233.78096 0.96483763 1.4214358 1.0087704 0.46430668 -233.78096 0 824100 -233.78096 -233.78096 0.05155618 0.10653728 0.0078088253 0.040322431 -233.78096 0 824200 -233.78096 -233.78096 0.0093199308 0.0085617206 0.0058521754 0.013545896 -233.78096 0 824300 -233.78096 -233.78096 5.0251936e-05 0.00017468506 0.00014051038 -0.00016443964 -233.78096 0 824400 -233.78096 -233.78096 4.6990764e-06 3.6910577e-06 3.2070357e-06 7.199136e-06 -233.78096 0 824500 -233.78096 -233.78096 1.576117e-09 -2.6265757e-08 -1.4074062e-08 4.5068169e-08 -233.78096 0 824600 -233.78096 -233.78096 -1.5386274e-08 -7.2651415e-09 -2.2900195e-08 -1.5993485e-08 -233.78096 0 824700 -233.78096 -233.78096 -1.369034e-09 -2.490223e-09 -1.2790461e-09 -3.3783269e-10 -233.78096 0 824718 -233.78096 -233.78096 -2.8383599e-09 -1.3835594e-09 -4.5736195e-09 -2.5579008e-09 -233.78096 0 Loop time of 13.9172 on 1 procs for 997 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.780043487 -233.780959229 -233.780959229 Force two-norm initial, final = 0.66433 1.20407e-11 Force max component initial, final = 0.42139 9.97893e-12 Final line search alpha, max atom move = 1 9.97893e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.048 | 12.048 | 12.048 | 0.0 | 86.57 Neigh | 0.50546 | 0.50546 | 0.50546 | 0.0 | 3.63 Comm | 0.30998 | 0.30998 | 0.30998 | 0.0 | 2.23 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0019999 | 0.0019999 | 0.0019999 | 0.0 | 0.01 Other | | 1.052 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27644 ave 27644 max 27644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27644 Ave neighs/atom = 238.31 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 : 824718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824718 -233.72947 -233.72947 49.241001 -192.2375 141.63952 198.32098 -233.72947 0 824800 -233.73065 -233.73065 -13.770203 -24.034332 -7.7996288 -9.4766482 -233.73065 0 824900 -233.73066 -233.73066 -0.32520549 -0.61287149 -0.45494879 0.092203793 -233.73066 0 825000 -233.73067 -233.73067 0.098687992 0.34982105 -0.29184008 0.23808301 -233.73067 0 825100 -233.73067 -233.73067 0.055425096 0.041612167 0.06247256 0.062190562 -233.73067 0 825200 -233.73067 -233.73067 1.6900737e-05 1.8505755e-05 9.8249653e-06 2.2371491e-05 -233.73067 0 825300 -233.73067 -233.73067 5.968862e-08 1.0927068e-06 1.8854859e-06 -2.7991269e-06 -233.73067 0 825400 -233.73067 -233.73067 2.6861041e-09 8.2167627e-09 7.0207938e-10 -8.6052962e-10 -233.73067 0 825455 -233.73067 -233.73067 2.3834923e-10 1.6139564e-10 8.0962362e-10 -2.5597158e-10 -233.73067 0 Loop time of 10.2558 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.729470871 -233.730665067 -233.730665067 Force two-norm initial, final = 0.685683 3.65656e-12 Force max component initial, final = 0.432817 1.76675e-12 Final line search alpha, max atom move = 1 1.76675e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1934 | 9.1934 | 9.1934 | 0.0 | 89.64 Neigh | 0.35243 | 0.35243 | 0.35243 | 0.0 | 3.44 Comm | 0.20034 | 0.20034 | 0.20034 | 0.0 | 1.95 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.0015116 | 0.0015116 | 0.0015116 | 0.0 | 0.01 Other | | 0.5079 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27802 ave 27802 max 27802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27802 Ave neighs/atom = 239.672 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 : 825455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825455 -233.67832 -233.67832 50.533721 -173.85558 122.49022 202.96652 -233.67832 0 825500 -233.67947 -233.67947 1.5474667 -4.7715037 15.616243 -6.2023394 -233.67947 0 825600 -233.67952 -233.67952 2.7741903 11.569763 0.75657157 -4.0037635 -233.67952 0 825700 -233.67953 -233.67953 -0.51652824 -0.99828381 -0.53085386 -0.020447041 -233.67953 0 825800 -233.67953 -233.67953 -0.017951715 0.0043577205 -0.22478097 0.16656811 -233.67953 0 825900 -233.67953 -233.67953 -0.0020222369 -0.011787265 0.0052709713 0.00044958302 -233.67953 0 826000 -233.67953 -233.67953 -0.0079032834 0.013027966 -0.0086369022 -0.028100914 -233.67953 0 826100 -233.67953 -233.67953 -0.00078417024 -0.0008215286 -0.00050165999 -0.0010293221 -233.67953 0 826116 -233.67953 -233.67953 -1.9095739e-05 7.161459e-05 -0.0001882975 5.9395694e-05 -233.67953 0 Loop time of 9.23123 on 1 procs for 661 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.678323904 -233.679526785 -233.679526785 Force two-norm initial, final = 0.650688 1.45858e-06 Force max component initial, final = 0.443008 4.1097e-07 Final line search alpha, max atom move = 1 4.1097e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9799 | 7.9799 | 7.9799 | 0.0 | 86.44 Neigh | 0.29207 | 0.29207 | 0.29207 | 0.0 | 3.16 Comm | 0.38755 | 0.38755 | 0.38755 | 0.0 | 4.20 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.01 Other | | 0.5701 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27814 ave 27814 max 27814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27814 Ave neighs/atom = 239.776 Neighbor list builds = 60 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 : 826116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826116 -233.63219 -233.63219 46.757672 -143.67909 99.319043 184.63306 -233.63219 0 826200 -233.63315 -233.63315 -0.63161482 0.26744054 -1.0163531 -1.1459319 -233.63315 0 826300 -233.63317 -233.63317 0.38900015 0.49844892 -0.14960325 0.81815478 -233.63317 0 826400 -233.63317 -233.63317 0.26600883 0.17877848 0.44736254 0.17188548 -233.63317 0 826500 -233.63317 -233.63317 0.00027292705 -0.01068995 -0.014486872 0.025995604 -233.63317 0 826600 -233.63317 -233.63317 0.0061853151 0.0080118819 0.0089066937 0.0016373698 -233.63317 0 826700 -233.63317 -233.63317 0.0022892222 0.0018865238 0.0022044167 0.0027767261 -233.63317 0 826800 -233.63317 -233.63317 2.6665706e-05 -0.00027975137 1.4273227e-05 0.00034547526 -233.63317 0 826820 -233.63317 -233.63317 -1.2637658e-05 0.00062142829 -0.00033651134 -0.00032282993 -233.63317 0 Loop time of 9.77651 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.632193327 -233.633166361 -233.633166361 Force two-norm initial, final = 0.563375 1.70048e-06 Force max component initial, final = 0.403043 1.35699e-06 Final line search alpha, max atom move = 1 1.35699e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.543 | 8.543 | 8.543 | 0.0 | 87.38 Neigh | 0.41395 | 0.41395 | 0.41395 | 0.0 | 4.23 Comm | 0.2553 | 0.2553 | 0.2553 | 0.0 | 2.61 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.021734 | 0.021734 | 0.021734 | 0.0 | 0.22 Other | | 0.5423 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27806 ave 27806 max 27806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27806 Ave neighs/atom = 239.707 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826820 -233.59528 -233.59528 34.795118 -112.20515 74.042278 142.54823 -233.59528 0 826900 -233.59588 -233.59588 -3.4130367 -8.3049763 -5.25426 3.3201262 -233.59588 0 827000 -233.59589 -233.59589 0.090159994 0.24959828 -0.0073071376 0.028188843 -233.59589 0 827100 -233.59589 -233.59589 -0.0079196173 -0.080450973 0.034603465 0.022088656 -233.59589 0 827200 -233.59589 -233.59589 -0.0017502797 -0.0012664664 -0.0027766204 -0.0012077523 -233.59589 0 827300 -233.59589 -233.59589 2.5457195e-06 -1.4983149e-05 -1.1603894e-05 3.4224201e-05 -233.59589 0 827400 -233.59589 -233.59589 2.6648407e-07 1.1843265e-07 4.2041566e-07 2.6060389e-07 -233.59589 0 827498 -233.59589 -233.59589 1.0242665e-08 9.6044363e-09 1.0001004e-08 1.1122553e-08 -233.59589 0 Loop time of 9.46355 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 = -233.595284863 -233.595893089 -233.595893089 Force two-norm initial, final = 0.434863 4.66081e-11 Force max component initial, final = 0.311211 2.42813e-11 Final line search alpha, max atom move = 1 2.42813e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4578 | 8.4578 | 8.4578 | 0.0 | 89.37 Neigh | 0.35417 | 0.35417 | 0.35417 | 0.0 | 3.74 Comm | 0.061682 | 0.061682 | 0.061682 | 0.0 | 0.65 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0013673 | 0.0013673 | 0.0013673 | 0.0 | 0.01 Other | | 0.5883 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27825 ave 27825 max 27825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27825 Ave neighs/atom = 239.871 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 : 827498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827498 -233.57029 -233.57029 27.521414 -68.033448 48.727078 101.87061 -233.57029 0 827500 -233.57032 -233.57032 5.7325912 14.06219 9.4617905 -6.3262068 -233.57032 0 827600 -233.57058 -233.57058 -0.081015329 2.1269344 -1.3448978 -1.0250826 -233.57058 0 827700 -233.57058 -233.57058 -0.18862524 -1.0547689 -0.43419444 0.92308761 -233.57058 0 827800 -233.57058 -233.57058 -0.57079773 -1.2211593 -0.33179472 -0.15943912 -233.57058 0 827900 -233.57059 -233.57059 0.07787597 -0.33126639 0.28011333 0.28478098 -233.57059 0 828000 -233.57059 -233.57059 0.013564738 0.021212902 0.057381344 -0.037900033 -233.57059 0 828100 -233.57059 -233.57059 0.011064335 0.018956811 0.005901978 0.0083342177 -233.57059 0 828200 -233.57059 -233.57059 0.0012560032 -0.0012192356 0.0039677888 0.0010194563 -233.57059 0 828300 -233.57059 -233.57059 3.7634909e-06 -6.0446829e-06 1.7470138e-05 -1.3498211e-07 -233.57059 0 828400 -233.57059 -233.57059 3.7214036e-09 1.6469953e-07 7.9191462e-08 -2.3272678e-07 -233.57059 0 828500 -233.57059 -233.57059 3.9902779e-09 5.5306044e-09 2.5123254e-09 3.927904e-09 -233.57059 0 828597 -233.57059 -233.57059 1.7997754e-09 1.934671e-09 2.2768813e-09 1.187774e-09 -233.57059 0 Loop time of 14.8977 on 1 procs for 1099 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.570293425 -233.57058537 -233.57058537 Force two-norm initial, final = 0.292808 7.61235e-12 Force max component initial, final = 0.222424 4.9714e-12 Final line search alpha, max atom move = 1 4.9714e-12 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.372 | 13.372 | 13.372 | 0.0 | 89.76 Neigh | 0.22721 | 0.22721 | 0.22721 | 0.0 | 1.53 Comm | 0.33524 | 0.33524 | 0.33524 | 0.0 | 2.25 Output | 0.01674 | 0.01674 | 0.01674 | 0.0 | 0.11 Modify | 0.0021937 | 0.0021937 | 0.0021937 | 0.0 | 0.01 Other | | 0.9446 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27847 ave 27847 max 27847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27847 Ave neighs/atom = 240.06 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 : 828597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828597 -233.55912 -233.55912 12.008198 -31.160638 23.60268 43.582552 -233.55912 0 828600 -233.55913 -233.55913 -0.49296004 -3.6555832 -18.669507 20.84621 -233.55913 0 828700 -233.55918 -233.55918 1.1195922 2.1035394 -0.35254849 1.6077858 -233.55918 0 828800 -233.55918 -233.55918 0.31869305 0.087378244 0.53598762 0.33271328 -233.55918 0 828900 -233.55918 -233.55918 0.17659821 0.086366115 0.42900106 0.014427445 -233.55918 0 829000 -233.55918 -233.55918 0.0029190057 0.014778443 -0.00961378 0.0035923537 -233.55918 0 829027 -233.55918 -233.55918 -0.0016308841 0.0057906835 -0.011954747 0.0012714118 -233.55918 0 Loop time of 5.93378 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.55912147 -233.559183554 -233.559183554 Force two-norm initial, final = 0.130303 3.10674e-05 Force max component initial, final = 0.0951649 2.61039e-05 Final line search alpha, max atom move = 1 2.61039e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2852 | 5.2852 | 5.2852 | 0.0 | 89.07 Neigh | 0.064397 | 0.064397 | 0.064397 | 0.0 | 1.09 Comm | 0.14772 | 0.14772 | 0.14772 | 0.0 | 2.49 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.01 Other | | 0.4354 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27865 ave 27865 max 27865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27865 Ave neighs/atom = 240.216 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 : 829027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829027 -233.56235 -233.56235 0.2239832 17.744704 -4.7089751 -12.363779 -233.56235 0 829100 -233.56237 -233.56237 -0.80038679 -1.3090434 -1.3453248 0.25320786 -233.56237 0 829200 -233.56237 -233.56237 0.10830644 0.50953489 -0.47686948 0.29225391 -233.56237 0 829300 -233.56237 -233.56237 -0.012899786 -0.027655315 0.0070901483 -0.018134191 -233.56237 0 829400 -233.56237 -233.56237 -0.00083794384 -0.0015276732 -0.001358447 0.00037228869 -233.56237 0 829500 -233.56237 -233.56237 7.4507692e-05 0.00084810974 -0.0012571701 0.00063258346 -233.56237 0 829600 -233.56237 -233.56237 -2.1086286e-05 -3.1166704e-05 -1.6774808e-05 -1.5317346e-05 -233.56237 0 829700 -233.56237 -233.56237 -4.5735106e-06 -9.1452199e-07 -6.3390951e-07 -1.21721e-05 -233.56237 0 829800 -233.56237 -233.56237 2.752113e-08 2.3083919e-09 4.3714451e-08 3.6540549e-08 -233.56237 0 829833 -233.56237 -233.56237 1.0046796e-08 3.6091986e-08 -1.3781318e-09 -4.5734653e-09 -233.56237 0 Loop time of 10.8215 on 1 procs for 806 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 = -233.562354113 -233.562368172 -233.562368172 Force two-norm initial, final = 0.0494985 9.44433e-11 Force max component initial, final = 0.0387478 7.88094e-11 Final line search alpha, max atom move = 1 7.88094e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7153 | 9.7153 | 9.7153 | 0.0 | 89.78 Neigh | 0.08444 | 0.08444 | 0.08444 | 0.0 | 0.78 Comm | 0.28121 | 0.28121 | 0.28121 | 0.0 | 2.60 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.0016034 | 0.0016034 | 0.0016034 | 0.0 | 0.01 Other | | 0.7386 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 829833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829833 -233.57992 -233.57992 -20.850531 44.057839 -33.930136 -72.679295 -233.57992 0 829900 -233.58006 -233.58006 1.911524 2.7366016 -0.52887246 3.526843 -233.58006 0 830000 -233.58006 -233.58006 0.20466697 0.28264162 0.39452536 -0.063166067 -233.58006 0 830100 -233.58006 -233.58006 -0.013530308 -0.027664077 -0.00042660644 -0.012500242 -233.58006 0 830200 -233.58006 -233.58006 -1.1922054e-05 -0.00089189278 0.001435032 -0.00057890543 -233.58006 0 830300 -233.58006 -233.58006 0.00013852986 0.00016225448 0.00017049304 8.2842064e-05 -233.58006 0 830334 -233.58006 -233.58006 -8.4880325e-06 0.00016353866 -6.8676052e-05 -0.00012032671 -233.58006 0 Loop time of 6.82562 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.579916428 -233.580060818 -233.580060818 Force two-norm initial, final = 0.203225 4.79878e-07 Force max component initial, final = 0.158704 3.57065e-07 Final line search alpha, max atom move = 1 3.57065e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0241 | 6.0241 | 6.0241 | 0.0 | 88.26 Neigh | 0.11801 | 0.11801 | 0.11801 | 0.0 | 1.73 Comm | 0.14692 | 0.14692 | 0.14692 | 0.0 | 2.15 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.021458 | 0.021458 | 0.021458 | 0.0 | 0.31 Other | | 0.5149 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27859 ave 27859 max 27859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27859 Ave neighs/atom = 240.164 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 : 830334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830334 -233.61052 -233.61052 -30.726307 86.371949 -58.515548 -120.03532 -233.61052 0 830400 -233.61091 -233.61091 -0.57278517 -6.1684012 -1.0656704 5.5157161 -233.61091 0 830500 -233.61093 -233.61093 1.7444444 1.2756111 1.5799194 2.3778026 -233.61093 0 830600 -233.61093 -233.61093 0.034253517 0.25554424 -0.31371521 0.16093152 -233.61093 0 830700 -233.61093 -233.61093 0.0014864256 0.023195198 -0.02233584 0.003599919 -233.61093 0 830800 -233.61093 -233.61093 0.0032832959 0.0023935449 0.0029707525 0.0044855902 -233.61093 0 830900 -233.61093 -233.61093 0.00087372976 0.0015041993 0.0006717685 0.00044522148 -233.61093 0 831000 -233.61093 -233.61093 2.9825303e-05 2.090902e-05 1.6805732e-05 5.1761157e-05 -233.61093 0 831100 -233.61093 -233.61093 5.4211929e-08 9.3828594e-07 -7.8286056e-07 7.2104096e-09 -233.61093 0 831138 -233.61093 -233.61093 -5.4595239e-09 1.3728828e-09 1.9548064e-08 -3.7299519e-08 -233.61093 0 Loop time of 11.2553 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 = -233.610516865 -233.610931852 -233.610931852 Force two-norm initial, final = 0.352865 9.36835e-11 Force max component initial, final = 0.262098 8.14476e-11 Final line search alpha, max atom move = 1 8.14476e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5203 | 9.5203 | 9.5203 | 0.0 | 84.58 Neigh | 0.45531 | 0.45531 | 0.45531 | 0.0 | 4.05 Comm | 0.40826 | 0.40826 | 0.40826 | 0.0 | 3.63 Output | 0.020628 | 0.020628 | 0.020628 | 0.0 | 0.18 Modify | 0.021979 | 0.021979 | 0.021979 | 0.0 | 0.20 Other | | 0.8289 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27855 ave 27855 max 27855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27855 Ave neighs/atom = 240.129 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 : 831138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831138 -233.65183 -233.65183 -42.088081 117.47975 -82.590506 -161.15349 -233.65183 0 831200 -233.65255 -233.65255 0.34021187 0.10874692 3.9995243 -3.0876356 -233.65255 0 831300 -233.65259 -233.65259 0.047703964 0.021886238 0.021217063 0.10000859 -233.65259 0 831400 -233.65259 -233.65259 0.071395217 0.13694833 0.06819124 0.0090460858 -233.65259 0 831483 -233.65259 -233.65259 -0.00047332928 0.0010474638 -0.00032175479 -0.0021456968 -233.65259 0 Loop time of 4.91274 on 1 procs for 345 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.651826141 -233.652587148 -233.652587148 Force two-norm initial, final = 0.478815 6.7544e-06 Force max component initial, final = 0.35185 4.68507e-06 Final line search alpha, max atom move = 1 4.68507e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9851 | 3.9851 | 3.9851 | 0.0 | 81.12 Neigh | 0.32812 | 0.32812 | 0.32812 | 0.0 | 6.68 Comm | 0.15737 | 0.15737 | 0.15737 | 0.0 | 3.20 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.01 Other | | 0.4414 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27881 ave 27881 max 27881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27881 Ave neighs/atom = 240.353 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 : 831483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831483 -233.70054 -233.70054 -48.953874 147.23714 -105.54047 -188.55829 -233.70054 0 831500 -233.70144 -233.70144 -3.6577887 -3.6657134 -3.6551101 -3.6525426 -233.70144 0 831600 -233.7016 -233.7016 2.5187088 -2.9099287 3.6190651 6.8469898 -233.7016 0 831700 -233.7016 -233.7016 0.27655414 0.61869441 0.48518795 -0.27421995 -233.7016 0 831800 -233.7016 -233.7016 0.088344796 -0.28949142 0.10010648 0.45441933 -233.7016 0 831900 -233.70161 -233.70161 -0.0011653349 0.0058423069 -0.0045043066 -0.0048340049 -233.70161 0 832000 -233.70161 -233.70161 0.0046711654 -0.0099513455 0.015855441 0.008109401 -233.70161 0 832100 -233.70161 -233.70161 1.3754944e-05 1.0413084e-05 1.994134e-05 1.0910408e-05 -233.70161 0 832200 -233.70161 -233.70161 1.3283163e-05 1.2553022e-05 1.4264865e-05 1.3031602e-05 -233.70161 0 832300 -233.70161 -233.70161 2.9913632e-08 6.0447762e-08 6.7470224e-09 2.2546112e-08 -233.70161 0 832400 -233.70161 -233.70161 8.820313e-10 -5.4693548e-10 1.6429307e-09 1.5500986e-09 -233.70161 0 832415 -233.70161 -233.70161 6.4926942e-10 -1.5511268e-10 -3.5920351e-09 5.694956e-09 -233.70161 0 Loop time of 13.0091 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.700539363 -233.70160516 -233.70160516 Force two-norm initial, final = 0.57942 1.48979e-11 Force max component initial, final = 0.411638 1.24336e-11 Final line search alpha, max atom move = 1 1.24336e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.117 | 11.117 | 11.117 | 0.0 | 85.45 Neigh | 0.49778 | 0.49778 | 0.49778 | 0.0 | 3.83 Comm | 0.44982 | 0.44982 | 0.44982 | 0.0 | 3.46 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.022258 | 0.022258 | 0.022258 | 0.0 | 0.17 Other | | 0.9222 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 832415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832415 -233.75206 -233.75206 -51.97247 173.54407 -126.80035 -202.66113 -233.75206 0 832500 -233.75327 -233.75327 0.68276995 0.91805489 2.0537936 -0.92353865 -233.75327 0 832600 -233.75328 -233.75328 0.39659726 0.78453043 0.67850034 -0.27323899 -233.75328 0 832700 -233.75328 -233.75328 0.002223406 -0.046034018 -0.34547774 0.39818198 -233.75328 0 832800 -233.75328 -233.75328 0.025447863 0.12419117 0.010418137 -0.058265723 -233.75328 0 832900 -233.75328 -233.75328 0.10963167 0.18840994 0.1578953 -0.017410238 -233.75328 0 833000 -233.75328 -233.75328 0.005421839 0.0030132662 0.0077875284 0.0054647225 -233.75328 0 833100 -233.75328 -233.75328 0.0047469482 0.0012505539 0.0016698565 0.011320434 -233.75328 0 833200 -233.75328 -233.75328 9.607802e-06 -0.00020010336 0.0002166578 1.226896e-05 -233.75328 0 833245 -233.75328 -233.75328 7.3632634e-07 1.5149632e-06 -1.0897074e-07 8.0298654e-07 -233.75328 0 Loop time of 11.631 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.752057512 -233.753283468 -233.753283468 Force two-norm initial, final = 0.653263 1.03337e-08 Force max component initial, final = 0.442369 3.30546e-09 Final line search alpha, max atom move = 1 3.30546e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.113 | 10.113 | 10.113 | 0.0 | 86.95 Neigh | 0.49575 | 0.49575 | 0.49575 | 0.0 | 4.26 Comm | 0.30544 | 0.30544 | 0.30544 | 0.0 | 2.63 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.022122 | 0.022122 | 0.022122 | 0.0 | 0.19 Other | | 0.694 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27949 ave 27949 max 27949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27949 Ave neighs/atom = 240.94 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833245 -233.80019 -233.80019 -49.666986 182.95397 -143.69938 -188.25555 -233.80019 0 833300 -233.80124 -233.80124 -14.604019 -14.313964 -13.128075 -16.370019 -233.80124 0 833400 -233.80129 -233.80129 0.34152404 2.4249239 0.085709091 -1.4860609 -233.80129 0 833500 -233.80129 -233.80129 0.079748185 0.85782157 -0.68994897 0.071371952 -233.80129 0 833600 -233.80129 -233.80129 0.078661357 0.056120689 0.14198995 0.037873437 -233.80129 0 833700 -233.80129 -233.80129 -0.00081314802 0.0039591892 0.010048124 -0.016446757 -233.80129 0 833743 -233.80129 -233.80129 -0.010270792 -0.013302286 -0.017993019 0.00048292743 -233.80129 0 Loop time of 7.28218 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.800185235 -233.80128835 -233.80128835 Force two-norm initial, final = 0.660428 4.90905e-05 Force max component initial, final = 0.41087 3.92742e-05 Final line search alpha, max atom move = 1 3.92742e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0965 | 6.0965 | 6.0965 | 0.0 | 83.72 Neigh | 0.54272 | 0.54272 | 0.54272 | 0.0 | 7.45 Comm | 0.22333 | 0.22333 | 0.22333 | 0.0 | 3.07 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.01 Other | | 0.4184 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27733 ave 27733 max 27733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27733 Ave neighs/atom = 239.078 Neighbor list builds = 107 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 : 833743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833743 -233.83738 -233.83738 -33.272846 189.47474 -154.4865 -134.80678 -233.83738 0 833800 -233.83805 -233.83805 -0.60148201 -0.93356938 0.47739624 -1.3482729 -233.83805 0 833900 -233.83807 -233.83807 -0.27310142 -1.3067651 0.22810179 0.25935901 -233.83807 0 834000 -233.83807 -233.83807 0.82371828 1.5165443 0.80161984 0.15299065 -233.83807 0 834100 -233.83807 -233.83807 0.41336939 0.62455282 -0.61736627 1.2329216 -233.83807 0 834200 -233.83807 -233.83807 0.019225651 0.052482389 0.02000577 -0.014811206 -233.83807 0 834247 -233.83807 -233.83807 -0.0021658734 -0.020846622 -0.0037367879 0.01808579 -233.83807 0 Loop time of 7.09636 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.83737657 -233.838068326 -233.838068326 Force two-norm initial, final = 0.613858 7.75516e-05 Force max component initial, final = 0.413479 4.54729e-05 Final line search alpha, max atom move = 1 4.54729e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0181 | 6.0181 | 6.0181 | 0.0 | 84.81 Neigh | 0.31612 | 0.31612 | 0.31612 | 0.0 | 4.45 Comm | 0.27306 | 0.27306 | 0.27306 | 0.0 | 3.85 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.01 Other | | 0.4879 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27738 ave 27738 max 27738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27738 Ave neighs/atom = 239.121 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 : 834247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834247 -233.85531 -233.85531 -18.447501 176.55897 -160.58004 -71.321427 -233.85531 0 834300 -233.85557 -233.85557 -0.62725934 -0.58696098 -0.51122152 -0.78359552 -233.85557 0 834400 -233.85558 -233.85558 -0.89115783 -1.3200217 -0.96996622 -0.38348559 -233.85558 0 834500 -233.85558 -233.85558 -0.22090321 -0.26119766 -0.47274394 0.071231966 -233.85558 0 834600 -233.85558 -233.85558 0.14318677 -0.85325002 -0.61198352 1.8947938 -233.85558 0 834700 -233.85558 -233.85558 0.015003052 -0.01150846 -0.02916176 0.085679375 -233.85558 0 834800 -233.85558 -233.85558 0.042854705 0.056668009 0.0084703315 0.063425774 -233.85558 0 834900 -233.85558 -233.85558 0.019929377 -0.044712556 0.060735365 0.043765322 -233.85558 0 834985 -233.85558 -233.85558 -0.0004775236 0.0013922787 -0.0030123179 0.00018746845 -233.85558 0 Loop time of 10.0298 on 1 procs for 738 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.855305769 -233.855579211 -233.855579211 Force two-norm initial, final = 0.544923 1.12748e-05 Force max component initial, final = 0.385262 6.57463e-06 Final line search alpha, max atom move = 1 6.57463e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9155 | 8.9155 | 8.9155 | 0.0 | 88.89 Neigh | 0.19095 | 0.19095 | 0.19095 | 0.0 | 1.90 Comm | 0.21751 | 0.21751 | 0.21751 | 0.0 | 2.17 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0014434 | 0.0014434 | 0.0014434 | 0.0 | 0.01 Other | | 0.7041 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27724 ave 27724 max 27724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27724 Ave neighs/atom = 239 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 : 834985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834985 -233.84699 -233.84699 12.346708 155.46578 -160.64966 42.224001 -233.84699 0 835000 -233.84713 -233.84713 -0.85399741 -11.930397 15.323658 -5.9552531 -233.84713 0 835100 -233.84715 -233.84715 -1.5337996 -2.6653925 -1.3448579 -0.59114845 -233.84715 0 835200 -233.84715 -233.84715 -0.025549667 -0.011881021 -0.033859811 -0.03090817 -233.84715 0 835265 -233.84715 -233.84715 0.00022244737 -0.00022085562 0.0068576039 -0.0059694061 -233.84715 0 Loop time of 3.92012 on 1 procs for 280 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.846986984 -233.847147775 -233.847147775 Force two-norm initial, final = 0.49702 2.74625e-05 Force max component initial, final = 0.350531 1.49677e-05 Final line search alpha, max atom move = 1 1.49677e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2921 | 3.2921 | 3.2921 | 0.0 | 83.98 Neigh | 0.21569 | 0.21569 | 0.21569 | 0.0 | 5.50 Comm | 0.13584 | 0.13584 | 0.13584 | 0.0 | 3.47 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.01 Other | | 0.2758 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27728 ave 27728 max 27728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27728 Ave neighs/atom = 239.034 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835265 -233.80771 -233.80771 39.435191 115.73372 -148.21069 150.78254 -233.80771 0 835300 -233.8084 -233.8084 -6.7637331 -37.627282 6.2623477 11.073735 -233.8084 0 835400 -233.80845 -233.80845 2.4176803 2.197793 -0.99644244 6.0516903 -233.80845 0 835500 -233.80845 -233.80845 -0.019283588 -0.087842994 0.034710118 -0.0047178885 -233.80845 0 835600 -233.80845 -233.80845 -0.17225782 -0.26941767 -0.14218429 -0.10517148 -233.80845 0 835700 -233.80845 -233.80845 -0.0032516625 0.00055959521 -0.0057256077 -0.0045889749 -233.80845 0 835800 -233.80845 -233.80845 -0.00044328653 -0.00020677695 -0.0016936438 0.00057056119 -233.80845 0 835840 -233.80845 -233.80845 -0.00029605614 -0.0011677025 0.00028492898 -5.3949328e-06 -233.80845 0 Loop time of 7.99547 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.807710112 -233.808453848 -233.808453848 Force two-norm initial, final = 0.532476 2.63933e-06 Force max component initial, final = 0.329011 2.54775e-06 Final line search alpha, max atom move = 1 2.54775e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8661 | 6.8661 | 6.8661 | 0.0 | 85.88 Neigh | 0.28876 | 0.28876 | 0.28876 | 0.0 | 3.61 Comm | 0.22722 | 0.22722 | 0.22722 | 0.0 | 2.84 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.01 Other | | 0.612 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27716 ave 27716 max 27716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27716 Ave neighs/atom = 238.931 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 : 835840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835840 -233.73725 -233.73725 70.93223 67.62377 -130.50128 275.6742 -233.73725 0 835900 -233.73937 -233.73937 -1.6260986 0.92555008 -0.15215933 -5.6516865 -233.73937 0 836000 -233.73942 -233.73942 0.80536568 1.8282974 2.0517503 -1.4639506 -233.73942 0 836100 -233.73943 -233.73943 0.49902024 0.54814911 0.17028462 0.778627 -233.73943 0 836200 -233.73943 -233.73943 -0.53879824 -0.26532113 -0.30380695 -1.0472667 -233.73943 0 836300 -233.73943 -233.73943 -0.1195499 -0.21340038 0.027551673 -0.17280098 -233.73943 0 836400 -233.73943 -233.73943 -0.044959815 0.046408433 -0.057278409 -0.12400947 -233.73943 0 836500 -233.73943 -233.73943 -0.081683341 -0.044909293 -0.1239447 -0.07619603 -233.73943 0 836600 -233.73943 -233.73943 -0.023269218 -0.035820351 -0.029511568 -0.0044757368 -233.73943 0 836700 -233.73943 -233.73943 -7.4784207e-06 1.9037542e-05 -3.1572557e-05 -9.9002472e-06 -233.73943 0 836800 -233.73943 -233.73943 -3.5786206e-09 -1.9035704e-08 -1.3866794e-08 2.2166637e-08 -233.73943 0 836897 -233.73943 -233.73943 3.2616993e-09 -6.8711989e-10 7.3331919e-09 3.139026e-09 -233.73943 0 Loop time of 14.5499 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.7372525 -233.739427714 -233.739427714 Force two-norm initial, final = 0.69777 1.82145e-11 Force max component initial, final = 0.601583 1.60085e-11 Final line search alpha, max atom move = 1 1.60085e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.719 | 12.719 | 12.719 | 0.0 | 87.42 Neigh | 0.45722 | 0.45722 | 0.45722 | 0.0 | 3.14 Comm | 0.44302 | 0.44302 | 0.44302 | 0.0 | 3.04 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.00 Modify | 0.0021574 | 0.0021574 | 0.0021574 | 0.0 | 0.01 Other | | 0.9283 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27715 ave 27715 max 27715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27715 Ave neighs/atom = 238.922 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836897 -233.63984 -233.63984 99.555597 17.116468 -109.653 391.20332 -233.63984 0 836900 -233.64061 -233.64061 54.077965 -257.28219 22.790321 396.72576 -233.64061 0 837000 -233.64396 -233.64396 -7.402453 -5.6128045 7.7765694 -24.371124 -233.64396 0 837100 -233.64399 -233.64399 -0.23194824 -0.21253653 -0.32677235 -0.15653583 -233.64399 0 837200 -233.64399 -233.64399 -0.33544095 -0.001263282 -0.59078745 -0.41427213 -233.64399 0 837300 -233.64399 -233.64399 -0.047067931 -0.044534375 -0.047137543 -0.049531874 -233.64399 0 837400 -233.64399 -233.64399 -0.021707147 -0.023326609 -0.03281331 -0.0089815214 -233.64399 0 837500 -233.64399 -233.64399 -3.1657305e-05 -0.00017714677 -2.3164758e-06 8.4491333e-05 -233.64399 0 837600 -233.64399 -233.64399 -2.7343945e-06 1.3885435e-05 -3.3186886e-05 1.1098268e-05 -233.64399 0 837680 -233.64399 -233.64399 -1.619347e-08 -1.4429879e-08 -5.286604e-10 -3.3621869e-08 -233.64399 0 Loop time of 11.0387 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.639844902 -233.643989925 -233.643989925 Force two-norm initial, final = 0.911626 8.04524e-11 Force max component initial, final = 0.853839 7.33701e-11 Final line search alpha, max atom move = 1 7.33701e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4063 | 9.4063 | 9.4063 | 0.0 | 85.21 Neigh | 0.50275 | 0.50275 | 0.50275 | 0.0 | 4.55 Comm | 0.35573 | 0.35573 | 0.35573 | 0.0 | 3.22 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.021933 | 0.021933 | 0.021933 | 0.0 | 0.20 Other | | 0.7517 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27704 ave 27704 max 27704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27704 Ave neighs/atom = 238.828 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837680 -233.52314 -233.52314 121.68034 -30.306668 -87.684605 483.03228 -233.52314 0 837700 -233.52837 -233.52837 -4.8382706 -4.4702315 -8.6072098 -1.4373706 -233.52837 0 837800 -233.52918 -233.52918 -5.9036541 -7.3312057 -7.3858634 -2.9938931 -233.52918 0 837900 -233.5292 -233.5292 0.78483298 1.3212586 0.58051423 0.45272613 -233.5292 0 838000 -233.5292 -233.5292 0.065422167 0.23892709 0.16616753 -0.20882812 -233.5292 0 838100 -233.5292 -233.5292 -0.10519995 0.22945779 -0.10765591 -0.43740172 -233.5292 0 838200 -233.5292 -233.5292 -0.047513173 -0.11504673 -0.049990636 0.022497851 -233.5292 0 838300 -233.5292 -233.5292 0.0031792846 0.00021332348 0.00092164413 0.0084028861 -233.5292 0 838400 -233.5292 -233.5292 -0.00064312555 -0.012231154 0.010323868 -2.2091093e-05 -233.5292 0 838500 -233.5292 -233.5292 -2.3746247e-07 -1.6645267e-06 4.5213063e-07 5.0000864e-07 -233.5292 0 838591 -233.5292 -233.5292 7.4412147e-07 8.918377e-07 4.7376651e-07 8.6676019e-07 -233.5292 0 Loop time of 12.9569 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.523136561 -233.529196012 -233.529196012 Force two-norm initial, final = 1.10343 2.9083e-09 Force max component initial, final = 1.05452 1.94786e-09 Final line search alpha, max atom move = 1 1.94786e-09 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.068 | 11.068 | 11.068 | 0.0 | 85.42 Neigh | 0.72409 | 0.72409 | 0.72409 | 0.0 | 5.59 Comm | 0.41539 | 0.41539 | 0.41539 | 0.0 | 3.21 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.0018184 | 0.0018184 | 0.0018184 | 0.0 | 0.01 Other | | 0.7475 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 Neighbor list builds = 146 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 : 838591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838591 -233.39592 -233.39592 135.51188 -69.45003 -67.049253 543.03493 -233.39592 0 838600 -233.40166 -233.40166 -92.486804 -91.715554 6.1170307 -191.86189 -233.40166 0 838700 -233.40329 -233.40329 9.3258432 -2.7489871 19.873682 10.852835 -233.40329 0 838800 -233.4033 -233.4033 -0.12054041 -0.14809569 -0.14695949 -0.06656604 -233.4033 0 838900 -233.4033 -233.4033 -0.26815235 -0.55829975 -0.41624294 0.17008564 -233.4033 0 839000 -233.4033 -233.4033 -0.007755991 0.002266235 -0.016469838 -0.00906437 -233.4033 0 839100 -233.4033 -233.4033 0.0024933057 -0.008484226 0.033035285 -0.017071142 -233.4033 0 839174 -233.4033 -233.4033 -0.00090099309 -0.0014217573 -0.002721556 0.001440334 -233.4033 0 Loop time of 8.34851 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.395923378 -233.4033048 -233.4033048 Force two-norm initial, final = 1.23705 7.44204e-06 Force max component initial, final = 1.18588 5.94552e-06 Final line search alpha, max atom move = 1 5.94552e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.966 | 6.966 | 6.966 | 0.0 | 83.44 Neigh | 0.54356 | 0.54356 | 0.54356 | 0.0 | 6.51 Comm | 0.22269 | 0.22269 | 0.22269 | 0.0 | 2.67 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.01 Other | | 0.6149 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 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 : 839174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839174 -233.26645 -233.26645 140.72601 -97.901326 -47.879813 567.95916 -233.26645 0 839200 -233.27365 -233.27365 11.443624 103.71107 7.0174474 -76.397642 -233.27365 0 839300 -233.27428 -233.27428 -0.18325372 -1.2826779 -0.17503912 0.90795592 -233.27428 0 839400 -233.2743 -233.2743 0.71552851 0.9436233 1.2961898 -0.093227538 -233.2743 0 839500 -233.2743 -233.2743 0.029378089 0.052759856 -0.19273342 0.22810783 -233.2743 0 839600 -233.2743 -233.2743 0.00027550624 0.02512793 -0.032622873 0.0083214617 -233.2743 0 839690 -233.2743 -233.2743 -9.045064e-05 -0.00032387758 0.00026726872 -0.00021474306 -233.2743 0 Loop time of 7.44716 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.26645122 -233.274296235 -233.274296235 Force two-norm initial, final = 1.29668 1.44563e-06 Force max component initial, final = 1.24076 7.07959e-07 Final line search alpha, max atom move = 1 7.07959e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1007 | 6.1007 | 6.1007 | 0.0 | 81.92 Neigh | 0.5375 | 0.5375 | 0.5375 | 0.0 | 7.22 Comm | 0.19502 | 0.19502 | 0.19502 | 0.0 | 2.62 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.021487 | 0.021487 | 0.021487 | 0.0 | 0.29 Other | | 0.5922 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27693 ave 27693 max 27693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27693 Ave neighs/atom = 238.733 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 : 839690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839690 -233.14135 -233.14135 134.03148 -122.30189 -36.535251 560.93158 -233.14135 0 839700 -233.14724 -233.14724 -74.585119 -91.128728 -8.1236026 -124.50303 -233.14724 0 839800 -233.1488 -233.1488 -1.7672125 -0.086873017 -1.7953809 -3.4193836 -233.1488 0 839900 -233.14883 -233.14883 -0.36426485 -0.85886141 -0.030433802 -0.20349932 -233.14883 0 840000 -233.14883 -233.14883 0.39381452 0.23260608 0.79172021 0.15711728 -233.14883 0 840100 -233.14883 -233.14883 0.0014265824 -0.0011306848 0.013750834 -0.0083404015 -233.14883 0 840200 -233.14883 -233.14883 0.0016174554 0.0047274516 0.0023472531 -0.0022223385 -233.14883 0 840300 -233.14883 -233.14883 0.00027561632 0.0030050996 -0.0011961747 -0.00098207589 -233.14883 0 840400 -233.14883 -233.14883 -1.6725208e-06 8.1712136e-05 0.00024914648 -0.00033587618 -233.14883 0 840500 -233.14883 -233.14883 -5.250125e-10 2.2449221e-09 3.4720395e-09 -7.291999e-09 -233.14883 0 840600 -233.14883 -233.14883 1.2136252e-08 1.5491107e-08 4.1678181e-09 1.6749832e-08 -233.14883 0 840622 -233.14883 -233.14883 -1.3628936e-08 -1.1397747e-08 -1.6741643e-08 -1.2747419e-08 -233.14883 0 Loop time of 13.1082 on 1 procs for 932 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.141350489 -233.148830501 -233.148830501 Force two-norm initial, final = 1.28921 5.24082e-11 Force max component initial, final = 1.22588 3.65996e-11 Final line search alpha, max atom move = 1 3.65996e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.29 | 11.29 | 11.29 | 0.0 | 86.13 Neigh | 0.53885 | 0.53885 | 0.53885 | 0.0 | 4.11 Comm | 0.42619 | 0.42619 | 0.42619 | 0.0 | 3.25 Output | 0.021634 | 0.021634 | 0.021634 | 0.0 | 0.17 Modify | 0.022201 | 0.022201 | 0.022201 | 0.0 | 0.17 Other | | 0.8095 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840622 -233.12871 -233.12871 21.996978 2.7591467 -24.517276 87.749063 -233.12871 0 840700 -233.1289 -233.1289 0.35164394 0.32211684 0.30125975 0.43155522 -233.1289 0 840800 -233.1289 -233.1289 -0.038988231 -0.30166566 -0.081470546 0.26617152 -233.1289 0 840900 -233.1289 -233.1289 -0.24588047 -0.26356251 -0.057935788 -0.41614312 -233.1289 0 841000 -233.1289 -233.1289 -0.012521255 -0.041069351 0.08155814 -0.078052554 -233.1289 0 841100 -233.1289 -233.1289 -0.0025895612 -0.0028741477 -0.003140418 -0.0017541178 -233.1289 0 841200 -233.1289 -233.1289 -4.4935295e-06 -2.9697739e-06 -5.0544774e-06 -5.4563371e-06 -233.1289 0 841300 -233.1289 -233.1289 3.7953519e-11 7.3390163e-09 -5.8359354e-09 -1.3892203e-09 -233.1289 0 841400 -233.1289 -233.1289 1.0429918e-08 1.6231194e-08 -1.2612426e-09 1.6319804e-08 -233.1289 0 841492 -233.1289 -233.1289 -5.621288e-10 -1.1916646e-09 -1.1202819e-09 6.2556009e-10 -233.1289 0 Loop time of 11.8657 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 = -233.128712482 -233.128901191 -233.128901191 Force two-norm initial, final = 0.204068 6.11832e-12 Force max component initial, final = 0.191843 2.60546e-12 Final line search alpha, max atom move = 1 2.60546e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.504 | 10.504 | 10.504 | 0.0 | 88.52 Neigh | 0.26687 | 0.26687 | 0.26687 | 0.0 | 2.25 Comm | 0.27506 | 0.27506 | 0.27506 | 0.0 | 2.32 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 0.01 Other | | 0.818 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27649 ave 27649 max 27649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27649 Ave neighs/atom = 238.353 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 : 841492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841492 -233.0038 -233.0038 128.612 -124.6626 -30.746272 541.24486 -233.0038 0 841500 -233.00842 -233.00842 79.138101 1.804432 179.52627 56.083604 -233.00842 0 841600 -233.01058 -233.01058 2.3746598 6.0789564 -2.4666323 3.5116554 -233.01058 0 841700 -233.01064 -233.01064 -0.1899673 1.4066991 0.35053715 -2.3271381 -233.01064 0 841800 -233.01064 -233.01064 -0.13905125 -0.098716241 -0.18375436 -0.13468314 -233.01064 0 841900 -233.01064 -233.01064 0.031437326 0.040855968 0.0020986223 0.051357387 -233.01064 0 842000 -233.01064 -233.01064 0.00060478504 0.00065570529 -0.00018824862 0.0013468985 -233.01064 0 842100 -233.01064 -233.01064 2.344337e-05 2.788978e-05 8.9554619e-06 3.3484868e-05 -233.01064 0 842200 -233.01064 -233.01064 -8.5480279e-09 -6.8018276e-08 2.0281383e-07 -1.6043963e-07 -233.01064 0 842300 -233.01064 -233.01064 -3.1190642e-09 -5.155747e-09 -1.5105495e-09 -2.6908959e-09 -233.01064 0 842400 -233.01064 -233.01064 -9.9717396e-10 -1.0239795e-09 -6.3995886e-10 -1.3275835e-09 -233.01064 0 842500 -233.01064 -233.01064 -7.9727175e-10 -2.5578464e-09 -4.2990768e-10 5.959388e-10 -233.01064 0 842517 -233.01064 -233.01064 -7.707077e-10 -1.5199309e-09 4.3013808e-10 -1.2223302e-09 -233.01064 0 Loop time of 14.3172 on 1 procs for 1025 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.00379901 -233.010643645 -233.010643645 Force two-norm initial, final = 1.24608 4.58762e-12 Force max component initial, final = 1.18339 3.32516e-12 Final line search alpha, max atom move = 1 3.32516e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.539 | 12.539 | 12.539 | 0.0 | 87.58 Neigh | 0.58249 | 0.58249 | 0.58249 | 0.0 | 4.07 Comm | 0.27998 | 0.27998 | 0.27998 | 0.0 | 1.96 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.018376 | 0.018376 | 0.018376 | 0.0 | 0.13 Other | | 0.8972 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 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 : 842517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842517 -232.89985 -232.89985 118.27128 -115.86768 -18.699457 489.38098 -232.89985 0 842600 -232.90531 -232.90531 -4.8390557 0.40511227 -12.459539 -2.46274 -232.90531 0 842700 -232.90535 -232.90535 0.14815312 0.16684888 0.19562685 0.081983626 -232.90535 0 842800 -232.90535 -232.90535 0.042927429 0.11599345 0.18693407 -0.17414523 -232.90535 0 842900 -232.90535 -232.90535 0.033651789 0.02950734 0.045902677 0.02554535 -232.90535 0 843000 -232.90535 -232.90535 -0.057081633 -0.037310761 -0.064443021 -0.069491117 -232.90535 0 843100 -232.90535 -232.90535 0.0042302917 -0.0031335368 0.030315216 -0.014490804 -232.90535 0 843200 -232.90535 -232.90535 0.0056744243 0.0097179524 0.0035240181 0.0037813025 -232.90535 0 843300 -232.90535 -232.90535 -1.3394578e-05 -8.1179937e-05 -0.0002486326 0.00028962881 -232.90535 0 843400 -232.90535 -232.90535 -1.532132e-06 -3.0628674e-06 -1.1024229e-06 -4.3110557e-07 -232.90535 0 843438 -232.90535 -232.90535 -2.0566064e-06 -3.7544547e-06 -1.225173e-05 9.8363658e-06 -232.90535 0 Loop time of 12.9374 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.899845115 -232.905351614 -232.905351614 Force two-norm initial, final = 1.12722 3.5478e-08 Force max component initial, final = 1.07043 2.68062e-08 Final line search alpha, max atom move = 1 2.68062e-08 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.151 | 11.151 | 11.151 | 0.0 | 86.19 Neigh | 0.62097 | 0.62097 | 0.62097 | 0.0 | 4.80 Comm | 0.24238 | 0.24238 | 0.24238 | 0.0 | 1.87 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.038584 | 0.038584 | 0.038584 | 0.0 | 0.30 Other | | 0.8846 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27574 ave 27574 max 27574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27574 Ave neighs/atom = 237.707 Neighbor list builds = 117 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 : 843438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843438 -232.81089 -232.81089 103.62045 -103.78567 -14.51246 429.15948 -232.81089 0 843500 -232.8149 -232.8149 1.5657149 -17.052738 5.9815566 15.768327 -232.8149 0 843600 -232.81501 -232.81501 1.2972758 1.2744531 2.647603 -0.030228897 -232.81501 0 843700 -232.81501 -232.81501 0.32074663 0.32598781 0.23711171 0.39914037 -232.81501 0 843800 -232.81501 -232.81501 -0.024846645 -0.17407135 -0.26738634 0.36691775 -232.81501 0 843900 -232.81501 -232.81501 -0.0090856849 0.0027155074 -0.048192535 0.018219973 -232.81501 0 843991 -232.81501 -232.81501 0.0040792011 0.0054959911 0.0034497969 0.0032918154 -232.81501 0 Loop time of 8.05086 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.810894795 -232.81500836 -232.81500836 Force two-norm initial, final = 0.988951 1.8634e-05 Force max component initial, final = 0.939051 1.20313e-05 Final line search alpha, max atom move = 1 1.20313e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.761 | 6.761 | 6.761 | 0.0 | 83.98 Neigh | 0.59427 | 0.59427 | 0.59427 | 0.0 | 7.38 Comm | 0.13697 | 0.13697 | 0.13697 | 0.0 | 1.70 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.017451 | 0.017451 | 0.017451 | 0.0 | 0.22 Other | | 0.541 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27614 ave 27614 max 27614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27614 Ave neighs/atom = 238.052 Neighbor list builds = 118 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 : 843991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843991 -232.73802 -232.73802 83.869299 -90.933444 -14.006275 356.54762 -232.73802 0 844000 -232.74007 -232.74007 -163.91511 -214.01084 -69.142976 -208.59152 -232.74007 0 844100 -232.74081 -232.74081 0.13505067 0.56607536 0.97236131 -1.1332846 -232.74081 0 844200 -232.74082 -232.74082 -0.061983572 0.16914726 -0.25306539 -0.10203259 -232.74082 0 844300 -232.74082 -232.74082 -0.25050143 -0.51078561 0.066517057 -0.30723574 -232.74082 0 844400 -232.74082 -232.74082 0.00017414589 0.0033318454 -0.0026074228 -0.00020198497 -232.74082 0 844500 -232.74082 -232.74082 1.5935106e-05 -0.00025668311 0.00015079062 0.00015369781 -232.74082 0 844600 -232.74082 -232.74082 1.0652939e-07 1.8175368e-07 1.4177903e-07 -3.9445567e-09 -232.74082 0 844700 -232.74082 -232.74082 1.1896778e-08 1.455542e-08 1.1885239e-08 9.2496751e-09 -232.74082 0 844782 -232.74082 -232.74082 1.4758281e-09 1.6983851e-09 2.3374802e-09 3.9161911e-10 -232.74082 0 Loop time of 11.2502 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.738015838 -232.740820495 -232.740820495 Force two-norm initial, final = 0.823931 9.20834e-12 Force max component initial, final = 0.780421 5.11746e-12 Final line search alpha, max atom move = 1 5.11746e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5746 | 9.5746 | 9.5746 | 0.0 | 85.11 Neigh | 0.7352 | 0.7352 | 0.7352 | 0.0 | 6.53 Comm | 0.3083 | 0.3083 | 0.3083 | 0.0 | 2.74 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 0.01 Other | | 0.6302 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27674 ave 27674 max 27674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27674 Ave neighs/atom = 238.569 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844782 -232.68193 -232.68193 63.754378 -77.201583 -8.5591524 277.02387 -232.68193 0 844800 -232.68336 -232.68336 2.6941019 32.236561 -43.409743 19.255488 -232.68336 0 844900 -232.68362 -232.68362 -3.0666528 -2.1613296 -5.3362687 -1.70236 -232.68362 0 845000 -232.68362 -232.68362 0.3551109 1.078208 -0.40083905 0.38796378 -232.68362 0 845100 -232.68363 -232.68363 -0.043499815 -0.067629152 -0.097651706 0.034781413 -232.68363 0 845200 -232.68363 -232.68363 -0.0012947119 0.0012525904 -0.0060797647 0.00094303863 -232.68363 0 845300 -232.68363 -232.68363 -0.00047836362 -0.0021930725 -0.00010091519 0.00085889683 -232.68363 0 845400 -232.68363 -232.68363 -0.00012855196 -0.00011027873 -0.00015338107 -0.00012199609 -232.68363 0 845496 -232.68363 -232.68363 -1.3436669e-07 1.0867388e-06 -9.4634937e-07 -5.4348946e-07 -232.68363 0 Loop time of 10.0085 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.68193433 -232.683625689 -232.683625689 Force two-norm initial, final = 0.643537 4.04461e-09 Force max component initial, final = 0.606523 2.38003e-09 Final line search alpha, max atom move = 1 2.38003e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7753 | 8.7753 | 8.7753 | 0.0 | 87.68 Neigh | 0.39272 | 0.39272 | 0.39272 | 0.0 | 3.92 Comm | 0.16297 | 0.16297 | 0.16297 | 0.0 | 1.63 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.00 Modify | 0.0014136 | 0.0014136 | 0.0014136 | 0.0 | 0.01 Other | | 0.6758 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27656 ave 27656 max 27656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27656 Ave neighs/atom = 238.414 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845496 -232.64295 -232.64295 43.144076 -54.914399 -5.0308418 189.37747 -232.64295 0 845500 -232.64344 -232.64344 -130.70386 -50.777628 -216.55976 -124.77418 -232.64344 0 845600 -232.64377 -232.64377 -0.24713377 -0.53009834 0.097334312 -0.30863728 -232.64377 0 845700 -232.64377 -232.64377 -0.23654613 -0.40658569 -0.19874617 -0.10430652 -232.64377 0 845800 -232.64377 -232.64377 -0.071971409 -0.081281609 0.12460734 -0.25923995 -232.64377 0 845900 -232.64377 -232.64377 -0.021567552 0.039159378 -0.097523884 -0.0063381511 -232.64377 0 846000 -232.64377 -232.64377 0.0047956465 0.0046357013 0.0062513686 0.0034998695 -232.64377 0 846100 -232.64377 -232.64377 -1.474213e-05 -5.3722238e-06 -2.6196543e-05 -1.2657624e-05 -232.64377 0 846200 -232.64377 -232.64377 -2.7979568e-06 1.4491707e-06 -3.115669e-06 -6.7273723e-06 -232.64377 0 846300 -232.64377 -232.64377 2.5245479e-09 -3.8606268e-09 1.8797579e-08 -7.3633082e-09 -232.64377 0 846377 -232.64377 -232.64377 -3.3303112e-10 2.3122215e-09 -9.7844296e-12 -3.3015304e-09 -232.64377 0 Loop time of 12.0484 on 1 procs for 881 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.642952804 -232.64377212 -232.64377212 Force two-norm initial, final = 0.441559 9.28103e-12 Force max component initial, final = 0.414715 7.22979e-12 Final line search alpha, max atom move = 1 7.22979e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.64 | 10.64 | 10.64 | 0.0 | 88.31 Neigh | 0.25883 | 0.25883 | 0.25883 | 0.0 | 2.15 Comm | 0.30804 | 0.30804 | 0.30804 | 0.0 | 2.56 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.018071 | 0.018071 | 0.018071 | 0.0 | 0.15 Other | | 0.8236 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27644 ave 27644 max 27644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27644 Ave neighs/atom = 238.31 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 : 846377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846377 -232.62101 -232.62101 25.245758 -29.330939 -1.8165283 106.88474 -232.62101 0 846400 -232.62125 -232.62125 6.1210097 14.779326 -7.3406692 10.924372 -232.62125 0 846500 -232.62128 -232.62128 -0.23942217 -0.35257808 -0.35018641 -0.015502033 -232.62128 0 846600 -232.62128 -232.62128 0.0030065651 0.023977286 0.13066405 -0.14562164 -232.62128 0 846651 -232.62128 -232.62128 -0.00092116787 0.037530513 0.00038180415 -0.040675821 -232.62128 0 Loop time of 3.77258 on 1 procs for 274 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.621007392 -232.621277999 -232.621277999 Force two-norm initial, final = 0.24837 0.000122846 Force max component initial, final = 0.234099 8.90874e-05 Final line search alpha, max atom move = 1 8.90874e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3735 | 3.3735 | 3.3735 | 0.0 | 89.42 Neigh | 0.09857 | 0.09857 | 0.09857 | 0.0 | 2.61 Comm | 0.093975 | 0.093975 | 0.093975 | 0.0 | 2.49 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.01 Other | | 0.2059 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27642 ave 27642 max 27642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27642 Ave neighs/atom = 238.293 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846651 -232.61622 -232.61622 7.3529515 -3.2611549 -0.26800206 25.588011 -232.61622 0 846700 -232.61625 -232.61625 -0.28684161 -0.13808159 -0.55602463 -0.16641863 -232.61625 0 846800 -232.61625 -232.61625 -1.5539991 -1.5450271 -0.30668759 -2.8102827 -232.61625 0 846900 -232.61625 -232.61625 0.072889483 0.099591111 0.1000765 0.019000843 -232.61625 0 847000 -232.61625 -232.61625 0.0003650148 0.0001264695 0.00043964647 0.00052892843 -232.61625 0 847042 -232.61625 -232.61625 6.0923711e-05 -0.0013516197 0.00082976397 0.00070462681 -232.61625 0 Loop time of 5.3446 on 1 procs for 391 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.616222813 -232.616248024 -232.616248024 Force two-norm initial, final = 0.058702 3.81262e-06 Force max component initial, final = 0.0560478 2.96065e-06 Final line search alpha, max atom move = 1 2.96065e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8376 | 4.8376 | 4.8376 | 0.0 | 90.51 Neigh | 0.11217 | 0.11217 | 0.11217 | 0.0 | 2.10 Comm | 0.14477 | 0.14477 | 0.14477 | 0.0 | 2.71 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.01 Other | | 0.2491 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27643 ave 27643 max 27643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27643 Ave neighs/atom = 238.302 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 : 847042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847042 -232.62864 -232.62864 -12.068991 19.133582 1.1910817 -56.531635 -232.62864 0 847100 -232.62872 -232.62872 -0.073287382 -3.8871054 -1.3422018 5.009445 -232.62872 0 847200 -232.62872 -232.62872 1.1204989 1.7639531 1.0165649 0.58097867 -232.62872 0 847300 -232.62872 -232.62872 -0.3405098 0.20525901 -0.22511198 -1.0016764 -232.62872 0 847400 -232.62872 -232.62872 0.055978706 0.18789184 -0.7571966 0.73724087 -232.62872 0 847500 -232.62873 -232.62873 -0.010148583 0.13458824 -0.13004153 -0.034992458 -232.62873 0 847600 -232.62873 -232.62873 -0.030805415 0.22121792 -0.2563151 -0.05731907 -232.62873 0 847700 -232.62873 -232.62873 -0.011564783 -0.038332151 -0.011170512 0.014808313 -232.62873 0 847800 -232.62873 -232.62873 -0.006254642 -0.0065525723 -0.0013143531 -0.010897 -232.62873 0 847900 -232.62873 -232.62873 -0.00042027042 -0.00060203487 -0.00030444571 -0.00035433066 -232.62873 0 848000 -232.62873 -232.62873 -6.5156121e-07 1.1406383e-08 -1.9833562e-07 -1.7677544e-06 -232.62873 0 848100 -232.62873 -232.62873 3.1742155e-10 7.3463283e-09 -1.6625367e-09 -4.731527e-09 -232.62873 0 848107 -232.62873 -232.62873 -4.4596081e-10 -8.2558156e-10 -8.0839125e-10 2.9609038e-10 -232.62873 0 Loop time of 14.6414 on 1 procs for 1065 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.628635746 -232.628725138 -232.628725138 Force two-norm initial, final = 0.13411 8.07467e-12 Force max component initial, final = 0.123829 1.80828e-12 Final line search alpha, max atom move = 1 1.80828e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.848 | 12.848 | 12.848 | 0.0 | 87.75 Neigh | 0.3982 | 0.3982 | 0.3982 | 0.0 | 2.72 Comm | 0.21801 | 0.21801 | 0.21801 | 0.0 | 1.49 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.0021336 | 0.0021336 | 0.0021336 | 0.0 | 0.01 Other | | 1.175 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27633 ave 27633 max 27633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27633 Ave neighs/atom = 238.216 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 : 848107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848107 -232.65817 -232.65817 -31.874987 38.548163 4.096759 -138.26988 -232.65817 0 848200 -232.65862 -232.65862 -2.4000381 -3.8364933 -4.431042 1.0674209 -232.65862 0 848300 -232.65863 -232.65863 -1.5412397 -1.4513289 -3.0277267 -0.14466347 -232.65863 0 848400 -232.65863 -232.65863 -0.23137559 -0.42178952 0.26906933 -0.54140657 -232.65863 0 848500 -232.65863 -232.65863 -0.060740035 -0.049273343 -0.042405619 -0.090541144 -232.65863 0 848600 -232.65863 -232.65863 0.015280435 0.034319113 -0.0030484169 0.014570609 -232.65863 0 848700 -232.65863 -232.65863 -0.00016726097 -4.2710969e-05 -0.00058641267 0.00012734074 -232.65863 0 848732 -232.65863 -232.65863 -0.0021768341 -0.0035621211 -0.0020806982 -0.00088768287 -232.65863 0 Loop time of 8.69479 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.658167566 -232.658627598 -232.658627598 Force two-norm initial, final = 0.321574 9.48469e-06 Force max component initial, final = 0.302859 7.8011e-06 Final line search alpha, max atom move = 1 7.8011e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5546 | 7.5546 | 7.5546 | 0.0 | 86.89 Neigh | 0.28097 | 0.28097 | 0.28097 | 0.0 | 3.23 Comm | 0.17222 | 0.17222 | 0.17222 | 0.0 | 1.98 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.021714 | 0.021714 | 0.021714 | 0.0 | 0.25 Other | | 0.665 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27649 ave 27649 max 27649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27649 Ave neighs/atom = 238.353 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 : 848732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848732 -232.7048 -232.7048 -49.51152 63.42973 4.6469365 -216.61123 -232.7048 0 848800 -232.70591 -232.70591 -9.4453531 -3.2615511 -22.651886 -2.4226222 -232.70591 0 848900 -232.70593 -232.70593 1.2194127 1.8782774 0.28114636 1.4988144 -232.70593 0 849000 -232.70593 -232.70593 -0.38786123 -0.062022034 -0.37617074 -0.72539092 -232.70593 0 849100 -232.70593 -232.70593 -0.18809118 -0.19317917 -0.0057134871 -0.36538087 -232.70593 0 849200 -232.70593 -232.70593 0.0027555113 -0.0012489258 0.00072604591 0.0087894137 -232.70593 0 849300 -232.70593 -232.70593 -0.0019350141 -0.0019019749 -0.0020452201 -0.0018578475 -232.70593 0 849400 -232.70593 -232.70593 0.00011420224 0.00049457499 2.2012694e-05 -0.00017398098 -232.70593 0 849500 -232.70593 -232.70593 8.8963262e-09 3.3308891e-07 2.7791339e-07 -5.8431332e-07 -232.70593 0 849559 -232.70593 -232.70593 7.1838092e-09 3.7310154e-08 -1.6835353e-08 1.0766265e-09 -232.70593 0 Loop time of 11.4646 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 = -232.704795718 -232.705929563 -232.705929563 Force two-norm initial, final = 0.505188 9.88961e-11 Force max component initial, final = 0.4744 8.16928e-11 Final line search alpha, max atom move = 1 8.16928e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.058 | 10.058 | 10.058 | 0.0 | 87.73 Neigh | 0.41244 | 0.41244 | 0.41244 | 0.0 | 3.60 Comm | 0.22927 | 0.22927 | 0.22927 | 0.0 | 2.00 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.001647 | 0.001647 | 0.001647 | 0.0 | 0.01 Other | | 0.7628 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 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 : 849559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849559 -232.76848 -232.76848 -68.331343 79.182006 8.2381255 -292.41416 -232.76848 0 849600 -232.77038 -232.77038 -2.9562445 -17.330147 0.12509228 8.336321 -232.77038 0 849700 -232.77052 -232.77052 -0.32222279 -0.25678171 -0.38954645 -0.3203402 -232.77052 0 849800 -232.77052 -232.77052 0.17117003 0.16363973 0.32681673 0.023053626 -232.77052 0 849900 -232.77052 -232.77052 0.074664082 -0.095725144 0.11503363 0.20468377 -232.77052 0 850000 -232.77052 -232.77052 -4.4604653e-05 0.00014796883 0.0001676516 -0.00044943438 -232.77052 0 850100 -232.77052 -232.77052 -4.5025011e-07 1.4429043e-06 1.3939827e-07 -2.9330529e-06 -232.77052 0 850200 -232.77052 -232.77052 -4.7641144e-09 1.9565774e-09 -1.1492868e-08 -4.7560529e-09 -232.77052 0 850299 -232.77052 -232.77052 4.7419498e-09 1.1442713e-09 2.3948603e-09 1.0686718e-08 -232.77052 0 Loop time of 10.4572 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 = -232.76847565 -232.770523859 -232.770523859 Force two-norm initial, final = 0.678084 2.61505e-11 Force max component initial, final = 0.640303 2.34018e-11 Final line search alpha, max atom move = 1 2.34018e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8351 | 8.8351 | 8.8351 | 0.0 | 84.49 Neigh | 0.54771 | 0.54771 | 0.54771 | 0.0 | 5.24 Comm | 0.34053 | 0.34053 | 0.34053 | 0.0 | 3.26 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0014589 | 0.0014589 | 0.0014589 | 0.0 | 0.01 Other | | 0.7321 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27670 ave 27670 max 27670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27670 Ave neighs/atom = 238.534 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850299 -232.84867 -232.84867 -90.235051 86.431326 10.615985 -367.75246 -232.84867 0 850300 -232.84887 -232.84887 49.088852 74.073441 47.610236 25.58288 -232.84887 0 850400 -232.85188 -232.85188 -0.67858135 -1.7841942 -0.7853767 0.53382686 -232.85188 0 850500 -232.85189 -232.85189 -0.63805709 0.53792598 -1.2119804 -1.2401169 -232.85189 0 850600 -232.85189 -232.85189 -0.15115168 0.029576515 -0.072654385 -0.41037717 -232.85189 0 850700 -232.85189 -232.85189 0.4214485 0.29754628 0.7485144 0.21828483 -232.85189 0 850800 -232.85189 -232.85189 -0.0066464929 -0.012223549 0.00343614 -0.01115207 -232.85189 0 850900 -232.85189 -232.85189 0.00014371464 -0.010785039 0.0097135325 0.0015026507 -232.85189 0 851000 -232.85189 -232.85189 0.0048224151 0.00016602742 0.009176154 0.0051250638 -232.85189 0 851100 -232.85189 -232.85189 -6.5735009e-09 -5.7961281e-08 9.3154877e-08 -5.4914099e-08 -232.85189 0 851199 -232.85189 -232.85189 6.8665255e-09 2.2843294e-08 -1.0589971e-09 -1.18472e-09 -232.85189 0 Loop time of 12.3711 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.848670186 -232.851893115 -232.851893115 Force two-norm initial, final = 0.8454 5.05087e-11 Force max component initial, final = 0.805076 4.99874e-11 Final line search alpha, max atom move = 1 4.99874e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.948 | 10.948 | 10.948 | 0.0 | 88.49 Neigh | 0.35732 | 0.35732 | 0.35732 | 0.0 | 2.89 Comm | 0.23646 | 0.23646 | 0.23646 | 0.0 | 1.91 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0017962 | 0.0017962 | 0.0017962 | 0.0 | 0.01 Other | | 0.8276 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27560 ave 27560 max 27560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27560 Ave neighs/atom = 237.586 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 : 851199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851199 -232.94448 -232.94448 -102.69061 99.659397 13.38412 -421.11536 -232.94448 0 851200 -232.94475 -232.94475 56.907135 85.066343 54.716047 30.939015 -232.94475 0 851300 -232.94888 -232.94888 1.1861025 -3.1098226 -0.7966423 7.4647723 -232.94888 0 851400 -232.94894 -232.94894 1.0467355 1.239192 -1.215973 3.1169875 -232.94894 0 851500 -232.94894 -232.94894 0.040177522 0.18171165 -0.13463687 0.07345779 -232.94894 0 851600 -232.94894 -232.94894 0.0038197419 0.0029227562 0.0038149218 0.0047215478 -232.94894 0 851700 -232.94894 -232.94894 5.619533e-06 -3.2126927e-06 -1.1609043e-06 2.1232196e-05 -232.94894 0 851800 -232.94894 -232.94894 1.7166955e-08 -2.1690835e-06 -2.7565728e-06 4.9771572e-06 -232.94894 0 851861 -232.94894 -232.94894 -2.265474e-07 -4.6778524e-07 -3.4562245e-08 -1.7729473e-07 -232.94894 0 Loop time of 9.61214 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 = -232.944481708 -232.948941358 -232.948941358 Force two-norm initial, final = 0.969327 1.1043e-09 Force max component initial, final = 0.921617 1.02325e-09 Final line search alpha, max atom move = 1 1.02325e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9539 | 7.9539 | 7.9539 | 0.0 | 82.75 Neigh | 0.68612 | 0.68612 | 0.68612 | 0.0 | 7.14 Comm | 0.24516 | 0.24516 | 0.24516 | 0.0 | 2.55 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.01 Other | | 0.7255 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27556 ave 27556 max 27556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27556 Ave neighs/atom = 237.552 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851861 -233.05437 -233.05437 -111.30087 108.44459 21.939169 -464.28638 -233.05437 0 851900 -233.05957 -233.05957 2.4001513 -29.394146 -0.73829248 37.332892 -233.05957 0 852000 -233.05994 -233.05994 -1.7964414 0.93305101 -0.19410398 -6.1282712 -233.05994 0 852100 -233.06 -233.06 -2.331783 -0.36533586 -4.7015677 -1.9284454 -233.06 0 852200 -233.06 -233.06 0.057556944 0.042519034 0.60904377 -0.47889197 -233.06 0 852300 -233.06 -233.06 -0.24604229 -0.22107362 -0.26013428 -0.25691895 -233.06 0 852400 -233.06 -233.06 -0.55622007 -0.48824058 -0.59780158 -0.58261806 -233.06 0 852500 -233.06 -233.06 -0.030032262 -0.044283089 -0.050684715 0.0048710166 -233.06 0 852600 -233.06 -233.06 0.010748002 -0.0041290972 0.041340754 -0.0049676519 -233.06 0 852700 -233.06 -233.06 -0.026286311 -0.048810909 -0.010873445 -0.01917458 -233.06 0 852800 -233.06 -233.06 0.020931442 0.045241617 0.030569051 -0.013016343 -233.06 0 852900 -233.06 -233.06 -0.003347289 0.024833703 -0.03712841 0.0022528396 -233.06 0 853000 -233.06 -233.06 6.4733335e-05 6.4823073e-05 2.6458233e-05 0.0001029187 -233.06 0 853100 -233.06 -233.06 4.2418412e-08 -2.1040066e-07 4.1799237e-07 -8.033647e-08 -233.06 0 853200 -233.06 -233.06 -2.4677163e-08 -1.198954e-07 1.8721594e-08 2.7142318e-08 -233.06 0 853300 -233.06 -233.06 -7.037604e-09 9.2031328e-09 -1.6911814e-08 -1.3404131e-08 -233.06 0 853400 -233.06 -233.06 6.1213821e-09 4.7733182e-09 6.1394974e-09 7.4513308e-09 -233.06 0 853439 -233.06 -233.06 -4.411179e-09 -5.0040602e-10 -7.7632463e-09 -4.9698846e-09 -233.06 0 Loop time of 22.2094 on 1 procs for 1578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.05437236 -233.060000891 -233.060000891 Force two-norm initial, final = 1.06934 2.05227e-11 Force max component initial, final = 1.01574 1.69789e-11 Final line search alpha, max atom move = 1 1.69789e-11 Iterations, force evaluations = 1578 3156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.102 | 19.102 | 19.102 | 0.0 | 86.01 Neigh | 0.94029 | 0.94029 | 0.94029 | 0.0 | 4.23 Comm | 0.77976 | 0.77976 | 0.77976 | 0.0 | 3.51 Output | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.00 Modify | 0.019464 | 0.019464 | 0.019464 | 0.0 | 0.09 Other | | 1.367 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27583 ave 27583 max 27583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27583 Ave neighs/atom = 237.784 Neighbor list builds = 174 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853439 -233.17573 -233.17573 -121.10152 109.04215 32.630997 -504.97769 -233.17573 0 853500 -233.18222 -233.18222 18.41469 20.944232 43.798701 -9.4988652 -233.18222 0 853600 -233.18249 -233.18249 0.41862006 -4.6088471 -0.60139416 6.4661014 -233.18249 0 853700 -233.18249 -233.18249 -0.36523383 -0.72105463 -0.71732566 0.34267878 -233.18249 0 853800 -233.18249 -233.18249 -0.20563853 -0.16834678 -0.12231696 -0.32625186 -233.18249 0 853900 -233.18249 -233.18249 0.061876466 0.11135598 0.01374147 0.060531948 -233.18249 0 854000 -233.18249 -233.18249 0.011991218 0.0033833992 0.021297244 0.011293011 -233.18249 0 Loop time of 8.10839 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.175726015 -233.182489992 -233.182489992 Force two-norm initial, final = 1.1596 7.72127e-05 Force max component initial, final = 1.10435 4.656e-05 Final line search alpha, max atom move = 1 4.656e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8512 | 6.8512 | 6.8512 | 0.0 | 84.49 Neigh | 0.54583 | 0.54583 | 0.54583 | 0.0 | 6.73 Comm | 0.21269 | 0.21269 | 0.21269 | 0.0 | 2.62 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.01 Other | | 0.4974 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854000 -233.30502 -233.30502 -126.86 97.300077 41.413684 -519.29375 -233.30502 0 854100 -233.31245 -233.31245 -2.8549177 -5.779219 -6.2635492 3.4780149 -233.31245 0 854200 -233.31246 -233.31246 0.39142994 0.6959011 0.60823227 -0.12984355 -233.31246 0 854300 -233.31246 -233.31246 0.48029988 0.29334428 1.5788117 -0.43125631 -233.31246 0 854400 -233.31246 -233.31246 -0.026701254 0.0092517666 -0.054100877 -0.035254651 -233.31246 0 854500 -233.31246 -233.31246 0.00028395585 0.00058315805 -0.001050246 0.0013189556 -233.31246 0 854600 -233.31246 -233.31246 -2.7139545e-05 0.00025145067 -0.00056944411 0.0002365748 -233.31246 0 854700 -233.31246 -233.31246 4.6800478e-07 -4.5765452e-06 -7.9317723e-06 1.3912332e-05 -233.31246 0 854800 -233.31246 -233.31246 -6.6857576e-11 -7.2398287e-10 -2.7324e-09 3.2558101e-09 -233.31246 0 854819 -233.31246 -233.31246 1.6047547e-09 -2.0380923e-09 9.732926e-10 5.8790638e-09 -233.31246 0 Loop time of 11.5611 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.305017245 -233.312460047 -233.312460047 Force two-norm initial, final = 1.18817 1.55088e-11 Force max component initial, final = 1.1352 1.28539e-11 Final line search alpha, max atom move = 1 1.28539e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.034 | 10.034 | 10.034 | 0.0 | 86.79 Neigh | 0.56584 | 0.56584 | 0.56584 | 0.0 | 4.89 Comm | 0.26334 | 0.26334 | 0.26334 | 0.0 | 2.28 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0016189 | 0.0016189 | 0.0016189 | 0.0 | 0.01 Other | | 0.6961 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27609 ave 27609 max 27609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27609 Ave neighs/atom = 238.009 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854819 -233.43689 -233.43689 -125.61072 81.650968 57.582571 -516.06571 -233.43689 0 854900 -233.44419 -233.44419 -9.0858791 -6.2847847 -31.968007 10.995155 -233.44419 0 855000 -233.44438 -233.44438 -0.61374877 5.7558001 -5.9097919 -1.6872545 -233.44438 0 855100 -233.4444 -233.4444 0.28490533 0.28203917 0.31000493 0.26267188 -233.4444 0 855200 -233.4444 -233.4444 0.051874331 0.084989949 0.00098650701 0.069646538 -233.4444 0 855300 -233.4444 -233.4444 0.028073492 0.02072985 0.059559056 0.0039315706 -233.4444 0 855400 -233.4444 -233.4444 0.00080146557 0.0031626068 0.0059647952 -0.0067230053 -233.4444 0 855500 -233.4444 -233.4444 -0.0103967 -0.01979049 -0.0074186806 -0.0039809288 -233.4444 0 855546 -233.4444 -233.4444 0.0062812206 0.0023951834 -0.0019593726 0.018407851 -233.4444 0 Loop time of 11.1054 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.436890245 -233.444398861 -233.444398861 Force two-norm initial, final = 1.1789 4.29562e-05 Force max component initial, final = 1.12769 4.02318e-05 Final line search alpha, max atom move = 1 4.02318e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9164 | 8.9164 | 8.9164 | 0.0 | 80.29 Neigh | 1.1656 | 1.1656 | 1.1656 | 0.0 | 10.50 Comm | 0.30954 | 0.30954 | 0.30954 | 0.0 | 2.79 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.021919 | 0.021919 | 0.021919 | 0.0 | 0.20 Other | | 0.6916 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27617 ave 27617 max 27617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27617 Ave neighs/atom = 238.078 Neighbor list builds = 226 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855546 -233.56432 -233.56432 -123.72761 48.758249 74.259135 -494.20022 -233.56432 0 855600 -233.57057 -233.57057 -42.888361 -32.441585 -28.815953 -67.407545 -233.57057 0 855700 -233.57115 -233.57115 -14.166845 -14.659713 -11.35522 -16.485602 -233.57115 0 855800 -233.57126 -233.57126 -1.6673202 -2.8720937 -2.2393484 0.10948145 -233.57126 0 855900 -233.57127 -233.57127 -0.31238543 -0.3596465 -0.13300204 -0.44450776 -233.57127 0 856000 -233.57127 -233.57127 0.013939047 0.26615833 0.025752284 -0.25009347 -233.57127 0 856100 -233.57127 -233.57127 -0.025054333 -0.08143181 0.028956812 -0.022688001 -233.57127 0 856200 -233.57127 -233.57127 0.0013427551 0.01900528 -0.017744341 0.002767326 -233.57127 0 856300 -233.57127 -233.57127 -8.7426655e-05 -0.00013848712 -8.9372552e-06 -0.00011485559 -233.57127 0 856400 -233.57127 -233.57127 -3.4328787e-10 -2.1607147e-08 2.4972123e-08 -4.39484e-09 -233.57127 0 856500 -233.57127 -233.57127 4.3494464e-09 1.7994048e-08 1.1954337e-08 -1.6900046e-08 -233.57127 0 856522 -233.57127 -233.57127 -3.9617297e-10 -1.3617957e-09 -1.4555731e-09 1.6288498e-09 -233.57127 0 Loop time of 14.5834 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.56432323 -233.571268181 -233.571268181 Force two-norm initial, final = 1.1259 7.42645e-12 Force max component initial, final = 1.0795 3.55868e-12 Final line search alpha, max atom move = 1 3.55868e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.996 | 11.996 | 11.996 | 0.0 | 82.26 Neigh | 1.3505 | 1.3505 | 1.3505 | 0.0 | 9.26 Comm | 0.34955 | 0.34955 | 0.34955 | 0.0 | 2.40 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.0020032 | 0.0020032 | 0.0020032 | 0.0 | 0.01 Other | | 0.8853 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27606 ave 27606 max 27606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27606 Ave neighs/atom = 237.983 Neighbor list builds = 259 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 : 856522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856522 -233.67932 -233.67932 -110.23019 10.051486 95.54069 -436.28275 -233.67932 0 856600 -233.68474 -233.68474 -4.2261736 3.6931725 -16.352286 -0.019407613 -233.68474 0 856700 -233.68486 -233.68486 0.30482845 0.24818452 0.19001941 0.4762814 -233.68486 0 856800 -233.68486 -233.68486 -0.33862672 -0.35272626 -0.31314541 -0.35000848 -233.68486 0 856900 -233.68486 -233.68486 0.23879121 0.40550199 0.04722656 0.26364507 -233.68486 0 857000 -233.68486 -233.68486 0.060134297 0.050143664 0.070351827 0.059907399 -233.68486 0 857100 -233.68486 -233.68486 0.15054394 0.40321036 -0.063360568 0.11178203 -233.68486 0 857200 -233.68486 -233.68486 0.15593931 0.032400266 0.20963856 0.2257791 -233.68486 0 857300 -233.68486 -233.68486 -0.037082587 -0.022216815 -0.035577958 -0.053452988 -233.68486 0 857400 -233.68486 -233.68486 0.0010156654 0.0045889393 0.0018236274 -0.0033655704 -233.68486 0 857500 -233.68486 -233.68486 1.6743412e-06 -5.4760076e-06 1.661207e-06 8.8378242e-06 -233.68486 0 857600 -233.68486 -233.68486 5.9745918e-07 6.4573692e-07 5.7947641e-07 5.6716421e-07 -233.68486 0 857699 -233.68486 -233.68486 1.3647551e-09 1.5680846e-09 4.5575807e-09 -2.0313999e-09 -233.68486 0 Loop time of 16.5862 on 1 procs for 1177 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.679319874 -233.684863071 -233.684863071 Force two-norm initial, final = 1.00165 1.16222e-11 Force max component initial, final = 0.952654 9.94786e-12 Final line search alpha, max atom move = 1 9.94786e-12 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.132 | 14.132 | 14.132 | 0.0 | 85.20 Neigh | 0.82586 | 0.82586 | 0.82586 | 0.0 | 4.98 Comm | 0.45678 | 0.45678 | 0.45678 | 0.0 | 2.75 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0024176 | 0.0024176 | 0.0024176 | 0.0 | 0.01 Other | | 1.169 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27607 ave 27607 max 27607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27607 Ave neighs/atom = 237.991 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857699 -233.77343 -233.77343 -87.798512 -33.91775 119.7092 -349.18698 -233.77343 0 857700 -233.77363 -233.77363 54.072335 42.083346 84.291044 35.842615 -233.77363 0 857800 -233.77704 -233.77704 -4.2888461 1.7009532 -10.928124 -3.6393675 -233.77704 0 857900 -233.77708 -233.77708 1.4030159 1.4858929 1.3069085 1.4162463 -233.77708 0 858000 -233.77708 -233.77708 0.43241898 0.67764319 0.091109765 0.52850399 -233.77708 0 858100 -233.77708 -233.77708 0.081734616 -0.0038236258 0.14897277 0.1000547 -233.77708 0 858200 -233.77708 -233.77708 0.0021742347 0.001385514 0.0035682123 0.0015689779 -233.77708 0 858300 -233.77708 -233.77708 0.0010724535 0.00095787378 0.0016545849 0.0006049017 -233.77708 0 858400 -233.77708 -233.77708 1.6818919e-05 1.4541747e-05 1.9952039e-05 1.596297e-05 -233.77708 0 858500 -233.77708 -233.77708 7.5103769e-09 6.7035769e-09 9.3210127e-09 6.5065412e-09 -233.77708 0 858527 -233.77708 -233.77708 -6.2795408e-09 -2.2190814e-09 -4.8727665e-09 -1.1746775e-08 -233.77708 0 Loop time of 11.8402 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.773428041 -233.777081319 -233.777081319 Force two-norm initial, final = 0.83011 3.1997e-11 Force max component initial, final = 0.762244 2.56468e-11 Final line search alpha, max atom move = 1 2.56468e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.237 | 10.237 | 10.237 | 0.0 | 86.46 Neigh | 0.69872 | 0.69872 | 0.69872 | 0.0 | 5.90 Comm | 0.2089 | 0.2089 | 0.2089 | 0.0 | 1.76 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.00172 | 0.00172 | 0.00172 | 0.0 | 0.01 Other | | 0.6939 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27611 ave 27611 max 27611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27611 Ave neighs/atom = 238.026 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 : 858527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858527 -233.83982 -233.83982 -62.254695 -86.382897 143.66567 -244.04685 -233.83982 0 858600 -233.8416 -233.8416 -23.00288 5.3158461 -50.892712 -23.431772 -233.8416 0 858700 -233.84166 -233.84166 1.0169862 4.6198576 -2.0658807 0.4969817 -233.84166 0 858800 -233.84167 -233.84167 1.1483801 0.98400863 0.51955024 1.9415814 -233.84167 0 858900 -233.84167 -233.84167 -0.04699595 0.018411927 0.035003557 -0.19440333 -233.84167 0 859000 -233.84167 -233.84167 -0.030368441 0.044764647 -0.19149938 0.055629414 -233.84167 0 859100 -233.84167 -233.84167 -0.0049114053 -0.0085739412 -0.010187543 0.0040272687 -233.84167 0 859200 -233.84167 -233.84167 -0.0018931458 -0.0016051921 -0.004550697 0.00047645163 -233.84167 0 859285 -233.84167 -233.84167 5.7943296e-06 1.8218896e-06 9.8140686e-06 5.7470304e-06 -233.84167 0 Loop time of 10.7388 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.839824298 -233.841667279 -233.841667279 Force two-norm initial, final = 0.659259 3.00464e-08 Force max component initial, final = 0.532611 2.14098e-08 Final line search alpha, max atom move = 1 2.14098e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2712 | 9.2712 | 9.2712 | 0.0 | 86.33 Neigh | 0.54276 | 0.54276 | 0.54276 | 0.0 | 5.05 Comm | 0.27699 | 0.27699 | 0.27699 | 0.0 | 2.58 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0015526 | 0.0015526 | 0.0015526 | 0.0 | 0.01 Other | | 0.6461 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27615 ave 27615 max 27615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27615 Ave neighs/atom = 238.06 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859285 -233.87508 -233.87508 -32.849142 -132.87186 161.95337 -127.62894 -233.87508 0 859300 -233.87558 -233.87558 -5.5394615 -3.7789486 -7.2874644 -5.5519716 -233.87558 0 859400 -233.87567 -233.87567 -0.16265981 0.1836261 -0.072303855 -0.59930168 -233.87567 0 859500 -233.87567 -233.87567 0.018405906 0.06816893 0.15079825 -0.16374946 -233.87567 0 859600 -233.87567 -233.87567 -0.032351217 -0.10365905 0.0065353525 7.0046279e-05 -233.87567 0 859700 -233.87567 -233.87567 0.026131332 0.00846077 0.026849076 0.043084151 -233.87567 0 859800 -233.87567 -233.87567 -0.00012026424 -0.00021629265 -0.00077811177 0.0006336117 -233.87567 0 859890 -233.87567 -233.87567 9.9553359e-05 0.00010336524 -3.004277e-05 0.0002253376 -233.87567 0 Loop time of 8.37806 on 1 procs for 605 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 = -233.875075692 -233.875671786 -233.875671786 Force two-norm initial, final = 0.539875 5.47077e-07 Force max component initial, final = 0.353392 4.91736e-07 Final line search alpha, max atom move = 1 4.91736e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.397 | 7.397 | 7.397 | 0.0 | 88.29 Neigh | 0.19973 | 0.19973 | 0.19973 | 0.0 | 2.38 Comm | 0.29679 | 0.29679 | 0.29679 | 0.0 | 3.54 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.058381 | 0.058381 | 0.058381 | 0.0 | 0.70 Other | | 0.426 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27636 ave 27636 max 27636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27636 Ave neighs/atom = 238.241 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859890 -233.87999 -233.87999 -4.6430924 -168.95879 170.61149 -15.581975 -233.87999 0 859900 -233.88012 -233.88012 -9.8933172 -3.2576711 -6.5970898 -19.825191 -233.88012 0 860000 -233.88013 -233.88013 0.49517008 1.7483091 0.82945345 -1.0922523 -233.88013 0 860100 -233.88013 -233.88013 -0.30140717 0.36041734 -0.13398042 -1.1306584 -233.88013 0 860200 -233.88013 -233.88013 0.024117421 0.024139176 0.020631344 0.027581741 -233.88013 0 860300 -233.88013 -233.88013 -0.010752648 -0.0077428738 -0.010303365 -0.014211706 -233.88013 0 860400 -233.88013 -233.88013 -1.2609777e-05 -5.8878252e-05 6.7868788e-05 -4.6819867e-05 -233.88013 0 860500 -233.88013 -233.88013 8.546574e-06 3.1329321e-06 2.3567732e-05 -1.0609426e-06 -233.88013 0 860600 -233.88013 -233.88013 -3.0192532e-07 -3.1363248e-07 -2.880415e-07 -3.0410199e-07 -233.88013 0 860700 -233.88013 -233.88013 -2.7237133e-08 -1.2267437e-08 -4.6439719e-08 -2.3004242e-08 -233.88013 0 860800 -233.88013 -233.88013 1.9524646e-09 6.7761283e-09 -2.078581e-09 1.1598466e-09 -233.88013 0 860832 -233.88013 -233.88013 1.2584057e-09 1.1442871e-09 2.2265352e-09 4.043947e-10 -233.88013 0 Loop time of 12.6484 on 1 procs for 942 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.879985423 -233.880131195 -233.880131195 Force two-norm initial, final = 0.525319 5.84899e-12 Force max component initial, final = 0.372255 4.85651e-12 Final line search alpha, max atom move = 1 4.85651e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.241 | 11.241 | 11.241 | 0.0 | 88.87 Neigh | 0.094398 | 0.094398 | 0.094398 | 0.0 | 0.75 Comm | 0.35021 | 0.35021 | 0.35021 | 0.0 | 2.77 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0019977 | 0.0019977 | 0.0019977 | 0.0 | 0.02 Other | | 0.9605 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27612 ave 27612 max 27612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27612 Ave neighs/atom = 238.034 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860832 -233.85971 -233.85971 20.158278 -191.79898 173.56891 78.704905 -233.85971 0 860900 -233.86003 -233.86003 -0.53649763 -1.2352706 -0.29863738 -0.075584901 -233.86003 0 861000 -233.86003 -233.86003 -0.38597408 -0.97148072 -0.31057544 0.12413393 -233.86003 0 861100 -233.86003 -233.86003 -0.84684529 -0.78230886 -0.56124672 -1.1969803 -233.86003 0 861200 -233.86003 -233.86003 -0.12190542 0.076596484 -0.40367661 -0.038636142 -233.86003 0 861300 -233.86003 -233.86003 0.031579663 0.017881154 0.058948291 0.017909544 -233.86003 0 861400 -233.86003 -233.86003 0.031883301 -0.087508064 0.093932452 0.089225515 -233.86003 0 861435 -233.86003 -233.86003 -0.0085857121 -0.0066110545 -0.011454286 -0.0076917956 -233.86003 0 Loop time of 8.24059 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.85970615 -233.860029841 -233.860029841 Force two-norm initial, final = 0.591588 5.40281e-05 Force max component initial, final = 0.418479 2.49854e-05 Final line search alpha, max atom move = 1 2.49854e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2328 | 7.2328 | 7.2328 | 0.0 | 87.77 Neigh | 0.20351 | 0.20351 | 0.20351 | 0.0 | 2.47 Comm | 0.17775 | 0.17775 | 0.17775 | 0.0 | 2.16 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 0.01 Other | | 0.6251 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27619 ave 27619 max 27619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27619 Ave neighs/atom = 238.095 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 : 861435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861435 -233.822 -233.822 39.730428 -198.1889 169.84891 147.53128 -233.822 0 861500 -233.82273 -233.82273 -0.20306928 0.62853044 -0.62307847 -0.61465981 -233.82273 0 861600 -233.82275 -233.82275 -0.095777189 -0.40775636 0.95208656 -0.83166177 -233.82275 0 861700 -233.82275 -233.82275 -0.012455528 -0.0087095453 -0.031901986 0.0032449468 -233.82275 0 861800 -233.82275 -233.82275 0.0036467567 0.0096501894 0.010335091 -0.009045011 -233.82275 0 861900 -233.82275 -233.82275 1.7953132e-07 5.3097357e-06 -3.363997e-06 -1.4071447e-06 -233.82275 0 862000 -233.82275 -233.82275 -1.3978544e-07 -1.3748481e-07 -1.1570457e-07 -1.6616696e-07 -233.82275 0 862034 -233.82275 -233.82275 -3.1342225e-08 -2.3460065e-08 -3.2780715e-08 -3.7785896e-08 -233.82275 0 Loop time of 8.43638 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.822001462 -233.82274583 -233.82274583 Force two-norm initial, final = 0.658932 1.24109e-10 Force max component initial, final = 0.432442 8.24415e-11 Final line search alpha, max atom move = 1 8.24415e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3946 | 7.3946 | 7.3946 | 0.0 | 87.65 Neigh | 0.36539 | 0.36539 | 0.36539 | 0.0 | 4.33 Comm | 0.29439 | 0.29439 | 0.29439 | 0.0 | 3.49 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.01 Other | | 0.3806 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27780 ave 27780 max 27780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27780 Ave neighs/atom = 239.483 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862034 -233.77526 -233.77526 46.987833 -196.41889 154.85027 182.53212 -233.77526 0 862100 -233.77627 -233.77627 6.2069067 7.3814777 9.3057756 1.9334667 -233.77627 0 862200 -233.7763 -233.7763 -2.3161161 -4.5588257 -1.0980351 -1.2914875 -233.7763 0 862300 -233.7763 -233.7763 0.090591156 0.39573689 0.086740997 -0.21070442 -233.7763 0 862400 -233.7763 -233.7763 -0.018658831 -0.014636005 -0.013469547 -0.027870939 -233.7763 0 862500 -233.7763 -233.7763 -6.8327067e-05 -8.4672109e-05 -3.4014404e-05 -8.6294689e-05 -233.7763 0 862600 -233.7763 -233.7763 -1.4988856e-07 -6.9005904e-08 -8.8128652e-08 -2.9253112e-07 -233.7763 0 862700 -233.7763 -233.7763 3.247846e-08 1.688288e-08 5.5259186e-08 2.5293314e-08 -233.7763 0 862752 -233.7763 -233.7763 2.4921567e-09 1.3416617e-09 3.7003261e-11 6.097805e-09 -233.7763 0 Loop time of 10.0943 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.775260154 -233.776301029 -233.776301029 Force two-norm initial, final = 0.682681 1.44511e-11 Force max component initial, final = 0.42862 1.33052e-11 Final line search alpha, max atom move = 1 1.33052e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8844 | 8.8844 | 8.8844 | 0.0 | 88.01 Neigh | 0.40547 | 0.40547 | 0.40547 | 0.0 | 4.02 Comm | 0.25681 | 0.25681 | 0.25681 | 0.0 | 2.54 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0014367 | 0.0014367 | 0.0014367 | 0.0 | 0.01 Other | | 0.5459 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27802 ave 27802 max 27802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27802 Ave neighs/atom = 239.672 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 : 862752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862752 -233.72692 -233.72692 47.546001 -178.44233 131.70472 189.37561 -233.72692 0 862800 -233.72796 -233.72796 -2.0785471 -6.014923 -1.7344626 1.5137442 -233.72796 0 862900 -233.72799 -233.72799 -0.13951931 0.062419589 3.2834843 -3.7644618 -233.72799 0 863000 -233.728 -233.728 0.38648029 0.4019436 0.50367837 0.25381889 -233.728 0 863100 -233.728 -233.728 0.019503568 -0.0032131726 0.043779906 0.017943971 -233.728 0 863200 -233.728 -233.728 -0.006129369 -0.011885417 0.0076063754 -0.014109066 -233.728 0 863277 -233.728 -233.728 -0.00093820956 -0.0032432613 0.0028687907 -0.0024401581 -233.728 0 Loop time of 7.32996 on 1 procs for 525 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.726918643 -233.727995164 -233.727995164 Force two-norm initial, final = 0.64447 1.90791e-05 Force max component initial, final = 0.413297 7.08098e-06 Final line search alpha, max atom move = 1 7.08098e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4068 | 6.4068 | 6.4068 | 0.0 | 87.41 Neigh | 0.27222 | 0.27222 | 0.27222 | 0.0 | 3.71 Comm | 0.23251 | 0.23251 | 0.23251 | 0.0 | 3.17 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.01 Other | | 0.4172 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27814 ave 27814 max 27814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27814 Ave neighs/atom = 239.776 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 : 863277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863277 -233.68282 -233.68282 41.915384 -149.7885 106.83991 168.69473 -233.68282 0 863300 -233.68362 -233.68362 2.3526465 11.579809 6.0831497 -10.605019 -233.68362 0 863400 -233.68369 -233.68369 -0.1206744 0.18239867 0.15325425 -0.69767613 -233.68369 0 863500 -233.68369 -233.68369 -0.17534356 -0.85947783 0.084811358 0.2486358 -233.68369 0 863600 -233.68369 -233.68369 0.44932721 0.62883172 0.50282214 0.21632777 -233.68369 0 863700 -233.6837 -233.6837 -0.35383567 -0.10409894 -0.55207017 -0.40533791 -233.6837 0 863800 -233.6837 -233.6837 -0.009232626 0.15864076 -0.12220099 -0.064137653 -233.6837 0 863900 -233.6837 -233.6837 -0.0016748862 0.016162818 -0.039614511 0.018427035 -233.6837 0 863932 -233.6837 -233.6837 -0.0079019959 -0.01816695 -0.0021493051 -0.0033897326 -233.6837 0 Loop time of 9.24912 on 1 procs for 655 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 = -233.682822107 -233.683695243 -233.683695243 Force two-norm initial, final = 0.552639 5.11237e-05 Force max component initial, final = 0.368205 3.96656e-05 Final line search alpha, max atom move = 1 3.96656e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0939 | 8.0939 | 8.0939 | 0.0 | 87.51 Neigh | 0.35296 | 0.35296 | 0.35296 | 0.0 | 3.82 Comm | 0.17885 | 0.17885 | 0.17885 | 0.0 | 1.93 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.01 Other | | 0.6218 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27806 ave 27806 max 27806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27806 Ave neighs/atom = 239.707 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 : 863932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863932 -233.64732 -233.64732 34.89602 -113.76625 79.62234 138.83197 -233.64732 0 864000 -233.64787 -233.64787 -3.0565912 -3.1885723 -3.4844998 -2.4967013 -233.64787 0 864100 -233.64789 -233.64789 0.22569738 0.17645594 0.10219073 0.39844547 -233.64789 0 864200 -233.64789 -233.64789 -0.018482821 0.039194477 -0.051609159 -0.043033782 -233.64789 0 864300 -233.64789 -233.64789 0.0039765991 0.060084162 -0.047393264 -0.00076110063 -233.64789 0 864400 -233.64789 -233.64789 -6.2485043e-05 0.0032664112 -0.0017733344 -0.001680532 -233.64789 0 864500 -233.64789 -233.64789 -5.2537229e-07 -4.4643874e-07 1.5996252e-06 -2.7293033e-06 -233.64789 0 864600 -233.64789 -233.64789 -2.9540184e-08 3.2549711e-08 -7.0984094e-08 -5.018617e-08 -233.64789 0 864649 -233.64789 -233.64789 -8.651389e-09 1.8503907e-08 1.7905274e-08 -6.2363348e-08 -233.64789 0 Loop time of 10.1236 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 = -233.647319348 -233.647888577 -233.647888577 Force two-norm initial, final = 0.43515 1.47776e-10 Force max component initial, final = 0.303057 1.36125e-10 Final line search alpha, max atom move = 1 1.36125e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5744 | 8.5744 | 8.5744 | 0.0 | 84.70 Neigh | 0.49003 | 0.49003 | 0.49003 | 0.0 | 4.84 Comm | 0.32281 | 0.32281 | 0.32281 | 0.0 | 3.19 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0014277 | 0.0014277 | 0.0014277 | 0.0 | 0.01 Other | | 0.7346 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27829 ave 27829 max 27829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27829 Ave neighs/atom = 239.905 Neighbor list builds = 89 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 : 864649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864649 -233.62328 -233.62328 24.731474 -72.550087 54.022814 92.721694 -233.62328 0 864700 -233.62353 -233.62353 1.9909473 1.3482392 1.7418015 2.8828013 -233.62353 0 864800 -233.62354 -233.62354 3.2084815 5.585701 2.209763 1.8299804 -233.62354 0 864900 -233.62354 -233.62354 0.028133434 0.043343519 0.04256109 -0.0015043054 -233.62354 0 865000 -233.62354 -233.62354 0.011721344 0.011628415 0.013508346 0.010027269 -233.62354 0 865100 -233.62354 -233.62354 1.2514453e-05 2.2519211e-05 8.5356415e-05 -7.0332267e-05 -233.62354 0 865200 -233.62354 -233.62354 6.7646586e-06 6.0880138e-05 2.1991671e-05 -6.2577833e-05 -233.62354 0 865300 -233.62354 -233.62354 2.4239199e-06 7.7019164e-07 -7.9299183e-07 7.2945599e-06 -233.62354 0 865400 -233.62354 -233.62354 4.8902512e-08 -2.5329076e-08 7.3471369e-08 9.8565243e-08 -233.62354 0 865500 -233.62354 -233.62354 -9.0426188e-11 2.0130999e-09 -3.724706e-09 1.4403276e-09 -233.62354 0 865518 -233.62354 -233.62354 -5.8100239e-10 1.1950514e-09 -2.988166e-09 5.0107409e-11 -233.62354 0 Loop time of 11.9609 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.623279044 -233.623540661 -233.623540661 Force two-norm initial, final = 0.287363 1.1367e-11 Force max component initial, final = 0.202421 6.52344e-12 Final line search alpha, max atom move = 1 6.52344e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.704 | 10.704 | 10.704 | 0.0 | 89.49 Neigh | 0.22132 | 0.22132 | 0.22132 | 0.0 | 1.85 Comm | 0.25865 | 0.25865 | 0.25865 | 0.0 | 2.16 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.018078 | 0.018078 | 0.018078 | 0.0 | 0.15 Other | | 0.7581 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27843 ave 27843 max 27843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27843 Ave neighs/atom = 240.026 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 : 865518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865518 -233.61259 -233.61259 13.207964 -30.387513 24.978994 45.032412 -233.61259 0 865600 -233.61266 -233.61266 -0.23451556 -0.34621683 -0.21511219 -0.14221768 -233.61266 0 865700 -233.61266 -233.61266 -0.066931355 -0.0040777962 0.014517267 -0.21123354 -233.61266 0 865800 -233.61266 -233.61266 -0.078695375 -0.044185914 -0.078208799 -0.11369141 -233.61266 0 865900 -233.61266 -233.61266 -0.0070871253 -0.2213188 -0.09523623 0.29529365 -233.61266 0 865980 -233.61266 -233.61266 0.0016654749 0.0012914589 0.00074300504 0.0029619606 -233.61266 0 Loop time of 6.39645 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.612594143 -233.612656787 -233.612656787 Force two-norm initial, final = 0.132814 1.16513e-05 Force max component initial, final = 0.0983164 6.46657e-06 Final line search alpha, max atom move = 1 6.46657e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.647 | 5.647 | 5.647 | 0.0 | 88.28 Neigh | 0.11761 | 0.11761 | 0.11761 | 0.0 | 1.84 Comm | 0.16182 | 0.16182 | 0.16182 | 0.0 | 2.53 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.01 Other | | 0.4689 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27865 ave 27865 max 27865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27865 Ave neighs/atom = 240.216 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 : 865980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865980 -233.61603 -233.61603 0.020291837 15.684741 -6.4529104 -9.1709551 -233.61603 0 866000 -233.61604 -233.61604 -1.7861081 0.7668208 -3.2792466 -2.8458984 -233.61604 0 866100 -233.61604 -233.61604 -0.066963955 -0.33527736 -0.61293804 0.74732353 -233.61604 0 866200 -233.61604 -233.61604 -0.18224494 -0.22521142 -0.30861168 -0.012911713 -233.61604 0 866300 -233.61604 -233.61604 0.018461033 0.0074727059 0.018672136 0.029238259 -233.61604 0 866400 -233.61604 -233.61604 -0.00017082088 1.8533205e-05 0.001078331 -0.0016093269 -233.61604 0 866500 -233.61604 -233.61604 -2.8975018e-10 -7.8880613e-09 2.7002398e-08 -1.9983588e-08 -233.61604 0 866600 -233.61604 -233.61604 -4.4760116e-09 -2.4214454e-08 9.431927e-09 1.354492e-09 -233.61604 0 866601 -233.61604 -233.61604 -2.210958e-09 -1.0618238e-09 -3.7252031e-09 -1.8458471e-09 -233.61604 0 Loop time of 8.47831 on 1 procs for 621 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 = -233.616033897 -233.616042978 -233.616042978 Force two-norm initial, final = 0.0432527 1.19105e-11 Force max component initial, final = 0.0342447 8.13336e-12 Final line search alpha, max atom move = 1 8.13336e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6071 | 7.6071 | 7.6071 | 0.0 | 89.72 Neigh | 0.044555 | 0.044555 | 0.044555 | 0.0 | 0.53 Comm | 0.19318 | 0.19318 | 0.19318 | 0.0 | 2.28 Output | 0.020752 | 0.020752 | 0.020752 | 0.0 | 0.24 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.01 Other | | 0.6115 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 866601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866601 -233.63341 -233.63341 -18.904803 51.435538 -37.137105 -71.012841 -233.63341 0 866700 -233.63354 -233.63354 0.20828378 -0.82169049 2.3090486 -0.86250678 -233.63354 0 866800 -233.63354 -233.63354 0.98427369 -0.27548771 2.3670489 0.86125986 -233.63354 0 866900 -233.63355 -233.63355 -0.12502828 0.056508156 -0.2647229 -0.16687011 -233.63355 0 867000 -233.63355 -233.63355 0.010866992 -0.0070418256 0.025286182 0.014356618 -233.63355 0 867100 -233.63355 -233.63355 0.034095748 0.099215177 0.022273389 -0.019201321 -233.63355 0 867200 -233.63355 -233.63355 0.0024740764 0.0024249201 0.007939392 -0.0029420829 -233.63355 0 867228 -233.63355 -233.63355 0.0093722441 0.02963952 0.0048477081 -0.0063704957 -233.63355 0 Loop time of 8.74104 on 1 procs for 627 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 = -233.633405124 -233.633548349 -233.633548349 Force two-norm initial, final = 0.211023 7.44473e-05 Force max component initial, final = 0.155043 6.47043e-05 Final line search alpha, max atom move = 1 6.47043e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7932 | 7.7932 | 7.7932 | 0.0 | 89.16 Neigh | 0.15502 | 0.15502 | 0.15502 | 0.0 | 1.77 Comm | 0.24392 | 0.24392 | 0.24392 | 0.0 | 2.79 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.01 Other | | 0.5474 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 867228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867228 -233.66332 -233.66332 -31.659365 89.67297 -64.964334 -119.68673 -233.66332 0 867300 -233.66372 -233.66372 0.60494527 1.5513962 -1.7145595 1.977999 -233.66372 0 867400 -233.66372 -233.66372 0.35781983 0.56149461 0.51494843 -0.0029835476 -233.66372 0 867500 -233.66372 -233.66372 0.21649444 0.39247589 -0.13098301 0.38799042 -233.66372 0 867600 -233.66372 -233.66372 -0.081915853 -0.140829 -0.025801374 -0.079117184 -233.66372 0 867700 -233.66372 -233.66372 0.0017405612 0.001693817 0.0027198456 0.00080802095 -233.66372 0 867800 -233.66372 -233.66372 0.00010842375 0.00011816812 0.00019511178 1.1991356e-05 -233.66372 0 867887 -233.66372 -233.66372 -2.0890141e-06 -4.6786592e-06 -2.8467372e-06 1.2583543e-06 -233.66372 0 Loop time of 9.64586 on 1 procs for 659 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 = -233.663317797 -233.663720868 -233.663720868 Force two-norm initial, final = 0.361195 1.90621e-08 Force max component initial, final = 0.2613 1.02123e-08 Final line search alpha, max atom move = 1 1.02123e-08 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.555 | 8.555 | 8.555 | 0.0 | 88.69 Neigh | 0.26973 | 0.26973 | 0.26973 | 0.0 | 2.80 Comm | 0.21398 | 0.21398 | 0.21398 | 0.0 | 2.22 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.01 Other | | 0.6056 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27855 ave 27855 max 27855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27855 Ave neighs/atom = 240.129 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 : 867887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867887 -233.70335 -233.70335 -40.720781 122.01416 -89.833783 -154.34272 -233.70335 0 867900 -233.70392 -233.70392 -4.4640754 -7.0697866 -7.4528273 1.1303879 -233.70392 0 868000 -233.70406 -233.70406 0.4571783 -0.19107855 0.62288981 0.93972363 -233.70406 0 868100 -233.70406 -233.70406 0.37980042 0.12401677 0.17955276 0.83583172 -233.70406 0 868200 -233.70406 -233.70406 0.32732991 1.0864205 -0.23042655 0.12599581 -233.70406 0 868300 -233.70406 -233.70406 0.12503544 0.17752495 0.11073505 0.086846326 -233.70406 0 868400 -233.70406 -233.70406 0.00087180198 0.0043898328 0.0011987926 -0.0029732195 -233.70406 0 868500 -233.70406 -233.70406 4.3674218e-07 1.0353608e-06 1.5078653e-06 -1.2329995e-06 -233.70406 0 868600 -233.70406 -233.70406 -2.9160167e-08 2.1558229e-09 1.0426567e-08 -1.0006289e-07 -233.70406 0 868700 -233.70406 -233.70406 -1.2643372e-09 -1.9559237e-09 -1.4967954e-09 -3.4029258e-10 -233.70406 0 868736 -233.70406 -233.70406 -1.215676e-09 -1.7890085e-09 -9.9948663e-10 -8.5853297e-10 -233.70406 0 Loop time of 11.6763 on 1 procs for 849 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 = -233.703350772 -233.70406315 -233.70406315 Force two-norm initial, final = 0.47913 5.74019e-12 Force max component initial, final = 0.336934 3.9043e-12 Final line search alpha, max atom move = 1 3.9043e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.247 | 10.247 | 10.247 | 0.0 | 87.76 Neigh | 0.32342 | 0.32342 | 0.32342 | 0.0 | 2.77 Comm | 0.35317 | 0.35317 | 0.35317 | 0.0 | 3.02 Output | 0.020723 | 0.020723 | 0.020723 | 0.0 | 0.18 Modify | 0.022148 | 0.022148 | 0.022148 | 0.0 | 0.19 Other | | 0.7098 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27881 ave 27881 max 27881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27881 Ave neighs/atom = 240.353 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 : 868736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868736 -233.74993 -233.74993 -46.754122 152.61425 -114.58378 -178.29284 -233.74993 0 868800 -233.75088 -233.75088 -0.52127109 1.1153773 -0.77794799 -1.9012426 -233.75088 0 868900 -233.7509 -233.7509 -1.409798 -1.3676393 -1.8211494 -1.0406053 -233.7509 0 869000 -233.7509 -233.7509 -0.70261865 -0.59337114 -0.91935798 -0.59512682 -233.7509 0 869100 -233.75091 -233.75091 1.3934587 1.7777977 1.7421757 0.66040256 -233.75091 0 869200 -233.75091 -233.75091 -0.12344013 -0.17106619 -0.13272945 -0.066524759 -233.75091 0 869300 -233.75091 -233.75091 0.010285185 -0.023141616 0.034162334 0.019834836 -233.75091 0 869400 -233.75091 -233.75091 0.00084266372 0.0011125796 0.0015080042 -9.2592675e-05 -233.75091 0 869500 -233.75091 -233.75091 -0.00030746515 -0.00030683118 -0.00018151906 -0.00043404521 -233.75091 0 869600 -233.75091 -233.75091 -1.7778971e-08 -7.5273465e-08 1.3973967e-07 -1.1780311e-07 -233.75091 0 869700 -233.75091 -233.75091 -2.3601383e-09 -2.4010043e-09 -3.7255624e-10 -4.3068544e-09 -233.75091 0 869729 -233.75091 -233.75091 1.9368551e-09 2.2584991e-09 1.8090316e-09 1.7430345e-09 -233.75091 0 Loop time of 13.5774 on 1 procs for 993 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.74993035 -233.750905541 -233.750905541 Force two-norm initial, final = 0.577851 7.86907e-12 Force max component initial, final = 0.389176 4.92803e-12 Final line search alpha, max atom move = 1 4.92803e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.019 | 12.019 | 12.019 | 0.0 | 88.52 Neigh | 0.48024 | 0.48024 | 0.48024 | 0.0 | 3.54 Comm | 0.26751 | 0.26751 | 0.26751 | 0.0 | 1.97 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0019777 | 0.0019777 | 0.0019777 | 0.0 | 0.01 Other | | 0.808 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 Neighbor list builds = 79 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 : 869729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869729 -233.79818 -233.79818 -48.679033 179.49568 -137.38343 -188.14935 -233.79818 0 869800 -233.7992 -233.7992 -5.2581953 -10.152648 -2.9906241 -2.6313138 -233.7992 0 869900 -233.79926 -233.79926 0.73931077 -0.87107799 -0.014636523 3.1036468 -233.79926 0 870000 -233.79926 -233.79926 -0.41714286 -0.88221815 0.06599657 -0.43520701 -233.79926 0 870100 -233.79926 -233.79926 -0.046639577 -0.059553431 -0.037674552 -0.042690749 -233.79926 0 870200 -233.79926 -233.79926 -2.4491579e-06 9.7384422e-06 -4.6888442e-05 2.9802526e-05 -233.79926 0 870300 -233.79926 -233.79926 -1.129486e-06 -9.0138144e-07 -1.2261593e-06 -1.2609173e-06 -233.79926 0 870400 -233.79926 -233.79926 1.2043045e-08 5.0778423e-08 3.8192808e-08 -5.2842097e-08 -233.79926 0 870432 -233.79926 -233.79926 -1.1669631e-08 -1.8803638e-08 -8.7956076e-09 -7.4096461e-09 -233.79926 0 Loop time of 9.92612 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 = -233.798178447 -233.799263621 -233.799263621 Force two-norm initial, final = 0.649244 6.216e-11 Force max component initial, final = 0.410642 4.1022e-11 Final line search alpha, max atom move = 1 4.1022e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6266 | 8.6266 | 8.6266 | 0.0 | 86.91 Neigh | 0.51791 | 0.51791 | 0.51791 | 0.0 | 5.22 Comm | 0.18403 | 0.18403 | 0.18403 | 0.0 | 1.85 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0014508 | 0.0014508 | 0.0014508 | 0.0 | 0.01 Other | | 0.5958 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870432 -233.84165 -233.84165 -44.227752 189.45115 -155.11823 -167.01617 -233.84165 0 870500 -233.84256 -233.84256 -6.0245364 7.9160437 -15.955943 -10.03371 -233.84256 0 870600 -233.84257 -233.84257 0.76779857 1.361353 -0.93808393 1.8801266 -233.84257 0 870700 -233.84257 -233.84257 -0.70251574 -1.0954239 -1.0954671 0.083343779 -233.84257 0 870800 -233.84258 -233.84258 0.49666287 0.019786464 0.76197421 0.70822793 -233.84258 0 870900 -233.84258 -233.84258 0.038487367 0.04799935 0.031045709 0.036417041 -233.84258 0 871000 -233.84258 -233.84258 -0.00068701184 -0.00042658134 -0.00084700191 -0.00078745228 -233.84258 0 871018 -233.84258 -233.84258 -0.00010989249 0.00032873578 -0.000121037 -0.00053737624 -233.84258 0 Loop time of 8.27308 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.841652372 -233.842576015 -233.842576015 Force two-norm initial, final = 0.652755 1.55837e-06 Force max component initial, final = 0.413432 1.1728e-06 Final line search alpha, max atom move = 1 1.1728e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0316 | 7.0316 | 7.0316 | 0.0 | 84.99 Neigh | 0.31378 | 0.31378 | 0.31378 | 0.0 | 3.79 Comm | 0.28671 | 0.28671 | 0.28671 | 0.0 | 3.47 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.01 Other | | 0.6396 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27741 ave 27741 max 27741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27741 Ave neighs/atom = 239.147 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 : 871018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871018 -233.8726 -233.8726 -27.192675 195.16819 -166.70747 -110.03874 -233.8726 0 871100 -233.87311 -233.87311 -0.37994068 0.45387822 -0.55617955 -1.0375207 -233.87311 0 871200 -233.87312 -233.87312 -0.035019951 0.35663654 -0.90176921 0.44007282 -233.87312 0 871300 -233.87312 -233.87312 -0.97151665 -0.87479299 -0.90667937 -1.1330776 -233.87312 0 871400 -233.87312 -233.87312 0.13116848 0.10291462 -0.0082043885 0.2987952 -233.87312 0 871500 -233.87312 -233.87312 -0.054109846 -0.048681999 -0.049377766 -0.064269773 -233.87312 0 871600 -233.87312 -233.87312 -0.0012967451 0.0004769022 -0.0014761539 -0.0028909837 -233.87312 0 871700 -233.87312 -233.87312 -1.266455e-07 -7.0532395e-07 -6.259184e-07 9.5130584e-07 -233.87312 0 871800 -233.87312 -233.87312 1.6833922e-07 -1.4902333e-07 -1.1734373e-07 7.7138474e-07 -233.87312 0 871900 -233.87312 -233.87312 1.1138456e-10 2.0865326e-09 -2.3280822e-09 5.7570326e-10 -233.87312 0 871904 -233.87312 -233.87312 -2.2750759e-10 1.5533207e-09 -1.6858138e-09 -5.5002968e-10 -233.87312 0 Loop time of 12.1272 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 = -233.872596311 -233.873121378 -233.873121378 Force two-norm initial, final = 0.612576 5.74479e-12 Force max component initial, final = 0.425861 3.67931e-12 Final line search alpha, max atom move = 1 3.67931e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.722 | 10.722 | 10.722 | 0.0 | 88.41 Neigh | 0.36244 | 0.36244 | 0.36244 | 0.0 | 2.99 Comm | 0.26427 | 0.26427 | 0.26427 | 0.0 | 2.18 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.042721 | 0.042721 | 0.042721 | 0.0 | 0.35 Other | | 0.736 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27761 ave 27761 max 27761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27761 Ave neighs/atom = 239.319 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 : 871904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871904 -233.88287 -233.88287 -11.982961 180.85488 -173.12221 -43.68155 -233.88287 0 872000 -233.88306 -233.88306 -0.29310537 0.48794544 -0.050845674 -1.3164159 -233.88306 0 872100 -233.88306 -233.88306 0.027084721 0.094038891 -0.014948123 0.0021633965 -233.88306 0 872200 -233.88306 -233.88306 0.061114436 0.09056816 0.00040838246 0.092366765 -233.88306 0 872300 -233.88306 -233.88306 0.00014421414 0.0036662831 -0.0073806694 0.0041470287 -233.88306 0 872332 -233.88306 -233.88306 0.00032892927 0.00023364739 0.00042100659 0.00033213383 -233.88306 0 Loop time of 5.8634 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 = -233.882867053 -233.883056633 -233.883056633 Force two-norm initial, final = 0.55507 1.61891e-06 Force max component initial, final = 0.394603 9.18841e-07 Final line search alpha, max atom move = 1 9.18841e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2378 | 5.2378 | 5.2378 | 0.0 | 89.33 Neigh | 0.090979 | 0.090979 | 0.090979 | 0.0 | 1.55 Comm | 0.20488 | 0.20488 | 0.20488 | 0.0 | 3.49 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.01 Other | | 0.3287 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27748 ave 27748 max 27748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27748 Ave neighs/atom = 239.207 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 : 872332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872332 -233.86562 -233.86562 20.149172 158.97349 -169.57288 71.0469 -233.86562 0 872400 -233.86589 -233.86589 0.25078147 -0.55692437 0.13635387 1.1729149 -233.86589 0 872500 -233.86589 -233.86589 0.5755213 0.86051114 0.47489392 0.39115884 -233.86589 0 872600 -233.86589 -233.86589 0.88376366 0.74374083 0.81853219 1.089018 -233.86589 0 872700 -233.86589 -233.86589 0.74371128 -0.55323526 1.6373608 1.1470083 -233.86589 0 872800 -233.86589 -233.86589 0.1547049 0.24514523 -0.1417591 0.36072856 -233.86589 0 872900 -233.86589 -233.86589 -0.092278756 0.097137395 -0.1172469 -0.25672677 -233.86589 0 872947 -233.86589 -233.86589 0.013830458 0.006202438 0.016194184 0.019094752 -233.86589 0 Loop time of 8.41293 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.865624554 -233.865893454 -233.865893454 Force two-norm initial, final = 0.531802 6.85616e-05 Force max component initial, final = 0.369977 4.16598e-05 Final line search alpha, max atom move = 1 4.16598e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4638 | 7.4638 | 7.4638 | 0.0 | 88.72 Neigh | 0.17038 | 0.17038 | 0.17038 | 0.0 | 2.03 Comm | 0.21977 | 0.21977 | 0.21977 | 0.0 | 2.61 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.01 Other | | 0.5575 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27760 ave 27760 max 27760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27760 Ave neighs/atom = 239.31 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 : 872947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872947 -233.81708 -233.81708 49.43388 117.78914 -161.15394 191.66643 -233.81708 0 873000 -233.81815 -233.81815 -1.9923098 -3.8859966 -1.4655043 -0.62542854 -233.81815 0 873100 -233.81819 -233.81819 0.25989747 -0.0038701303 0.5344736 0.24908895 -233.81819 0 873200 -233.81819 -233.81819 -1.1354533 -0.12963675 -2.3662127 -0.91051043 -233.81819 0 873300 -233.81819 -233.81819 -0.025092544 0.25411588 0.079962231 -0.40935574 -233.81819 0 873400 -233.81819 -233.81819 0.00020509937 0.00090723391 -0.0006443189 0.00035238308 -233.81819 0 873500 -233.81819 -233.81819 0.00023568988 0.0011156713 -0.000677169 0.00026856731 -233.81819 0 873600 -233.81819 -233.81819 -9.4291271e-05 -0.0002084841 7.3548678e-06 -8.1744582e-05 -233.81819 0 873700 -233.81819 -233.81819 -1.1969148e-08 -3.1691579e-08 -5.6885591e-08 5.2669726e-08 -233.81819 0 873745 -233.81819 -233.81819 -7.7214497e-10 -7.7656247e-10 -5.2827218e-10 -1.0116003e-09 -233.81819 0 Loop time of 11.1209 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.817077698 -233.818187089 -233.818187089 Force two-norm initial, final = 0.612418 6.98929e-12 Force max component initial, final = 0.4182 2.207e-12 Final line search alpha, max atom move = 1 2.207e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.738 | 9.738 | 9.738 | 0.0 | 87.56 Neigh | 0.35762 | 0.35762 | 0.35762 | 0.0 | 3.22 Comm | 0.34697 | 0.34697 | 0.34697 | 0.0 | 3.12 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.021934 | 0.021934 | 0.021934 | 0.0 | 0.20 Other | | 0.6561 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27732 ave 27732 max 27732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27732 Ave neighs/atom = 239.069 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 : 873745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873745 -233.73781 -233.73781 79.944386 68.515852 -139.73646 311.05377 -233.73781 0 873800 -233.74047 -233.74047 3.8541992 -4.0286357 14.074304 1.5169294 -233.74047 0 873900 -233.74055 -233.74055 -0.27639279 0.58970228 0.50103754 -1.9199182 -233.74055 0 874000 -233.74055 -233.74055 -0.024851427 -0.024409029 -0.17117785 0.1210326 -233.74055 0 874100 -233.74055 -233.74055 0.0063790624 0.021904169 0.01461142 -0.017378402 -233.74055 0 874200 -233.74055 -233.74055 0.0032751834 0.020312054 -0.026760141 0.016273638 -233.74055 0 874300 -233.74055 -233.74055 0.00011214237 -0.0010362379 0.00070506812 0.00066759687 -233.74055 0 874400 -233.74055 -233.74055 0.00010763741 6.7387311e-05 -0.00033027224 0.00058579716 -233.74055 0 874500 -233.74055 -233.74055 -1.5746028e-06 -1.5525314e-06 -1.9618135e-06 -1.2094635e-06 -233.74055 0 874600 -233.74055 -233.74055 2.0159912e-10 1.5281121e-10 -9.1667769e-10 1.3686638e-09 -233.74055 0 874610 -233.74055 -233.74055 2.241395e-11 1.9789746e-09 -1.2665067e-08 1.0753335e-08 -233.74055 0 Loop time of 11.9319 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.737805128 -233.740551224 -233.740551224 Force two-norm initial, final = 0.777266 3.76341e-11 Force max component initial, final = 0.678772 2.76483e-11 Final line search alpha, max atom move = 1 2.76483e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.649 | 10.649 | 10.649 | 0.0 | 89.25 Neigh | 0.39116 | 0.39116 | 0.39116 | 0.0 | 3.28 Comm | 0.21144 | 0.21144 | 0.21144 | 0.0 | 1.77 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.0017321 | 0.0017321 | 0.0017321 | 0.0 | 0.01 Other | | 0.6778 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27727 ave 27727 max 27727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27727 Ave neighs/atom = 239.026 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 : 874610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874610 -233.63278 -233.63278 107.71552 17.362483 -117.68013 423.46422 -233.63278 0 874700 -233.63756 -233.63756 -0.97961086 -0.058633977 0.69719996 -3.5773986 -233.63756 0 874800 -233.63761 -233.63761 -0.48251241 1.9222513 -0.068423279 -3.3013653 -233.63761 0 874900 -233.63761 -233.63761 -0.10545856 -0.42822523 0.55010788 -0.43825833 -233.63761 0 875000 -233.63761 -233.63761 -0.34029801 -0.33658915 -0.45710021 -0.22720467 -233.63761 0 875100 -233.63761 -233.63761 -0.00022964275 0.0052213413 -0.0012011299 -0.0047091397 -233.63761 0 875111 -233.63761 -233.63761 -0.011223088 -0.014274142 -0.0082160103 -0.01117911 -233.63761 0 Loop time of 7.08768 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.632778436 -233.63760654 -233.63760654 Force two-norm initial, final = 0.986089 4.36866e-05 Force max component initial, final = 0.924248 3.11646e-05 Final line search alpha, max atom move = 1 3.11646e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8857 | 5.8857 | 5.8857 | 0.0 | 83.04 Neigh | 0.40422 | 0.40422 | 0.40422 | 0.0 | 5.70 Comm | 0.24492 | 0.24492 | 0.24492 | 0.0 | 3.46 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.01 Other | | 0.5517 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27708 ave 27708 max 27708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27708 Ave neighs/atom = 238.862 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 : 875111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875111 -233.51005 -233.51005 128.50613 -30.192264 -94.665702 510.37635 -233.51005 0 875200 -233.51667 -233.51667 -4.5052426 1.4192497 12.68017 -27.615147 -233.51667 0 875300 -233.51677 -233.51677 -0.27477405 -0.3765483 -0.13769023 -0.31008362 -233.51677 0 875400 -233.51678 -233.51678 0.043036292 0.13042077 -0.01447954 0.013167647 -233.51678 0 875500 -233.51678 -233.51678 -0.092155068 0.32272737 -0.12832626 -0.47086631 -233.51678 0 875600 -233.51678 -233.51678 0.0018131237 -0.020512911 0.0085562286 0.017396054 -233.51678 0 875700 -233.51678 -233.51678 2.0278792e-05 0.00023453042 -4.0271906e-05 -0.00013342214 -233.51678 0 875750 -233.51678 -233.51678 1.0099469e-05 -5.9283794e-06 -1.0680501e-05 4.6907289e-05 -233.51678 0 Loop time of 9.12928 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.510053034 -233.516777151 -233.516777151 Force two-norm initial, final = 1.1664 1.1888e-07 Force max component initial, final = 1.11424 1.02386e-07 Final line search alpha, max atom move = 1 1.02386e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7646 | 7.7646 | 7.7646 | 0.0 | 85.05 Neigh | 0.53384 | 0.53384 | 0.53384 | 0.0 | 5.85 Comm | 0.15684 | 0.15684 | 0.15684 | 0.0 | 1.72 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0013099 | 0.0013099 | 0.0013099 | 0.0 | 0.01 Other | | 0.6725 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27701 ave 27701 max 27701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27701 Ave neighs/atom = 238.802 Neighbor list builds = 111 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 : 875750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875750 -233.37844 -233.37844 140.85626 -69.062353 -73.132686 564.76383 -233.37844 0 875800 -233.38611 -233.38611 -1.6266147 -12.975282 -2.4569345 10.552372 -233.38611 0 875900 -233.38637 -233.38637 -0.27701068 -0.13462591 0.41976409 -1.1161702 -233.38637 0 876000 -233.38637 -233.38637 -0.16986885 -0.19145631 -0.20980322 -0.10834702 -233.38637 0 876100 -233.38638 -233.38638 -0.23161507 0.0012405598 -0.16781928 -0.52826648 -233.38638 0 876200 -233.38638 -233.38638 -0.0036229275 -0.0053823997 -0.0056280846 0.00014170182 -233.38638 0 876300 -233.38638 -233.38638 -0.0019320165 -0.00087039505 0.0018850061 -0.0068106604 -233.38638 0 876400 -233.38638 -233.38638 -0.00018322706 -0.00016525693 -0.00037743959 -6.9846617e-06 -233.38638 0 876481 -233.38638 -233.38638 -2.2339603e-09 -1.4849306e-08 -1.1382621e-07 1.2197364e-07 -233.38638 0 Loop time of 10.304 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.3784414 -233.386375388 -233.386375388 Force two-norm initial, final = 1.28658 2.04891e-09 Force max component initial, final = 1.23338 4.63327e-10 Final line search alpha, max atom move = 1 4.63327e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7717 | 8.7717 | 8.7717 | 0.0 | 85.13 Neigh | 0.44866 | 0.44866 | 0.44866 | 0.0 | 4.35 Comm | 0.27957 | 0.27957 | 0.27957 | 0.0 | 2.71 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0015371 | 0.0015371 | 0.0015371 | 0.0 | 0.01 Other | | 0.8023 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876481 -233.24593 -233.24593 143.84952 -98.553108 -53.960886 584.06255 -233.24593 0 876500 -233.253 -233.253 26.045105 -46.402699 149.46858 -24.930566 -233.253 0 876600 -233.25415 -233.25415 1.2747654 1.5774716 1.5411989 0.70562572 -233.25415 0 876700 -233.25417 -233.25417 -0.41735992 -0.18692977 0.3888577 -1.4540077 -233.25417 0 876800 -233.25418 -233.25418 -0.27045339 1.2376778 0.0058035178 -2.0548415 -233.25418 0 876900 -233.25418 -233.25418 -0.07107984 -0.090127184 -0.049717825 -0.073394511 -233.25418 0 877000 -233.25418 -233.25418 -0.0018534813 0.0072822889 0.0072212286 -0.020063961 -233.25418 0 877100 -233.25418 -233.25418 0.0038989994 0.0046066914 0.0027559883 0.0043343186 -233.25418 0 877200 -233.25418 -233.25418 0.00021428181 -0.0004097783 0.00084549404 0.00020712971 -233.25418 0 877300 -233.25418 -233.25418 2.6966134e-06 -6.1317875e-06 1.0141553e-05 4.0800742e-06 -233.25418 0 877400 -233.25418 -233.25418 -2.2140373e-08 -2.6307395e-08 -3.1574293e-08 -8.5394295e-09 -233.25418 0 877411 -233.25418 -233.25418 2.0554367e-09 -3.1927333e-09 8.9016252e-09 4.5741824e-10 -233.25418 0 Loop time of 13.2828 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.245933195 -233.254178261 -233.254178261 Force two-norm initial, final = 1.33351 2.20843e-11 Force max component initial, final = 1.276 1.94544e-11 Final line search alpha, max atom move = 1 1.94544e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.12 | 11.12 | 11.12 | 0.0 | 83.72 Neigh | 0.77883 | 0.77883 | 0.77883 | 0.0 | 5.86 Comm | 0.39643 | 0.39643 | 0.39643 | 0.0 | 2.98 Output | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.00 Modify | 0.022262 | 0.022262 | 0.022262 | 0.0 | 0.17 Other | | 0.9644 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 146 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877411 -233.11887 -233.11887 138.53903 -118.18215 -39.225149 573.02438 -233.11887 0 877500 -233.12652 -233.12652 -0.88817078 1.0563047 -1.3084786 -2.4123385 -233.12652 0 877600 -233.12663 -233.12663 -0.86477498 -4.0371321 1.9158897 -0.47308257 -233.12663 0 877700 -233.12663 -233.12663 0.10196278 0.42418533 0.38341112 -0.50170812 -233.12663 0 877800 -233.12663 -233.12663 -0.28741425 -0.0884117 -0.23739845 -0.53643261 -233.12663 0 877869 -233.12663 -233.12663 0.00094536089 0.0072248553 -0.0018414364 -0.0025473362 -233.12663 0 Loop time of 6.64559 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.118874048 -233.12663294 -233.12663294 Force two-norm initial, final = 1.31424 1.82256e-05 Force max component initial, final = 1.25238 1.57999e-05 Final line search alpha, max atom move = 1 1.57999e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.699 | 5.699 | 5.699 | 0.0 | 85.76 Neigh | 0.40491 | 0.40491 | 0.40491 | 0.0 | 6.09 Comm | 0.21533 | 0.21533 | 0.21533 | 0.0 | 3.24 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.01 Other | | 0.3253 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27649 ave 27649 max 27649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27649 Ave neighs/atom = 238.353 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877869 -233.11148 -233.11148 21.117141 4.4625148 -16.752131 75.641039 -233.11148 0 877900 -233.11159 -233.11159 -0.016873654 -5.0225562 0.94437502 4.0275602 -233.11159 0 878000 -233.1116 -233.1116 0.34214462 0.59499368 0.23562271 0.19581746 -233.1116 0 878100 -233.1116 -233.1116 0.38395194 0.65631305 0.50519332 -0.0096505685 -233.1116 0 878200 -233.1116 -233.1116 0.20768055 0.26779814 0.47836464 -0.12312114 -233.1116 0 878300 -233.1116 -233.1116 -0.025810453 -0.091222277 -0.012875288 0.026666207 -233.1116 0 878400 -233.1116 -233.1116 -0.012945125 -0.019036557 0.0017053727 -0.021504192 -233.1116 0 878500 -233.1116 -233.1116 -0.010340029 -0.0080276762 -0.016233336 -0.0067590762 -233.1116 0 878600 -233.1116 -233.1116 -3.9774963e-05 -0.00049609497 0.0003553564 2.1413683e-05 -233.1116 0 878700 -233.1116 -233.1116 -1.7665617e-08 -6.2443925e-07 7.3101819e-07 -1.595758e-07 -233.1116 0 878800 -233.1116 -233.1116 2.5744075e-09 2.1196173e-09 1.1323313e-08 -5.7197084e-09 -233.1116 0 878900 -233.1116 -233.1116 4.9468738e-09 4.5611123e-09 -1.7959238e-09 1.2075433e-08 -233.1116 0 878940 -233.1116 -233.1116 -2.2720758e-09 -1.6590598e-09 -1.0464269e-09 -4.1107408e-09 -233.1116 0 Loop time of 14.4843 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.111481435 -233.111601798 -233.111601798 Force two-norm initial, final = 0.172971 1.01474e-11 Force max component initial, final = 0.165384 8.98775e-12 Final line search alpha, max atom move = 1 8.98775e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.586 | 12.586 | 12.586 | 0.0 | 86.89 Neigh | 0.29573 | 0.29573 | 0.29573 | 0.0 | 2.04 Comm | 0.44037 | 0.44037 | 0.44037 | 0.0 | 3.04 Output | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.00 Modify | 0.038894 | 0.038894 | 0.038894 | 0.0 | 0.27 Other | | 1.123 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27633 ave 27633 max 27633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27633 Ave neighs/atom = 238.216 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 : 878940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878940 -232.98564 -232.98564 129.79848 -123.783 -31.90914 545.08757 -232.98564 0 879000 -232.99235 -232.99235 15.643089 33.653065 -3.6567093 16.932912 -232.99235 0 879100 -232.99252 -232.99252 -1.9979029 0.69242276 0.1367114 -6.8228429 -232.99252 0 879200 -232.99254 -232.99254 -0.4816017 -1.221637 -0.59933161 0.37616349 -232.99254 0 879300 -232.99254 -232.99254 0.29675442 -1.22344 -0.83801403 2.9517173 -232.99254 0 879400 -232.99254 -232.99254 0.011251861 -0.004633952 0.011567797 0.026821738 -232.99254 0 879500 -232.99254 -232.99254 0.0086998158 0.015931704 0.015381144 -0.0052134013 -232.99254 0 879600 -232.99254 -232.99254 0.0029136772 0.0058107103 0.0055563275 -0.0026260062 -232.99254 0 879615 -232.99254 -232.99254 -0.0018845196 -0.0061301242 -0.00069675079 0.0011733162 -232.99254 0 Loop time of 9.88671 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.98563786 -232.992539508 -232.992539508 Force two-norm initial, final = 1.25433 2.34311e-05 Force max component initial, final = 1.19187 1.34117e-05 Final line search alpha, max atom move = 1 1.34117e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3185 | 8.3185 | 8.3185 | 0.0 | 84.14 Neigh | 0.83965 | 0.83965 | 0.83965 | 0.0 | 8.49 Comm | 0.21116 | 0.21116 | 0.21116 | 0.0 | 2.14 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.01 Other | | 0.5157 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 Neighbor list builds = 152 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879615 -232.88125 -232.88125 121.61014 -111.52172 -23.343714 499.69585 -232.88125 0 879700 -232.88678 -232.88678 0.18336145 -0.41845007 -0.10430801 1.0728424 -232.88678 0 879800 -232.88683 -232.88683 -0.075717168 -0.62188126 0.6001741 -0.20544435 -232.88683 0 879900 -232.88683 -232.88683 -0.18487113 0.96371256 -1.0613694 -0.45695655 -232.88683 0 880000 -232.88683 -232.88683 0.0013360522 -0.009590932 -0.0048788019 0.01847789 -232.88683 0 880100 -232.88683 -232.88683 0.019149763 0.0064353008 0.028791811 0.022222176 -232.88683 0 880200 -232.88683 -232.88683 0.0014919922 0.011869648 0.0045009663 -0.011894638 -232.88683 0 880300 -232.88683 -232.88683 0.0028440039 0.0068404402 0.0029471213 -0.0012555497 -232.88683 0 880400 -232.88683 -232.88683 8.6775493e-06 3.8727589e-05 4.9969099e-05 -6.266404e-05 -232.88683 0 880500 -232.88683 -232.88683 1.4317357e-07 1.6742559e-07 1.4266718e-07 1.1942795e-07 -232.88683 0 880585 -232.88683 -232.88683 8.4016475e-10 1.6335118e-09 3.2684005e-10 5.6014243e-10 -232.88683 0 Loop time of 13.6615 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.881247929 -232.886830615 -232.886830615 Force two-norm initial, final = 1.14745 4.3738e-12 Force max component initial, final = 1.09305 3.57506e-12 Final line search alpha, max atom move = 1 3.57506e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.626 | 11.626 | 11.626 | 0.0 | 85.10 Neigh | 0.65767 | 0.65767 | 0.65767 | 0.0 | 4.81 Comm | 0.35134 | 0.35134 | 0.35134 | 0.0 | 2.57 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.001972 | 0.001972 | 0.001972 | 0.0 | 0.01 Other | | 1.024 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27578 ave 27578 max 27578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27578 Ave neighs/atom = 237.741 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880585 -232.7922 -232.7922 107.45004 -98.916494 -15.312559 436.57918 -232.7922 0 880600 -232.7957 -232.7957 -1.3007913 54.351809 24.010201 -82.264384 -232.7957 0 880700 -232.79639 -232.79639 -0.82791568 -1.7038257 2.3643677 -3.144289 -232.79639 0 880800 -232.79641 -232.79641 1.1946105 0.83573484 2.395973 0.35212379 -232.79641 0 880900 -232.79641 -232.79641 -0.0015398344 -0.0028358599 0.0012448279 -0.0030284711 -232.79641 0 881000 -232.79641 -232.79641 5.8430952e-06 -6.2293812e-05 3.1406611e-05 4.8416486e-05 -232.79641 0 881100 -232.79641 -232.79641 8.9235772e-09 2.8582407e-08 -8.2138241e-09 6.4021486e-09 -232.79641 0 881200 -232.79641 -232.79641 -1.0749424e-08 -4.7576363e-09 -8.5950689e-09 -1.8895566e-08 -232.79641 0 881232 -232.79641 -232.79641 -9.3031704e-09 -3.5320685e-08 -7.3088454e-10 8.1420582e-09 -232.79641 0 Loop time of 9.1026 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 = -232.792201337 -232.796408643 -232.796408643 Force two-norm initial, final = 1.00233 9.29285e-11 Force max component initial, final = 0.95534 7.7326e-11 Final line search alpha, max atom move = 1 7.7326e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7308 | 7.7308 | 7.7308 | 0.0 | 84.93 Neigh | 0.55396 | 0.55396 | 0.55396 | 0.0 | 6.09 Comm | 0.16445 | 0.16445 | 0.16445 | 0.0 | 1.81 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 0.01 Other | | 0.6518 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27568 ave 27568 max 27568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27568 Ave neighs/atom = 237.655 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881232 -232.71956 -232.71956 83.009021 -89.97356 -12.409783 351.41041 -232.71956 0 881300 -232.72228 -232.72228 -2.9405277 -6.8178291 6.0520248 -8.0557787 -232.72228 0 881400 -232.72234 -232.72234 0.1294874 -0.080235048 0.61693492 -0.14823768 -232.72234 0 881500 -232.72234 -232.72234 -0.055113866 0.085988955 -0.25585073 0.0045201738 -232.72234 0 881600 -232.72234 -232.72234 0.00046106086 -0.0084929856 -0.010541147 0.020417316 -232.72234 0 881700 -232.72234 -232.72234 -0.011393033 -0.015716349 -0.015206777 -0.0032559721 -232.72234 0 881800 -232.72234 -232.72234 0.0010431614 0.0048282002 -0.0020001549 0.00030143903 -232.72234 0 881900 -232.72234 -232.72234 0.024503525 0.030564674 0.016579611 0.02636629 -232.72234 0 882000 -232.72234 -232.72234 -7.3874194e-05 0.0010095789 3.0338707e-05 -0.0012615402 -232.72234 0 882100 -232.72234 -232.72234 4.6056727e-05 7.6600341e-05 7.8486117e-05 -1.6916277e-05 -232.72234 0 882200 -232.72234 -232.72234 2.8026902e-07 2.9917882e-07 -2.3127026e-08 5.6475527e-07 -232.72234 0 882300 -232.72234 -232.72234 -9.9495536e-09 -1.1704128e-08 -8.6717689e-10 -1.7277356e-08 -232.72234 0 882400 -232.72234 -232.72234 1.0170459e-08 -1.0021372e-08 1.3905061e-08 2.6627688e-08 -232.72234 0 882497 -232.72234 -232.72234 1.3134993e-09 2.8922006e-09 3.1980007e-09 -2.1497035e-09 -232.72234 0 Loop time of 17.1766 on 1 procs for 1265 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 = -232.719564498 -232.722344875 -232.722344875 Force two-norm initial, final = 0.81268 1.09168e-11 Force max component initial, final = 0.769233 7.0019e-12 Final line search alpha, max atom move = 1 7.0019e-12 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.321 | 15.321 | 15.321 | 0.0 | 89.19 Neigh | 0.30425 | 0.30425 | 0.30425 | 0.0 | 1.77 Comm | 0.33429 | 0.33429 | 0.33429 | 0.0 | 1.95 Output | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.00 Modify | 0.0025115 | 0.0025115 | 0.0025115 | 0.0 | 0.01 Other | | 1.215 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27666 ave 27666 max 27666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27666 Ave neighs/atom = 238.5 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 : 882497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882497 -232.66371 -232.66371 61.019259 -78.188155 -11.538721 272.78465 -232.66371 0 882500 -232.66402 -232.66402 10.725863 20.686538 -199.68776 211.17881 -232.66402 0 882600 -232.66537 -232.66537 0.40287908 0.53682927 0.20606688 0.46574108 -232.66537 0 882700 -232.66538 -232.66538 0.70175062 1.2887616 1.4104549 -0.5939646 -232.66538 0 882800 -232.66538 -232.66538 -0.088038762 -0.022119343 -0.11601257 -0.12598437 -232.66538 0 882900 -232.66538 -232.66538 0.0056224964 -0.0078237474 -0.00051231167 0.025203548 -232.66538 0 882931 -232.66538 -232.66538 0.012524588 0.011994588 0.017028267 0.0085509106 -232.66538 0 Loop time of 6.21371 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 = -232.663711146 -232.665377711 -232.665377711 Force two-norm initial, final = 0.635516 6.76788e-05 Force max component initial, final = 0.597285 3.72909e-05 Final line search alpha, max atom move = 1 3.72909e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2398 | 5.2398 | 5.2398 | 0.0 | 84.33 Neigh | 0.43068 | 0.43068 | 0.43068 | 0.0 | 6.93 Comm | 0.18377 | 0.18377 | 0.18377 | 0.0 | 2.96 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.01 Other | | 0.3583 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27660 ave 27660 max 27660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27660 Ave neighs/atom = 238.448 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882931 -232.625 -232.625 42.054939 -54.003553 -6.8613248 187.0297 -232.625 0 883000 -232.62579 -232.62579 0.98735698 0.64419068 1.1339248 1.1839555 -232.62579 0 883100 -232.6258 -232.6258 -0.34657556 -0.28780941 -0.48114598 -0.27077129 -232.6258 0 883200 -232.6258 -232.6258 -0.11246122 -0.12180715 0.029534011 -0.24511053 -232.6258 0 883300 -232.6258 -232.6258 0.042486779 0.00044661304 0.055242437 0.071771288 -232.6258 0 883400 -232.6258 -232.6258 3.6015268e-05 -1.0606611e-05 -2.3165319e-06 0.00012096895 -232.6258 0 883500 -232.6258 -232.6258 -1.3022574e-05 -1.0358687e-05 -1.3934735e-05 -1.4774301e-05 -232.6258 0 883600 -232.6258 -232.6258 -8.736047e-09 6.4626695e-08 -1.815502e-07 9.0715363e-08 -232.6258 0 883700 -232.6258 -232.6258 1.9576364e-09 -9.3450036e-10 7.3523819e-09 -5.4497238e-10 -232.6258 0 883702 -232.6258 -232.6258 2.0553209e-09 2.7353739e-09 3.3448326e-10 3.0961056e-09 -232.6258 0 Loop time of 10.6507 on 1 procs for 771 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.624998806 -232.625802468 -232.625802468 Force two-norm initial, final = 0.4362 1.05948e-11 Force max component initial, final = 0.409603 6.78043e-12 Final line search alpha, max atom move = 1 6.78043e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4603 | 9.4603 | 9.4603 | 0.0 | 88.82 Neigh | 0.23625 | 0.23625 | 0.23625 | 0.0 | 2.22 Comm | 0.25409 | 0.25409 | 0.25409 | 0.0 | 2.39 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.022017 | 0.022017 | 0.022017 | 0.0 | 0.21 Other | | 0.6778 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27656 ave 27656 max 27656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27656 Ave neighs/atom = 238.414 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 : 883702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883702 -232.60333 -232.60333 24.967778 -28.619916 -2.2465714 105.76982 -232.60333 0 883800 -232.6036 -232.6036 -0.17598427 -0.29058506 0.19033893 -0.42770668 -232.6036 0 883900 -232.6036 -232.6036 0.19521578 -0.011519366 0.5282966 0.068870119 -232.6036 0 884000 -232.6036 -232.6036 0.008065181 -0.052772377 -0.011510321 0.088478241 -232.6036 0 884100 -232.6036 -232.6036 -0.0036902146 -0.017400961 -0.014221229 0.020551546 -232.6036 0 884200 -232.6036 -232.6036 0.0042178886 0.004120157 0.0052467813 0.0032867273 -232.6036 0 884300 -232.6036 -232.6036 -0.0050761423 -0.01170454 -0.0047978036 0.0012739169 -232.6036 0 884400 -232.6036 -232.6036 7.6789207e-06 0.00027324503 -0.0001433388 -0.00010686947 -232.6036 0 884500 -232.6036 -232.6036 -4.4271599e-08 1.1719992e-06 1.0633228e-06 -2.3681368e-06 -232.6036 0 884600 -232.6036 -232.6036 -4.5413716e-09 -2.5252996e-09 -4.6504854e-09 -6.4483298e-09 -232.6036 0 884700 -232.6036 -232.6036 -5.1258682e-09 -9.1574035e-09 3.5019074e-09 -9.7221085e-09 -232.6036 0 884730 -232.6036 -232.6036 -2.5566848e-09 1.4305049e-09 -2.8482488e-09 -6.2523105e-09 -232.6036 0 Loop time of 13.8784 on 1 procs for 1028 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.603334785 -232.603599427 -232.603599427 Force two-norm initial, final = 0.245572 2.04069e-11 Force max component initial, final = 0.231673 1.36946e-11 Final line search alpha, max atom move = 1 1.36946e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.346 | 12.346 | 12.346 | 0.0 | 88.96 Neigh | 0.13976 | 0.13976 | 0.13976 | 0.0 | 1.01 Comm | 0.41625 | 0.41625 | 0.41625 | 0.0 | 3.00 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.018337 | 0.018337 | 0.018337 | 0.0 | 0.13 Other | | 0.9574 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27638 ave 27638 max 27638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27638 Ave neighs/atom = 238.259 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 : 884730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884730 -232.59886 -232.59886 7.0137012 -2.8340297 -0.33418337 24.209317 -232.59886 0 884800 -232.59888 -232.59888 0.5862997 -0.47397675 2.0714412 0.16143464 -232.59888 0 884900 -232.59888 -232.59888 -0.16349378 -0.099526673 -0.19747042 -0.19348423 -232.59888 0 885000 -232.59888 -232.59888 0.007996865 0.026493423 -0.022005747 0.019502919 -232.59888 0 885100 -232.59888 -232.59888 2.327213e-06 -2.0698203e-05 -1.945791e-05 4.7137752e-05 -232.59888 0 885200 -232.59888 -232.59888 -2.4904741e-08 -2.8066624e-08 -1.7199344e-08 -2.9448255e-08 -232.59888 0 885300 -232.59888 -232.59888 -1.8998185e-09 -5.9070095e-09 8.1792345e-10 -6.1036947e-10 -232.59888 0 885333 -232.59888 -232.59888 -9.5929584e-10 -1.5966416e-09 -1.5024165e-09 2.2117059e-10 -232.59888 0 Loop time of 8.17139 on 1 procs for 603 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.598858275 -232.598881975 -232.598881975 Force two-norm initial, final = 0.05558 5.36346e-12 Force max component initial, final = 0.0530315 3.49759e-12 Final line search alpha, max atom move = 1 3.49759e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3997 | 7.3997 | 7.3997 | 0.0 | 90.56 Neigh | 0.094204 | 0.094204 | 0.094204 | 0.0 | 1.15 Comm | 0.1685 | 0.1685 | 0.1685 | 0.0 | 2.06 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.02 Other | | 0.5075 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27628 ave 27628 max 27628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27628 Ave neighs/atom = 238.172 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885333 -232.61159 -232.61159 -12.455128 19.357203 1.4866775 -58.209266 -232.61159 0 885400 -232.61168 -232.61168 -0.51020198 -0.25001528 -0.58261368 -0.69797696 -232.61168 0 885500 -232.61168 -232.61168 -0.0044992391 -0.03463871 -0.054459392 0.075600385 -232.61168 0 885600 -232.61168 -232.61168 -0.15960918 0.092383026 -0.15140709 -0.41980347 -232.61168 0 885700 -232.61168 -232.61168 0.0004800924 -0.0012708946 0.0032694386 -0.00055826682 -232.61168 0 885800 -232.61168 -232.61168 0.0086158161 0.0017173942 0.011249241 0.012880813 -232.61168 0 885900 -232.61168 -232.61168 0.00052559757 0.00068435144 0.00085592163 3.6519628e-05 -232.61168 0 886000 -232.61168 -232.61168 7.4624601e-05 5.7153044e-05 1.7653896e-05 0.00014906686 -232.61168 0 886019 -232.61168 -232.61168 -5.3569133e-06 -3.4356418e-05 1.0670335e-05 7.6153428e-06 -232.61168 0 Loop time of 9.25745 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 = -232.611590524 -232.611684312 -232.611684312 Force two-norm initial, final = 0.137838 8.2259e-08 Force max component initial, final = 0.127513 7.52559e-08 Final line search alpha, max atom move = 1 7.52559e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2661 | 8.2661 | 8.2661 | 0.0 | 89.29 Neigh | 0.071899 | 0.071899 | 0.071899 | 0.0 | 0.78 Comm | 0.23841 | 0.23841 | 0.23841 | 0.0 | 2.58 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 0.01 Other | | 0.6794 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27617 ave 27617 max 27617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27617 Ave neighs/atom = 238.078 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 : 886019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886019 -232.6415 -232.6415 -34.956976 36.814948 0.7579575 -142.44384 -232.6415 0 886100 -232.64198 -232.64198 0.55050968 -0.33847881 -0.31715124 2.3071591 -232.64198 0 886200 -232.64198 -232.64198 -0.68438806 -0.016668422 -0.64897088 -1.3875249 -232.64198 0 886300 -232.64198 -232.64198 -0.2398254 -0.13504874 -0.81262832 0.22820087 -232.64198 0 886400 -232.64198 -232.64198 -0.22807866 -0.34205214 -0.11610015 -0.22608369 -232.64198 0 886500 -232.64198 -232.64198 -0.014089872 -0.014378668 -0.041556307 0.013665357 -232.64198 0 886600 -232.64198 -232.64198 -0.02482731 -0.030483122 -0.015386493 -0.028612315 -232.64198 0 886676 -232.64198 -232.64198 -0.0017178769 -0.0022332527 -0.001558762 -0.001361616 -232.64198 0 Loop time of 9.01985 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.641502038 -232.641982472 -232.641982472 Force two-norm initial, final = 0.329407 9.89592e-06 Force max component initial, final = 0.312022 4.89115e-06 Final line search alpha, max atom move = 1 4.89115e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8953 | 7.8953 | 7.8953 | 0.0 | 87.53 Neigh | 0.25077 | 0.25077 | 0.25077 | 0.0 | 2.78 Comm | 0.29154 | 0.29154 | 0.29154 | 0.0 | 3.23 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0012827 | 0.0012827 | 0.0012827 | 0.0 | 0.01 Other | | 0.5807 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27633 ave 27633 max 27633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27633 Ave neighs/atom = 238.216 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 : 886676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886676 -232.68852 -232.68852 -50.010908 64.520406 4.4425532 -218.99568 -232.68852 0 886700 -232.68955 -232.68955 -12.96002 -1.2025916 -24.397756 -13.279711 -232.68955 0 886800 -232.68965 -232.68965 -3.0469485 0.1032873 -7.7585451 -1.4855876 -232.68965 0 886900 -232.68965 -232.68965 0.51881648 0.62098567 0.79091558 0.1445482 -232.68965 0 887000 -232.68966 -232.68966 0.25532743 0.060615188 0.71716541 -0.011798318 -232.68966 0 887100 -232.68966 -232.68966 0.040869801 0.084700163 0.021378544 0.016530696 -232.68966 0 887200 -232.68966 -232.68966 -0.011259405 -0.0045497809 -0.0092053183 -0.020023117 -232.68966 0 887300 -232.68966 -232.68966 0.00026520595 0.0012836223 0.00059970401 -0.0010877084 -232.68966 0 887400 -232.68966 -232.68966 1.4113463e-06 1.2205506e-05 -1.3537891e-05 5.5664244e-06 -232.68966 0 887500 -232.68966 -232.68966 8.2213828e-09 1.000211e-08 8.6058938e-09 6.0561447e-09 -232.68966 0 887562 -232.68966 -232.68966 2.8869038e-09 -1.1843834e-10 1.8267576e-09 6.9523921e-09 -232.68966 0 Loop time of 12.3596 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.688518302 -232.689655803 -232.689655803 Force two-norm initial, final = 0.51095 1.7287e-11 Force max component initial, final = 0.479651 1.52278e-11 Final line search alpha, max atom move = 1 1.52278e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.751 | 10.751 | 10.751 | 0.0 | 86.99 Neigh | 0.52354 | 0.52354 | 0.52354 | 0.0 | 4.24 Comm | 0.28734 | 0.28734 | 0.28734 | 0.0 | 2.32 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.0017991 | 0.0017991 | 0.0017991 | 0.0 | 0.01 Other | | 0.7953 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27631 ave 27631 max 27631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27631 Ave neighs/atom = 238.198 Neighbor list builds = 95 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 : 887562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887562 -232.7526 -232.7526 -70.614982 76.436913 9.4085934 -297.69045 -232.7526 0 887600 -232.75459 -232.75459 2.2518823 -6.5071931 7.9866309 5.2762091 -232.75459 0 887700 -232.75471 -232.75471 -0.28556658 -0.30797323 -0.0033532983 -0.54537321 -232.75471 0 887800 -232.75471 -232.75471 -0.052661702 0.61099366 -0.47850853 -0.29047023 -232.75471 0 887900 -232.75471 -232.75471 -0.18599914 -0.5995325 0.52881308 -0.487278 -232.75471 0 888000 -232.75471 -232.75471 -0.24818631 -0.24379508 -0.22654539 -0.27421847 -232.75471 0 888100 -232.75471 -232.75471 0.042046303 0.087181457 0.074534187 -0.035576735 -232.75471 0 888200 -232.75471 -232.75471 0.027792072 0.014947094 0.030058529 0.038370595 -232.75471 0 888300 -232.75471 -232.75471 -0.015944383 -0.020141173 -0.012876706 -0.01481527 -232.75471 0 888400 -232.75471 -232.75471 -0.021018191 -0.002744482 -0.041244728 -0.019065362 -232.75471 0 888500 -232.75471 -232.75471 -0.00044602423 -0.0015756647 0.0017644996 -0.0015269076 -232.75471 0 888600 -232.75471 -232.75471 -0.0002263938 -9.7676738e-05 -0.00036760337 -0.00021390128 -232.75471 0 888688 -232.75471 -232.75471 6.836061e-08 4.9163728e-07 -2.4991441e-07 -3.6641047e-08 -232.75471 0 Loop time of 15.4111 on 1 procs for 1126 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.752602504 -232.75471133 -232.75471133 Force two-norm initial, final = 0.687929 1.93304e-09 Force max component initial, final = 0.651896 1.07625e-09 Final line search alpha, max atom move = 1 1.07625e-09 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.629 | 13.629 | 13.629 | 0.0 | 88.43 Neigh | 0.22667 | 0.22667 | 0.22667 | 0.0 | 1.47 Comm | 0.38777 | 0.38777 | 0.38777 | 0.0 | 2.52 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.018624 | 0.018624 | 0.018624 | 0.0 | 0.12 Other | | 1.149 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27642 ave 27642 max 27642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27642 Ave neighs/atom = 238.293 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 : 888688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888688 -232.83329 -232.83329 -90.801976 85.864273 12.589452 -370.85965 -232.83329 0 888700 -232.83591 -232.83591 -17.457517 -12.20311 -35.545723 -4.6237186 -232.83591 0 888800 -232.83651 -232.83651 19.77809 34.261289 -13.469165 38.542148 -232.83651 0 888900 -232.83656 -232.83656 -0.8666075 -2.1170613 -0.24890789 -0.23385333 -232.83656 0 889000 -232.83656 -232.83656 -0.068171803 0.52110686 -0.86127798 0.13565572 -232.83656 0 889100 -232.83656 -232.83656 -0.10185433 -0.1815158 -0.16290501 0.038857815 -232.83656 0 889200 -232.83656 -232.83656 0.036474285 -0.066893086 0.054331509 0.12198443 -232.83656 0 889300 -232.83656 -232.83656 0.01958363 0.055692072 0.025360285 -0.022301467 -232.83656 0 889400 -232.83656 -232.83656 0.027829673 0.023628455 0.029977814 0.02988275 -232.83656 0 889500 -232.83656 -232.83656 0.00043288293 0.00014100638 -0.00085077842 0.0020084208 -232.83656 0 889600 -232.83656 -232.83656 5.5459607e-06 -5.6920652e-06 3.0569691e-05 -8.2397436e-06 -232.83656 0 889700 -232.83656 -232.83656 8.1824264e-08 -3.4468735e-07 6.4959293e-07 -5.9432784e-08 -232.83656 0 889800 -232.83656 -232.83656 1.4704259e-08 2.9949575e-08 1.0685462e-08 3.4777394e-09 -232.83656 0 889831 -232.83656 -232.83656 3.3607074e-09 3.2423435e-09 4.0837066e-09 2.7560721e-09 -232.83656 0 Loop time of 16.0655 on 1 procs for 1143 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.833285515 -232.836562141 -232.836562141 Force two-norm initial, final = 0.852046 1.39753e-11 Force max component initial, final = 0.811924 8.93825e-12 Final line search alpha, max atom move = 1 8.93825e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.732 | 13.732 | 13.732 | 0.0 | 85.48 Neigh | 0.8463 | 0.8463 | 0.8463 | 0.0 | 5.27 Comm | 0.52013 | 0.52013 | 0.52013 | 0.0 | 3.24 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.0022962 | 0.0022962 | 0.0022962 | 0.0 | 0.01 Other | | 0.9641 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27556 ave 27556 max 27556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27556 Ave neighs/atom = 237.552 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889831 -232.92982 -232.92982 -100.9995 100.67606 20.803496 -424.47806 -232.92982 0 889900 -232.9342 -232.9342 -5.001025 -20.216492 4.624486 0.58893151 -232.9342 0 890000 -232.93432 -232.93432 -0.12087103 0.1041405 -3.066161 2.5994074 -232.93432 0 890100 -232.93433 -232.93433 -0.41448633 -0.92317114 -0.15481626 -0.16547158 -232.93433 0 890200 -232.93433 -232.93433 -0.019228549 -0.14160825 0.16019891 -0.076276303 -232.93433 0 890300 -232.93433 -232.93433 0.016951003 0.062281673 0.12240111 -0.13382978 -232.93433 0 890400 -232.93433 -232.93433 -0.050700666 -0.099042548 -0.073985668 0.020926217 -232.93433 0 890500 -232.93433 -232.93433 0.17382172 0.28169519 0.23607559 0.003694394 -232.93433 0 890600 -232.93433 -232.93433 0.010795893 0.0050243514 0.015520755 0.011842572 -232.93433 0 890700 -232.93433 -232.93433 0.00019828995 -2.4452516e-05 0.00033378647 0.00028553591 -232.93433 0 890800 -232.93433 -232.93433 -2.726456e-05 -6.6443235e-05 9.9683928e-06 -2.5318837e-05 -232.93433 0 890900 -232.93433 -232.93433 5.1829233e-08 -7.0624611e-08 -5.9597785e-08 2.8571009e-07 -232.93433 0 891000 -232.93433 -232.93433 -8.2765383e-10 8.4785716e-10 -1.9801343e-09 -1.3506844e-09 -232.93433 0 891053 -232.93433 -232.93433 1.0731825e-09 3.2794691e-09 -1.2899946e-09 1.2300731e-09 -232.93433 0 Loop time of 17.0721 on 1 procs for 1222 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.929817004 -232.934331779 -232.934331779 Force two-norm initial, final = 0.977775 1.65269e-11 Force max component initial, final = 0.929023 7.17403e-12 Final line search alpha, max atom move = 1 7.17403e-12 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.121 | 15.121 | 15.121 | 0.0 | 88.57 Neigh | 0.62886 | 0.62886 | 0.62886 | 0.0 | 3.68 Comm | 0.20504 | 0.20504 | 0.20504 | 0.0 | 1.20 Output | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.00 Modify | 0.0024672 | 0.0024672 | 0.0024672 | 0.0 | 0.01 Other | | 1.114 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27559 ave 27559 max 27559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27559 Ave neighs/atom = 237.578 Neighbor list builds = 115 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891053 -233.04074 -233.04074 -114.29877 104.92431 23.496639 -471.31726 -233.04074 0 891100 -233.04618 -233.04618 -1.7415546 -2.2867876 0.12079965 -3.0586757 -233.04618 0 891200 -233.04647 -233.04647 -1.7295114 -0.91109136 -3.8420154 -0.43542737 -233.04647 0 891300 -233.04649 -233.04649 -0.046268563 0.10170463 -0.092128826 -0.14838149 -233.04649 0 891400 -233.04649 -233.04649 -0.0086215786 0.0018859456 -0.017266597 -0.010484085 -233.04649 0 891500 -233.04649 -233.04649 -5.0589231e-06 0.0011657525 0.00082007634 -0.0020010056 -233.04649 0 891600 -233.04649 -233.04649 -3.6013571e-07 -4.6167175e-07 -2.589373e-07 -3.5979809e-07 -233.04649 0 891700 -233.04649 -233.04649 5.4880776e-09 1.6206693e-09 9.7797692e-09 5.0637942e-09 -233.04649 0 891798 -233.04649 -233.04649 6.4278452e-10 2.52978e-10 1.223898e-09 4.5147757e-10 -233.04649 0 Loop time of 10.5174 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.040736544 -233.046487803 -233.046487803 Force two-norm initial, final = 1.08304 3.40801e-12 Force max component initial, final = 1.03118 2.67689e-12 Final line search alpha, max atom move = 1 2.67689e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1265 | 9.1265 | 9.1265 | 0.0 | 86.78 Neigh | 0.54695 | 0.54695 | 0.54695 | 0.0 | 5.20 Comm | 0.11678 | 0.11678 | 0.11678 | 0.0 | 1.11 Output | 0.020769 | 0.020769 | 0.020769 | 0.0 | 0.20 Modify | 0.0015192 | 0.0015192 | 0.0015192 | 0.0 | 0.01 Other | | 0.7048 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27563 ave 27563 max 27563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27563 Ave neighs/atom = 237.612 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 : 891798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891798 -233.16353 -233.16353 -127.03089 102.81374 31.559826 -515.46625 -233.16353 0 891800 -233.16398 -233.16398 -61.244712 -86.956667 -84.401991 -12.375479 -233.16398 0 891900 -233.17039 -233.17039 3.0035055 19.014969 -2.460761 -7.5436915 -233.17039 0 892000 -233.17048 -233.17048 2.0532583 4.8101438 -0.98273877 2.33237 -233.17048 0 892100 -233.17048 -233.17048 -0.33683184 -0.79240739 -0.8825297 0.66444156 -233.17048 0 892200 -233.17048 -233.17048 0.08279295 0.17769178 0.12087166 -0.050184597 -233.17048 0 892300 -233.17048 -233.17048 0.040054995 0.030959955 0.0759818 0.013223229 -233.17048 0 892400 -233.17048 -233.17048 0.0016617902 0.0095329669 -0.0032652209 -0.0012823755 -233.17048 0 892500 -233.17048 -233.17048 0.004524084 0.0079914553 -0.0026480989 0.0082288956 -233.17048 0 892600 -233.17048 -233.17048 0.00026922622 0.00021641789 -0.00022800906 0.00081926983 -233.17048 0 892700 -233.17048 -233.17048 3.9161844e-08 3.2420707e-07 -2.0875936e-07 2.037827e-09 -233.17048 0 892800 -233.17048 -233.17048 -3.953386e-09 -5.9620545e-09 -9.9424904e-10 -4.9038543e-09 -233.17048 0 892900 -233.17048 -233.17048 9.6717033e-10 -1.3016289e-08 -4.2548368e-09 2.0172637e-08 -233.17048 0 892991 -233.17048 -233.17048 4.3479259e-10 -2.910378e-09 1.3632594e-09 2.8514964e-09 -233.17048 0 Loop time of 17.0252 on 1 procs for 1193 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.163527243 -233.170478959 -233.170478959 Force two-norm initial, final = 1.17946 9.78192e-12 Force max component initial, final = 1.12734 6.36129e-12 Final line search alpha, max atom move = 1 6.36129e-12 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.394 | 14.394 | 14.394 | 0.0 | 84.54 Neigh | 1.0113 | 1.0113 | 1.0113 | 0.0 | 5.94 Comm | 0.3388 | 0.3388 | 0.3388 | 0.0 | 1.99 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.0023849 | 0.0023849 | 0.0023849 | 0.0 | 0.01 Other | | 1.279 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27573 ave 27573 max 27573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27573 Ave neighs/atom = 237.698 Neighbor list builds = 178 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892991 -233.2948 -233.2948 -128.10325 97.558252 45.727845 -527.59584 -233.2948 0 893000 -233.30026 -233.30026 36.021302 -263.10887 138.45265 232.72013 -233.30026 0 893100 -233.30242 -233.30242 2.601282 5.7822178 0.55375046 1.4678776 -233.30242 0 893200 -233.30246 -233.30246 -2.5168945 0.2504544 0.92791497 -8.7290528 -233.30246 0 893300 -233.30247 -233.30247 0.0014658663 0.043754268 0.0022503176 -0.041606987 -233.30247 0 893400 -233.30247 -233.30247 0.067310473 0.037238232 0.079256399 0.085436789 -233.30247 0 893500 -233.30247 -233.30247 0.0021347434 0.0057893155 0.0018962202 -0.0012813054 -233.30247 0 893600 -233.30247 -233.30247 2.8809127e-05 4.2692664e-05 6.210578e-06 3.752414e-05 -233.30247 0 893700 -233.30247 -233.30247 -4.5953367e-08 -6.6439602e-06 3.0291305e-06 3.4769696e-06 -233.30247 0 893800 -233.30247 -233.30247 1.2083473e-08 -3.2830352e-09 1.3075088e-08 2.6458366e-08 -233.30247 0 893816 -233.30247 -233.30247 -2.6118888e-09 1.1286849e-09 1.5032625e-09 -1.0467614e-08 -233.30247 0 Loop time of 11.7363 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.294798243 -233.302465917 -233.302465917 Force two-norm initial, final = 1.20726 4.30874e-11 Force max component initial, final = 1.15339 2.28871e-11 Final line search alpha, max atom move = 1 2.28871e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9108 | 9.9108 | 9.9108 | 0.0 | 84.45 Neigh | 0.63721 | 0.63721 | 0.63721 | 0.0 | 5.43 Comm | 0.44059 | 0.44059 | 0.44059 | 0.0 | 3.75 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0016222 | 0.0016222 | 0.0016222 | 0.0 | 0.01 Other | | 0.7457 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27597 ave 27597 max 27597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27597 Ave neighs/atom = 237.905 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 : 893816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893816 -233.42931 -233.42931 -126.55045 82.375301 63.239579 -525.26623 -233.42931 0 893900 -233.43691 -233.43691 -9.4522735 -13.387363 -12.582002 -2.3874552 -233.43691 0 894000 -233.43711 -233.43711 0.1739067 0.41884878 3.8021028 -3.6992315 -233.43711 0 894100 -233.43712 -233.43712 -1.1534892 0.19322757 -1.0836978 -2.5699972 -233.43712 0 894200 -233.43713 -233.43713 -1.6244282 -3.724934 1.973148 -3.1214986 -233.43713 0 894300 -233.43713 -233.43713 0.2739683 0.57628793 -0.089055352 0.33467231 -233.43713 0 894400 -233.43713 -233.43713 0.077070902 -0.047955444 0.17274131 0.10642684 -233.43713 0 894500 -233.43713 -233.43713 -0.036620987 0.095386526 -0.15045107 -0.054798413 -233.43713 0 894600 -233.43713 -233.43713 0.0070270561 0.010665086 0.0018770803 0.0085390025 -233.43713 0 894615 -233.43713 -233.43713 -0.0028547785 0.0030886275 -0.022701463 0.0110485 -233.43713 0 Loop time of 12.1317 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 = -233.429307634 -233.437127136 -233.437127136 Force two-norm initial, final = 1.20092 6.68702e-05 Force max component initial, final = 1.14783 4.95893e-05 Final line search alpha, max atom move = 1 4.95893e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8556 | 9.8556 | 9.8556 | 0.0 | 81.24 Neigh | 1.2665 | 1.2665 | 1.2665 | 0.0 | 10.44 Comm | 0.24801 | 0.24801 | 0.24801 | 0.0 | 2.04 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.017905 | 0.017905 | 0.017905 | 0.0 | 0.15 Other | | 0.7433 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27605 ave 27605 max 27605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27605 Ave neighs/atom = 237.974 Neighbor list builds = 234 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 : 894615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894615 -233.56026 -233.56026 -125.43431 49.410691 80.511819 -506.22544 -233.56026 0 894700 -233.56715 -233.56715 3.2837592 -32.161538 -17.442432 59.455247 -233.56715 0 894800 -233.56756 -233.56756 0.14389326 -0.48638393 1.1293017 -0.21123803 -233.56756 0 894900 -233.56757 -233.56757 0.49935294 2.2284342 -1.5660212 0.83564581 -233.56757 0 895000 -233.56757 -233.56757 0.03126822 0.080848972 0.0078141343 0.005141555 -233.56757 0 895100 -233.56757 -233.56757 -0.001956423 0.0021772545 -0.027203001 0.019156478 -233.56757 0 895200 -233.56757 -233.56757 0.00085770551 0.0022811702 -0.0073290014 0.0076209478 -233.56757 0 895300 -233.56757 -233.56757 0.0002071399 0.00015628679 -0.00048292158 0.00094805449 -233.56757 0 895400 -233.56757 -233.56757 -8.4081578e-09 -1.4061404e-08 -1.8323112e-08 7.1600421e-09 -233.56757 0 895500 -233.56757 -233.56757 1.6988434e-08 2.1553956e-08 1.2212295e-08 1.7199051e-08 -233.56757 0 895524 -233.56757 -233.56757 4.7245016e-10 -5.7779992e-10 3.5474525e-10 1.6404052e-09 -233.56757 0 Loop time of 13.3875 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.560263315 -233.567570559 -233.567570559 Force two-norm initial, final = 1.15475 1.0411e-11 Force max component initial, final = 1.10579 3.58401e-12 Final line search alpha, max atom move = 1 3.58401e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.232 | 11.232 | 11.232 | 0.0 | 83.90 Neigh | 1.0421 | 1.0421 | 1.0421 | 0.0 | 7.78 Comm | 0.30095 | 0.30095 | 0.30095 | 0.0 | 2.25 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.022283 | 0.022283 | 0.022283 | 0.0 | 0.17 Other | | 0.7893 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27614 ave 27614 max 27614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27614 Ave neighs/atom = 238.052 Neighbor list builds = 202 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 : 895524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895524 -233.67971 -233.67971 -112.74544 10.80403 102.24691 -451.28727 -233.67971 0 895600 -233.68562 -233.68562 8.3014461 7.6897008 5.7832827 11.431355 -233.68562 0 895700 -233.68569 -233.68569 -0.35624376 -0.55808422 -0.18381269 -0.32683437 -233.68569 0 895800 -233.68569 -233.68569 1.3511308 1.1595616 1.1927441 1.7010868 -233.68569 0 895900 -233.68569 -233.68569 -0.0085329428 -0.0039956783 -0.00091882136 -0.020684329 -233.68569 0 896000 -233.68569 -233.68569 -0.0085748208 0.018029726 -0.026139903 -0.017614286 -233.68569 0 896100 -233.68569 -233.68569 -0.0075922498 -0.0064664144 -0.0092541456 -0.0070561894 -233.68569 0 896174 -233.68569 -233.68569 -8.8344091e-05 -0.00041164784 0.00051501512 -0.00036839956 -233.68569 0 Loop time of 9.4376 on 1 procs for 650 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.679712713 -233.685690152 -233.685690152 Force two-norm initial, final = 1.03784 1.76507e-06 Force max component initial, final = 0.985427 1.12412e-06 Final line search alpha, max atom move = 1 1.12412e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8629 | 7.8629 | 7.8629 | 0.0 | 83.31 Neigh | 0.68711 | 0.68711 | 0.68711 | 0.0 | 7.28 Comm | 0.28077 | 0.28077 | 0.28077 | 0.0 | 2.98 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0012798 | 0.0012798 | 0.0012798 | 0.0 | 0.01 Other | | 0.6053 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27615 ave 27615 max 27615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27615 Ave neighs/atom = 238.06 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896174 -233.77924 -233.77924 -91.994181 -35.110709 127.67551 -368.54735 -233.77924 0 896200 -233.78299 -233.78299 -7.4643923 -14.832018 -12.853007 5.2918483 -233.78299 0 896300 -233.7833 -233.7833 -5.0846749 -1.2732683 -8.8598775 -5.1208789 -233.7833 0 896400 -233.78332 -233.78332 0.014454413 -0.013087475 -0.072204417 0.12865513 -233.78332 0 896500 -233.78332 -233.78332 -0.03062555 0.1671381 -0.2441743 -0.014840444 -233.78332 0 896598 -233.78332 -233.78332 -8.6644824e-05 -0.00058536826 0.0009713121 -0.00064587831 -233.78332 0 Loop time of 6.24628 on 1 procs for 424 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.779239609 -233.783316572 -233.783316572 Force two-norm initial, final = 0.876889 2.85468e-06 Force max component initial, final = 0.804504 2.1194e-06 Final line search alpha, max atom move = 1 2.1194e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2572 | 5.2572 | 5.2572 | 0.0 | 84.17 Neigh | 0.47778 | 0.47778 | 0.47778 | 0.0 | 7.65 Comm | 0.14487 | 0.14487 | 0.14487 | 0.0 | 2.32 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.041699 | 0.041699 | 0.041699 | 0.0 | 0.67 Other | | 0.3246 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27623 ave 27623 max 27623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27623 Ave neighs/atom = 238.129 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896598 -233.85172 -233.85172 -67.910519 -88.559745 150.5382 -265.71001 -233.85172 0 896600 -233.8519 -233.8519 -31.094311 -37.234116 -49.411531 -6.637286 -233.8519 0 896700 -233.85384 -233.85384 -2.0406959 5.8001837 -8.5338184 -3.388453 -233.85384 0 896800 -233.8539 -233.8539 -3.8179282 -2.66998 -4.6734956 -4.1103092 -233.8539 0 896900 -233.8539 -233.8539 1.3961709 1.2906796 1.5625664 1.3352668 -233.8539 0 897000 -233.8539 -233.8539 0.098520421 -0.27386421 0.60327881 -0.033853337 -233.8539 0 897100 -233.8539 -233.8539 0.071542167 0.36494477 -0.026648404 -0.12366987 -233.8539 0 897200 -233.8539 -233.8539 0.0068042974 0.025283552 -0.016423316 0.011552657 -233.8539 0 897300 -233.8539 -233.8539 0.0023439352 0.0030496881 0.0036103701 0.00037174745 -233.8539 0 897400 -233.8539 -233.8539 1.4056122e-06 1.3221314e-06 2.134622e-06 7.6008307e-07 -233.8539 0 897500 -233.8539 -233.8539 -1.9212971e-08 -1.7770371e-07 -2.5851042e-07 3.7857521e-07 -233.8539 0 897599 -233.8539 -233.8539 1.1965089e-10 1.6712531e-10 8.4965437e-10 -6.57827e-10 -233.8539 0 Loop time of 14.2804 on 1 procs for 1001 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.851721305 -233.853903182 -233.853903182 Force two-norm initial, final = 0.70836 4.09395e-12 Force max component initial, final = 0.57988 1.85349e-12 Final line search alpha, max atom move = 1 1.85349e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.137 | 12.137 | 12.137 | 0.0 | 84.99 Neigh | 0.83183 | 0.83183 | 0.83183 | 0.0 | 5.82 Comm | 0.37119 | 0.37119 | 0.37119 | 0.0 | 2.60 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.022442 | 0.022442 | 0.022442 | 0.0 | 0.16 Other | | 0.9173 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27631 ave 27631 max 27631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27631 Ave neighs/atom = 238.198 Neighbor list builds = 150 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897599 -233.89315 -233.89315 -41.135805 -138.3073 166.76945 -151.86956 -233.89315 0 897600 -233.89327 -233.89327 42.056185 13.898242 52.034324 60.235989 -233.89327 0 897700 -233.89394 -233.89394 -9.009435 -2.9441833 -22.660594 -1.4235276 -233.89394 0 897800 -233.89395 -233.89395 0.042357894 -0.78640768 -0.44375642 1.3572378 -233.89395 0 897900 -233.89395 -233.89395 -0.76951171 -1.4344024 0.27922109 -1.1533538 -233.89395 0 898000 -233.89395 -233.89395 0.04298662 0.19072163 0.096118393 -0.15788016 -233.89395 0 898100 -233.89395 -233.89395 -0.023536918 -0.071550417 0.018290443 -0.017350781 -233.89395 0 898200 -233.89395 -233.89395 0.0015330721 0.0011947922 0.0011204978 0.0022839262 -233.89395 0 898300 -233.89395 -233.89395 -4.8296448e-06 -1.8438183e-05 -5.7437919e-05 6.1387167e-05 -233.89395 0 898400 -233.89395 -233.89395 -2.7234973e-08 -1.0278111e-07 -2.201236e-07 2.4119979e-07 -233.89395 0 898500 -233.89395 -233.89395 -1.2780452e-08 -2.7551452e-08 -4.8025782e-10 -1.0309646e-08 -233.89395 0 898514 -233.89395 -233.89395 -1.4710701e-09 -1.0903153e-09 -1.3695907e-09 -1.9533044e-09 -233.89395 0 Loop time of 12.7787 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.893146065 -233.893948799 -233.893948799 Force two-norm initial, final = 0.583201 1.32878e-11 Force max component initial, final = 0.363893 4.26247e-12 Final line search alpha, max atom move = 1 4.26247e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.077 | 11.077 | 11.077 | 0.0 | 86.69 Neigh | 0.60117 | 0.60117 | 0.60117 | 0.0 | 4.70 Comm | 0.39088 | 0.39088 | 0.39088 | 0.0 | 3.06 Output | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.00 Modify | 0.0018058 | 0.0018058 | 0.0018058 | 0.0 | 0.01 Other | | 0.7071 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27636 ave 27636 max 27636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27636 Ave neighs/atom = 238.241 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898514 -233.90388 -233.90388 -10.090737 -172.21121 179.28142 -37.342417 -233.90388 0 898600 -233.90407 -233.90407 -0.66264962 -0.49892578 -2.0663568 0.57733376 -233.90407 0 898700 -233.90407 -233.90407 -0.3354257 0.0016750305 0.020182455 -1.0281346 -233.90407 0 898800 -233.90407 -233.90407 -0.83550335 -0.39605994 -0.86985456 -1.2405956 -233.90407 0 898900 -233.90407 -233.90407 0.32183265 0.62609847 0.05393351 0.28546596 -233.90407 0 899000 -233.90407 -233.90407 0.047293337 0.060471399 0.045420725 0.035987887 -233.90407 0 899100 -233.90407 -233.90407 6.329917e-05 4.7676685e-05 7.6395356e-05 6.582547e-05 -233.90407 0 899200 -233.90407 -233.90407 9.5920662e-07 -3.738072e-07 4.6137898e-07 2.7900481e-06 -233.90407 0 899300 -233.90407 -233.90407 -2.1407728e-09 -8.0937181e-08 1.2150473e-07 -4.6989864e-08 -233.90407 0 899379 -233.90407 -233.90407 3.5265377e-09 4.6084757e-09 3.2611879e-09 2.7099494e-09 -233.90407 0 Loop time of 11.6882 on 1 procs for 865 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.903882285 -233.904071385 -233.904071385 Force two-norm initial, final = 0.549073 2.11565e-11 Force max component initial, final = 0.391155 1.00576e-11 Final line search alpha, max atom move = 1 1.00576e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.465 | 10.465 | 10.465 | 0.0 | 89.54 Neigh | 0.16849 | 0.16849 | 0.16849 | 0.0 | 1.44 Comm | 0.22807 | 0.22807 | 0.22807 | 0.0 | 1.95 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.022115 | 0.022115 | 0.022115 | 0.0 | 0.19 Other | | 0.8039 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27628 ave 27628 max 27628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27628 Ave neighs/atom = 238.172 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899379 -233.88865 -233.88865 15.303377 -195.6182 182.63077 58.897558 -233.88865 0 899400 -233.88889 -233.88889 -0.22447244 -1.8251268 0.75380124 0.39790827 -233.88889 0 899500 -233.88891 -233.88891 -0.34231247 1.6363088 -1.220779 -1.4424672 -233.88891 0 899600 -233.88891 -233.88891 -0.026494085 0.012764468 -0.11298843 0.020741708 -233.88891 0 899700 -233.88891 -233.88891 -7.3457912e-05 -0.0018610743 0.0021631758 -0.00052247527 -233.88891 0 899800 -233.88891 -233.88891 -2.9277973e-07 -2.9332791e-07 -3.0337014e-07 -2.8164113e-07 -233.88891 0 899900 -233.88891 -233.88891 1.6565323e-08 1.0788576e-07 -1.4665987e-07 8.8470079e-08 -233.88891 0 900000 -233.88891 -233.88891 -5.3517772e-10 -1.1441508e-09 1.7359563e-09 -2.1973387e-09 -233.88891 0 900100 -233.88891 -233.88891 -4.8720704e-10 -8.7028407e-10 -3.2710777e-09 2.6797407e-09 -233.88891 0 900191 -233.88891 -233.88891 -7.8843299e-10 -1.4010052e-09 -1.0490767e-09 8.4782907e-11 -233.88891 0 Loop time of 11.0916 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.888650269 -233.888906162 -233.888906162 Force two-norm initial, final = 0.598831 3.99499e-12 Force max component initial, final = 0.426788 3.05782e-12 Final line search alpha, max atom move = 1 3.05782e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9929 | 9.9929 | 9.9929 | 0.0 | 90.10 Neigh | 0.18065 | 0.18065 | 0.18065 | 0.0 | 1.63 Comm | 0.23064 | 0.23064 | 0.23064 | 0.0 | 2.08 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0016024 | 0.0016024 | 0.0016024 | 0.0 | 0.01 Other | | 0.6854 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27619 ave 27619 max 27619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27619 Ave neighs/atom = 238.095 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 : 900191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900191 -233.85498 -233.85498 34.04106 -203.1958 176.35954 128.95944 -233.85498 0 900200 -233.85546 -233.85546 36.033941 53.042313 86.536478 -31.476967 -233.85546 0 900300 -233.8556 -233.8556 0.81968249 -0.2890719 0.79607221 1.9520472 -233.8556 0 900400 -233.8556 -233.8556 0.18622148 0.68887795 0.24050354 -0.37071706 -233.8556 0 900500 -233.8556 -233.8556 0.28048328 0.40358286 1.1496908 -0.71182378 -233.8556 0 900600 -233.8556 -233.8556 -0.0043728548 0.00042375177 0.025588063 -0.039130379 -233.8556 0 900700 -233.8556 -233.8556 -0.0010111081 -0.0045043337 0.0074178629 -0.0059468534 -233.8556 0 900711 -233.8556 -233.8556 0.0103892 0.021911823 -0.00021385835 0.0094696344 -233.8556 0 Loop time of 7.3098 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 = -233.854981048 -233.85559829 -233.85559829 Force two-norm initial, final = 0.654705 5.2191e-05 Force max component initial, final = 0.443336 4.78286e-05 Final line search alpha, max atom move = 1 4.78286e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2372 | 6.2372 | 6.2372 | 0.0 | 85.33 Neigh | 0.2748 | 0.2748 | 0.2748 | 0.0 | 3.76 Comm | 0.2445 | 0.2445 | 0.2445 | 0.0 | 3.34 Output | 0.016571 | 0.016571 | 0.016571 | 0.0 | 0.23 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.01 Other | | 0.5357 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27764 ave 27764 max 27764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27764 Ave neighs/atom = 239.345 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 : 900711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900711 -233.81128 -233.81128 43.911769 -200.38995 163.3601 168.76515 -233.81128 0 900800 -233.8122 -233.8122 -0.72016576 0.35626765 1.3330707 -3.8498356 -233.8122 0 900900 -233.81221 -233.81221 -0.32016994 -0.36536579 -0.72312677 0.12798276 -233.81221 0 901000 -233.81221 -233.81221 -0.0028627096 -0.11743896 -0.017668487 0.12651932 -233.81221 0 901100 -233.81221 -233.81221 0.005973819 0.0066515571 -0.078196153 0.089466053 -233.81221 0 901200 -233.81221 -233.81221 0.0015907588 0.014338634 0.0035626832 -0.01312904 -233.81221 0 901300 -233.81221 -233.81221 9.4904675e-06 8.7989279e-05 -4.7467712e-05 -1.2050165e-05 -233.81221 0 901390 -233.81221 -233.81221 7.5019323e-07 4.0050708e-05 -3.6406986e-06 -3.4159429e-05 -233.81221 0 Loop time of 9.57457 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.811284556 -233.812205749 -233.812205749 Force two-norm initial, final = 0.679717 1.16391e-07 Force max component initial, final = 0.437249 8.7429e-08 Final line search alpha, max atom move = 1 8.7429e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0261 | 8.0261 | 8.0261 | 0.0 | 83.83 Neigh | 0.45095 | 0.45095 | 0.45095 | 0.0 | 4.71 Comm | 0.21774 | 0.21774 | 0.21774 | 0.0 | 2.27 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.021677 | 0.021677 | 0.021677 | 0.0 | 0.23 Other | | 0.8578 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27798 ave 27798 max 27798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27798 Ave neighs/atom = 239.638 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901390 -233.76523 -233.76523 45.148252 -184.01641 140.99688 178.4643 -233.76523 0 901400 -233.76598 -233.76598 -28.551126 -79.173296 59.419427 -65.899509 -233.76598 0 901500 -233.7662 -233.7662 -0.77491137 -0.64304971 -0.38479336 -1.296891 -233.7662 0 901600 -233.76621 -233.76621 -0.46463965 -2.5836597 0.26464454 0.92509624 -233.76621 0 901700 -233.76621 -233.76621 0.22185747 0.32630826 0.26802568 0.07123848 -233.76621 0 901800 -233.76621 -233.76621 -0.0096651459 0.058065081 -0.017511566 -0.069548953 -233.76621 0 901900 -233.76621 -233.76621 -5.3412806e-05 2.384572e-05 -0.00013361314 -5.0470998e-05 -233.76621 0 902000 -233.76621 -233.76621 -9.8975973e-07 1.1163249e-06 -5.5300045e-07 -3.5326036e-06 -233.76621 0 902100 -233.76621 -233.76621 6.5876182e-08 9.9280089e-08 6.8396616e-08 2.9951842e-08 -233.76621 0 902200 -233.76621 -233.76621 -1.3141801e-08 2.0055947e-08 -1.5651029e-08 -4.3830322e-08 -233.76621 0 902300 -233.76621 -233.76621 -2.2389933e-09 8.8556193e-10 -4.8115365e-09 -2.7910054e-09 -233.76621 0 902311 -233.76621 -233.76621 1.5630939e-09 3.5936582e-09 2.5361103e-09 -1.4404866e-09 -233.76621 0 Loop time of 12.6828 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.765228178 -233.766210436 -233.766210436 Force two-norm initial, final = 0.645572 1.51632e-11 Force max component initial, final = 0.401564 7.84531e-12 Final line search alpha, max atom move = 1 7.84531e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.103 | 11.103 | 11.103 | 0.0 | 87.54 Neigh | 0.33022 | 0.33022 | 0.33022 | 0.0 | 2.60 Comm | 0.2831 | 0.2831 | 0.2831 | 0.0 | 2.23 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.00 Modify | 0.022325 | 0.022325 | 0.022325 | 0.0 | 0.18 Other | | 0.9438 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27806 ave 27806 max 27806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27806 Ave neighs/atom = 239.707 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 : 902311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902311 -233.72283 -233.72283 41.783258 -150.09598 113.52379 161.92196 -233.72283 0 902400 -233.72363 -233.72363 -2.8170645 -0.92376457 -5.0110445 -2.5163843 -233.72363 0 902500 -233.72364 -233.72364 -5.6295385 -2.6996264 -3.9317827 -10.257206 -233.72364 0 902600 -233.72365 -233.72365 -0.087225712 -0.17788875 0.0069607398 -0.09074912 -233.72365 0 902700 -233.72365 -233.72365 0.002561931 -0.012354098 0.018922659 0.0011172323 -233.72365 0 902800 -233.72365 -233.72365 -0.0061816698 -0.0064333378 -0.0057666784 -0.0063449933 -233.72365 0 902900 -233.72365 -233.72365 0.0027092227 0.0025407271 0.0035669428 0.0020199981 -233.72365 0 903000 -233.72365 -233.72365 0.0011515486 0.0044873498 -0.0030217387 0.0019890347 -233.72365 0 903100 -233.72365 -233.72365 2.2664828e-07 9.5440447e-06 -9.5444165e-06 6.8031656e-07 -233.72365 0 903200 -233.72365 -233.72365 -2.302979e-09 6.3244617e-09 -3.4997818e-09 -9.7336167e-09 -233.72365 0 903300 -233.72365 -233.72365 2.7725981e-08 1.2143549e-08 9.9668085e-08 -2.8633691e-08 -233.72365 0 903354 -233.72365 -233.72365 4.3672132e-10 5.3026159e-10 3.6110348e-10 4.1879889e-10 -233.72365 0 Loop time of 14.4201 on 1 procs for 1043 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.722833719 -233.72364545 -233.72364545 Force two-norm initial, final = 0.549033 2.53547e-12 Force max component initial, final = 0.353387 1.15766e-12 Final line search alpha, max atom move = 1 1.15766e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.581 | 12.581 | 12.581 | 0.0 | 87.24 Neigh | 0.37957 | 0.37957 | 0.37957 | 0.0 | 2.63 Comm | 0.34759 | 0.34759 | 0.34759 | 0.0 | 2.41 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.0021431 | 0.0021431 | 0.0021431 | 0.0 | 0.01 Other | | 1.11 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27805 ave 27805 max 27805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27805 Ave neighs/atom = 239.698 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 : 903354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903354 -233.68853 -233.68853 34.444903 -115.2814 84.022174 134.59393 -233.68853 0 903400 -233.68904 -233.68904 -0.47457955 0.12449427 -0.61306081 -0.93517212 -233.68904 0 903500 -233.68907 -233.68907 0.55795833 0.33897902 0.74859394 0.58630203 -233.68907 0 903600 -233.68907 -233.68907 -0.23163439 0.062006858 -0.93946273 0.18255269 -233.68907 0 903700 -233.68907 -233.68907 -0.31566216 -0.45705757 -0.097970544 -0.39195835 -233.68907 0 903800 -233.68907 -233.68907 0.0026387839 0.011556646 0.0058618067 -0.0095021009 -233.68907 0 903900 -233.68907 -233.68907 -0.00010714618 -0.00021372051 -0.0034492488 0.0033415307 -233.68907 0 904000 -233.68907 -233.68907 -0.00056378859 0.0017780156 0.0034204353 -0.0068898167 -233.68907 0 904100 -233.68907 -233.68907 2.6794903e-06 6.004097e-08 8.4494602e-06 -4.7103032e-07 -233.68907 0 904200 -233.68907 -233.68907 7.6622964e-08 8.200027e-08 8.6627985e-08 6.1240638e-08 -233.68907 0 904294 -233.68907 -233.68907 1.8394586e-08 2.1921626e-08 2.2851294e-09 3.0977002e-08 -233.68907 0 Loop time of 12.9336 on 1 procs for 940 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 = -233.688530914 -233.68906836 -233.68906836 Force two-norm initial, final = 0.434107 8.47754e-11 Force max component initial, final = 0.293775 6.76089e-11 Final line search alpha, max atom move = 1 6.76089e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.271 | 11.271 | 11.271 | 0.0 | 87.14 Neigh | 0.37655 | 0.37655 | 0.37655 | 0.0 | 2.91 Comm | 0.40597 | 0.40597 | 0.40597 | 0.0 | 3.14 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0019121 | 0.0019121 | 0.0019121 | 0.0 | 0.01 Other | | 0.8778 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27817 ave 27817 max 27817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27817 Ave neighs/atom = 239.802 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 : 904294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904294 -233.66535 -233.66535 22.046584 -74.907541 54.276495 86.770799 -233.66535 0 904300 -233.66552 -233.66552 -7.36551 -11.136819 -4.3893101 -6.5704008 -233.66552 0 904400 -233.66559 -233.66559 -0.53225406 0.84440106 -1.0195042 -1.4216591 -233.66559 0 904500 -233.66559 -233.66559 -0.51330811 -0.0055628127 -1.0430999 -0.49126165 -233.66559 0 904600 -233.66559 -233.66559 0.56755987 1.1507035 -0.03745641 0.58943254 -233.66559 0 904700 -233.66559 -233.66559 0.0083568556 -0.051087913 0.037957854 0.038200626 -233.66559 0 904800 -233.66559 -233.66559 0.00081994604 0.0006769114 0.0009670978 0.0008158289 -233.66559 0 904900 -233.66559 -233.66559 -0.00047482177 -0.00022458214 -0.00071904429 -0.00048083887 -233.66559 0 905000 -233.66559 -233.66559 1.777043e-06 1.7518839e-06 2.4394702e-06 1.139775e-06 -233.66559 0 905100 -233.66559 -233.66559 -3.8802172e-10 -1.0790629e-09 4.0983904e-09 -4.1833927e-09 -233.66559 0 905149 -233.66559 -233.66559 -1.5899567e-09 -1.3471201e-09 -2.3402053e-09 -1.0825449e-09 -233.66559 0 Loop time of 11.6941 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.665349236 -233.665588612 -233.665588612 Force two-norm initial, final = 0.281142 1.02723e-11 Force max component initial, final = 0.18941 5.10831e-12 Final line search alpha, max atom move = 1 5.10831e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.274 | 10.274 | 10.274 | 0.0 | 87.86 Neigh | 0.21202 | 0.21202 | 0.21202 | 0.0 | 1.81 Comm | 0.32695 | 0.32695 | 0.32695 | 0.0 | 2.80 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.0017221 | 0.0017221 | 0.0017221 | 0.0 | 0.01 Other | | 0.8786 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27855 ave 27855 max 27855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27855 Ave neighs/atom = 240.129 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 : 905149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905149 -233.65513 -233.65513 11.846614 -32.304128 25.41271 42.43126 -233.65513 0 905200 -233.65519 -233.65519 0.84852764 2.0621919 0.42169565 0.061695344 -233.65519 0 905300 -233.65519 -233.65519 -0.10118753 -0.11860093 -0.17905233 -0.0059093225 -233.65519 0 905400 -233.65519 -233.65519 -0.069124983 -0.11879651 -0.09489657 0.0063181359 -233.65519 0 905500 -233.65519 -233.65519 -0.036224722 -0.044271461 -0.051414368 -0.012988337 -233.65519 0 905600 -233.65519 -233.65519 -0.0084441995 -0.0053454322 -0.0096562027 -0.010330964 -233.65519 0 905612 -233.65519 -233.65519 -0.011519378 -0.012151397 -0.006420457 -0.015986279 -233.65519 0 Loop time of 6.33949 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.655130938 -233.655187752 -233.655187752 Force two-norm initial, final = 0.131024 4.64326e-05 Force max component initial, final = 0.0926273 3.48974e-05 Final line search alpha, max atom move = 1 3.48974e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5522 | 5.5522 | 5.5522 | 0.0 | 87.58 Neigh | 0.077618 | 0.077618 | 0.077618 | 0.0 | 1.22 Comm | 0.18174 | 0.18174 | 0.18174 | 0.0 | 2.87 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.021421 | 0.021421 | 0.021421 | 0.0 | 0.34 Other | | 0.5064 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27853 ave 27853 max 27853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27853 Ave neighs/atom = 240.112 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 : 905612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905612 -233.65876 -233.65876 0.67480871 18.666415 -7.0629702 -9.5790189 -233.65876 0 905700 -233.65877 -233.65877 -0.1355051 -0.2334771 -0.69207304 0.51903483 -233.65877 0 905800 -233.65877 -233.65877 0.11178948 -0.12232897 0.21989277 0.23780463 -233.65877 0 905900 -233.65877 -233.65877 0.0051292874 -0.0078082589 0.022592652 0.00060346929 -233.65877 0 906000 -233.65877 -233.65877 0.0017112252 0.0016001007 0.001805399 0.0017281758 -233.65877 0 906100 -233.65877 -233.65877 -1.4562518e-08 -1.2888848e-06 1.2373447e-06 7.8525443e-09 -233.65877 0 906200 -233.65877 -233.65877 -3.9393718e-09 -1.0030704e-08 -1.0889629e-09 -6.9844813e-10 -233.65877 0 906300 -233.65877 -233.65877 6.3425533e-09 -1.7995045e-08 6.9780755e-09 3.004463e-08 -233.65877 0 906367 -233.65877 -233.65877 -3.9821552e-10 1.0190051e-09 -1.5978002e-09 -6.1585148e-10 -233.65877 0 Loop time of 10.1601 on 1 procs for 755 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.658761592 -233.65877096 -233.65877096 Force two-norm initial, final = 0.0493534 4.75969e-12 Force max component initial, final = 0.0407499 3.48815e-12 Final line search alpha, max atom move = 1 3.48815e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1611 | 9.1611 | 9.1611 | 0.0 | 90.17 Neigh | 0.007385 | 0.007385 | 0.007385 | 0.0 | 0.07 Comm | 0.17629 | 0.17629 | 0.17629 | 0.0 | 1.74 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0015562 | 0.0015562 | 0.0015562 | 0.0 | 0.02 Other | | 0.8134 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 906367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906367 -233.67598 -233.67598 -14.407863 57.00646 -37.839144 -62.390903 -233.67598 0 906400 -233.6761 -233.6761 2.8628832 -3.2223527 1.05271 10.758292 -233.6761 0 906500 -233.67611 -233.67611 1.8553052 1.2026291 1.4724008 2.8908858 -233.67611 0 906600 -233.67611 -233.67611 -0.34713708 0.16846341 -0.16905512 -1.0408195 -233.67611 0 906700 -233.67611 -233.67611 0.57918637 0.21857514 0.6208475 0.89813646 -233.67611 0 906800 -233.67611 -233.67611 -0.15956795 -0.21386669 -0.064899152 -0.199938 -233.67611 0 906900 -233.67611 -233.67611 0.030943207 0.017094561 0.15692358 -0.081188521 -233.67611 0 907000 -233.67611 -233.67611 0.032011731 0.034779693 0.078937156 -0.017681656 -233.67611 0 907100 -233.67611 -233.67611 0.010668258 0.014282688 -0.0042871229 0.022009208 -233.67611 0 907200 -233.67611 -233.67611 -0.00039573912 0.0044341712 -0.0018212422 -0.0038001463 -233.67611 0 907300 -233.67611 -233.67611 -2.9477051e-05 -0.00011971776 -6.4979914e-05 9.6266524e-05 -233.67611 0 907400 -233.67611 -233.67611 -1.0520485e-05 -2.9090844e-06 -1.9016766e-05 -9.6356052e-06 -233.67611 0 907416 -233.67611 -233.67611 -5.6929185e-07 4.8779065e-09 -1.0227837e-06 -6.8996975e-07 -233.67611 0 Loop time of 14.3127 on 1 procs for 1049 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.675984133 -233.676113896 -233.676113896 Force two-norm initial, final = 0.205164 3.89708e-09 Force max component initial, final = 0.136203 2.23282e-09 Final line search alpha, max atom move = 1 2.23282e-09 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.644 | 12.644 | 12.644 | 0.0 | 88.34 Neigh | 0.24598 | 0.24598 | 0.24598 | 0.0 | 1.72 Comm | 0.32548 | 0.32548 | 0.32548 | 0.0 | 2.27 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.00 Modify | 0.018467 | 0.018467 | 0.018467 | 0.0 | 0.13 Other | | 1.078 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 907416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907416 -233.70534 -233.70534 -31.071813 89.420105 -68.278279 -114.35726 -233.70534 0 907500 -233.70572 -233.70572 1.9349165 0.48170226 3.7619887 1.5610585 -233.70572 0 907600 -233.70572 -233.70572 0.40280715 -1.4113085 0.9509827 1.6687472 -233.70572 0 907700 -233.70572 -233.70572 0.082760094 0.044828601 0.054884079 0.1485676 -233.70572 0 907800 -233.70572 -233.70572 -0.010880632 -0.029168119 0.0032327959 -0.0067065729 -233.70572 0 907900 -233.70572 -233.70572 0.00014028635 0.00011181347 0.00017952143 0.00012952415 -233.70572 0 908000 -233.70572 -233.70572 -2.3507106e-09 -1.336125e-08 3.0867958e-08 -2.455884e-08 -233.70572 0 908058 -233.70572 -233.70572 -9.7279201e-10 -6.2901068e-09 1.2986993e-10 3.2418608e-09 -233.70572 0 Loop time of 8.85287 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.705338165 -233.705722893 -233.705722893 Force two-norm initial, final = 0.355237 2.85354e-11 Force max component initial, final = 0.249639 1.37282e-11 Final line search alpha, max atom move = 1 1.37282e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7698 | 7.7698 | 7.7698 | 0.0 | 87.77 Neigh | 0.27286 | 0.27286 | 0.27286 | 0.0 | 3.08 Comm | 0.2505 | 0.2505 | 0.2505 | 0.0 | 2.83 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0012999 | 0.0012999 | 0.0012999 | 0.0 | 0.01 Other | | 0.5581 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27887 ave 27887 max 27887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27887 Ave neighs/atom = 240.405 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 : 908058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908058 -233.74426 -233.74426 -42.142329 125.59623 -97.780991 -154.24223 -233.74426 0 908100 -233.74492 -233.74492 -11.373838 -7.9742387 -18.071153 -8.0761225 -233.74492 0 908200 -233.74495 -233.74495 0.18830416 0.47478411 0.12937455 -0.039246171 -233.74495 0 908300 -233.74495 -233.74495 -0.11028409 -0.17691399 -0.22816519 0.074226906 -233.74495 0 908400 -233.74496 -233.74496 -0.022021715 0.011939963 -0.077358461 -0.00064664721 -233.74496 0 908500 -233.74496 -233.74496 7.2467629e-06 2.3963722e-06 3.1854663e-06 1.615845e-05 -233.74496 0 908600 -233.74496 -233.74496 4.6991575e-07 7.088302e-07 1.2821184e-07 5.7270522e-07 -233.74496 0 908700 -233.74496 -233.74496 -6.6452779e-09 3.3786488e-09 -2.1107695e-08 -2.206788e-09 -233.74496 0 908800 -233.74496 -233.74496 -9.6654345e-10 -1.3506307e-09 2.9597379e-10 -1.8449734e-09 -233.74496 0 908822 -233.74496 -233.74496 -1.7581997e-09 -2.4120507e-09 1.3435519e-09 -4.2061003e-09 -233.74496 0 Loop time of 10.6764 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 = -233.744264286 -233.744955013 -233.744955013 Force two-norm initial, final = 0.490234 1.15053e-11 Force max component initial, final = 0.33668 9.18169e-12 Final line search alpha, max atom move = 1 9.18169e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.183 | 9.183 | 9.183 | 0.0 | 86.01 Neigh | 0.38512 | 0.38512 | 0.38512 | 0.0 | 3.61 Comm | 0.39416 | 0.39416 | 0.39416 | 0.0 | 3.69 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.022013 | 0.022013 | 0.022013 | 0.0 | 0.21 Other | | 0.6918 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 908822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908822 -233.78907 -233.78907 -44.93693 157.13858 -122.10775 -169.84162 -233.78907 0 908900 -233.78996 -233.78996 -10.173799 -15.471837 0.67431149 -15.723873 -233.78996 0 909000 -233.78998 -233.78998 -0.08085166 -0.97323698 0.35782757 0.37285444 -233.78998 0 909100 -233.78998 -233.78998 0.010704249 -0.086986832 -0.081374607 0.20047418 -233.78998 0 909200 -233.78998 -233.78998 -0.0040889808 -0.007779174 -0.0024091256 -0.0020786428 -233.78998 0 909300 -233.78998 -233.78998 -0.0088008836 -0.0013474871 -0.015848898 -0.0092062655 -233.78998 0 909400 -233.78998 -233.78998 -3.6171577e-05 0.00013778523 0.00011677425 -0.00036307421 -233.78998 0 909500 -233.78998 -233.78998 -1.1806418e-06 -1.4664999e-06 -7.8471292e-07 -1.2907125e-06 -233.78998 0 909600 -233.78998 -233.78998 3.0104774e-09 -1.9952322e-10 -3.2154807e-08 4.1385763e-08 -233.78998 0 909687 -233.78998 -233.78998 3.1770809e-11 -8.4526332e-10 2.8099135e-10 6.595844e-10 -233.78998 0 Loop time of 11.8936 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.789071736 -233.789975496 -233.789975496 Force two-norm initial, final = 0.578128 3.99534e-12 Force max component initial, final = 0.370691 1.84416e-12 Final line search alpha, max atom move = 1 1.84416e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.552 | 10.552 | 10.552 | 0.0 | 88.72 Neigh | 0.29113 | 0.29113 | 0.29113 | 0.0 | 2.45 Comm | 0.30418 | 0.30418 | 0.30418 | 0.0 | 2.56 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.001704 | 0.001704 | 0.001704 | 0.0 | 0.01 Other | | 0.7441 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909687 -233.83457 -233.83457 -45.936839 184.44521 -146.11181 -176.14392 -233.83457 0 909700 -233.83535 -233.83535 -2.0876797 9.4942761 -10.827943 -4.929372 -233.83535 0 909800 -233.83554 -233.83554 0.20885671 1.1098867 -0.25983447 -0.22348208 -233.83554 0 909900 -233.83555 -233.83555 -0.13878212 -0.058219479 -0.12449024 -0.23363663 -233.83555 0 910000 -233.83555 -233.83555 0.090873897 -0.0060120287 0.17496967 0.10366405 -233.83555 0 910100 -233.83555 -233.83555 0.00018811744 -0.0003780091 -0.0013009619 0.0022433234 -233.83555 0 910200 -233.83555 -233.83555 -3.878295e-07 -3.6065288e-07 -4.3144071e-07 -3.7139491e-07 -233.83555 0 910230 -233.83555 -233.83555 3.945081e-09 -1.9907475e-08 3.7983319e-08 -6.2406003e-09 -233.83555 0 Loop time of 7.66964 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.834570962 -233.835547055 -233.835547055 Force two-norm initial, final = 0.647956 1.02937e-10 Force max component initial, final = 0.402519 8.2901e-11 Final line search alpha, max atom move = 1 8.2901e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5575 | 6.5575 | 6.5575 | 0.0 | 85.50 Neigh | 0.3608 | 0.3608 | 0.3608 | 0.0 | 4.70 Comm | 0.15323 | 0.15323 | 0.15323 | 0.0 | 2.00 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.021597 | 0.021597 | 0.021597 | 0.0 | 0.28 Other | | 0.5763 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 Neighbor list builds = 73 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910230 -233.87417 -233.87417 -38.732135 195.3113 -164.10829 -147.39942 -233.87417 0 910300 -233.87493 -233.87493 -0.72969936 -0.40019981 -1.2904767 -0.49842159 -233.87493 0 910400 -233.87494 -233.87494 1.2105934 0.49891322 0.2134623 2.9194048 -233.87494 0 910500 -233.87494 -233.87494 -0.43364384 -0.22555936 -0.88747741 -0.18789474 -233.87494 0 910600 -233.87494 -233.87494 0.31310323 0.51898827 -2.234 2.6543214 -233.87494 0 910700 -233.87494 -233.87494 -0.016934551 -0.054619272 -0.034233304 0.038048924 -233.87494 0 910800 -233.87494 -233.87494 -0.0070303523 -0.023180963 -0.0040885216 0.0061784271 -233.87494 0 910900 -233.87494 -233.87494 -0.022310651 -0.024070837 -0.0280864 -0.014774717 -233.87494 0 911000 -233.87494 -233.87494 0.0034996695 0.0035602409 0.0039498261 0.0029889416 -233.87494 0 911100 -233.87494 -233.87494 -8.1815597e-07 -5.8763691e-07 -8.419787e-07 -1.0248523e-06 -233.87494 0 911153 -233.87494 -233.87494 1.8068079e-09 7.2800877e-08 -3.9235195e-08 -2.8145259e-08 -233.87494 0 Loop time of 12.6304 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 = -233.874170376 -233.874943297 -233.874943297 Force two-norm initial, final = 0.647789 2.00581e-10 Force max component initial, final = 0.426184 1.58786e-10 Final line search alpha, max atom move = 1 1.58786e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.172 | 11.172 | 11.172 | 0.0 | 88.45 Neigh | 0.31843 | 0.31843 | 0.31843 | 0.0 | 2.52 Comm | 0.29077 | 0.29077 | 0.29077 | 0.0 | 2.30 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.022284 | 0.022284 | 0.022284 | 0.0 | 0.18 Other | | 0.8271 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27745 ave 27745 max 27745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27745 Ave neighs/atom = 239.181 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 : 911153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911153 -233.89994 -233.89994 -29.985413 195.08769 -178.65703 -106.3869 -233.89994 0 911200 -233.90036 -233.90036 -6.8827879 -14.315624 6.8097256 -13.142465 -233.90036 0 911300 -233.90038 -233.90038 -0.054685255 0.10057152 -0.06445861 -0.20016868 -233.90038 0 911400 -233.90038 -233.90038 0.22267791 0.25490349 0.34168246 0.071447776 -233.90038 0 911500 -233.90038 -233.90038 0.00059404613 0.0042970074 -0.0044195085 0.0019046395 -233.90038 0 911600 -233.90038 -233.90038 2.1050399e-05 2.200401e-05 3.200417e-05 9.1430179e-06 -233.90038 0 911700 -233.90038 -233.90038 3.3779109e-07 5.5577667e-07 1.3433429e-07 3.2326232e-07 -233.90038 0 911800 -233.90038 -233.90038 1.6246076e-10 5.2793658e-10 1.2643265e-10 -1.6698695e-10 -233.90038 0 911809 -233.90038 -233.90038 4.0512789e-10 9.7761092e-11 5.1210377e-10 6.055188e-10 -233.90038 0 Loop time of 9.1786 on 1 procs for 656 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 = -233.899936728 -233.900381051 -233.900381051 Force two-norm initial, final = 0.62437 2.31382e-12 Force max component initial, final = 0.425656 1.32123e-12 Final line search alpha, max atom move = 1 1.32123e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0119 | 8.0119 | 8.0119 | 0.0 | 87.29 Neigh | 0.39294 | 0.39294 | 0.39294 | 0.0 | 4.28 Comm | 0.29344 | 0.29344 | 0.29344 | 0.0 | 3.20 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0013595 | 0.0013595 | 0.0013595 | 0.0 | 0.01 Other | | 0.4787 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27769 ave 27769 max 27769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27769 Ave neighs/atom = 239.388 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 : 911809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911809 -233.90392 -233.90392 -0.75571483 187.84231 -181.6624 -8.44705 -233.90392 0 911900 -233.90408 -233.90408 1.9605432 1.6476057 1.2275868 3.0064369 -233.90408 0 912000 -233.90409 -233.90409 0.12356753 -0.17727431 -0.26645084 0.81442773 -233.90409 0 912100 -233.90409 -233.90409 -0.026069892 -0.082880279 -0.24783762 0.25250822 -233.90409 0 912200 -233.90409 -233.90409 -0.35137987 0.78985021 -1.9948127 0.15082283 -233.90409 0 912300 -233.90409 -233.90409 -0.0020704832 0.03656387 -0.00026915517 -0.042506165 -233.90409 0 912400 -233.90409 -233.90409 -0.0021785328 -0.0022180511 0.00035359237 -0.0046711397 -233.90409 0 912500 -233.90409 -233.90409 -0.00055628884 -0.0028814531 -0.0042983772 0.0055109639 -233.90409 0 912600 -233.90409 -233.90409 -4.9569186e-07 -1.3304637e-05 3.6958715e-06 8.1216898e-06 -233.90409 0 912700 -233.90409 -233.90409 1.1348229e-08 1.223733e-07 -6.6657636e-08 -2.1670978e-08 -233.90409 0 912800 -233.90409 -233.90409 -1.4841964e-09 -6.6835381e-09 -1.5390798e-09 3.7700288e-09 -233.90409 0 912817 -233.90409 -233.90409 1.1805656e-08 -7.9770729e-10 2.9581835e-09 3.3256493e-08 -233.90409 0 Loop time of 13.6989 on 1 procs for 1008 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 = -233.903922751 -233.904086473 -233.904086473 Force two-norm initial, final = 0.570658 7.33389e-11 Force max component initial, final = 0.409818 7.25568e-11 Final line search alpha, max atom move = 1 7.25568e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.145 | 12.145 | 12.145 | 0.0 | 88.66 Neigh | 0.25049 | 0.25049 | 0.25049 | 0.0 | 1.83 Comm | 0.45743 | 0.45743 | 0.45743 | 0.0 | 3.34 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0020912 | 0.0020912 | 0.0020912 | 0.0 | 0.02 Other | | 0.8435 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27764 ave 27764 max 27764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27764 Ave neighs/atom = 239.345 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 : 912817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912817 -233.87956 -233.87956 27.01732 161.5117 -178.63926 98.179527 -233.87956 0 912900 -233.87996 -233.87996 0.54436576 0.80325305 0.67332962 0.15651462 -233.87996 0 913000 -233.87996 -233.87996 0.41795834 0.22999596 1.0387927 -0.01491362 -233.87996 0 913100 -233.87996 -233.87996 -0.11236466 -0.56838334 -0.10692381 0.33821316 -233.87996 0 913200 -233.87996 -233.87996 -0.095769512 -0.40025535 0.11949571 -0.0065488958 -233.87996 0 913300 -233.87996 -233.87996 -0.012928772 -0.019170927 -0.011444508 -0.00817088 -233.87996 0 913400 -233.87996 -233.87996 -0.00038541039 -0.00027285613 -0.00034979755 -0.00053357748 -233.87996 0 913500 -233.87996 -233.87996 -1.4269343e-05 3.0409592e-05 -0.00010643502 3.3217396e-05 -233.87996 0 913503 -233.87996 -233.87996 9.9774141e-06 -9.6102054e-06 1.2109886e-05 2.7432562e-05 -233.87996 0 Loop time of 9.41934 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 = -233.879557763 -233.879963462 -233.879963462 Force two-norm initial, final = 0.569937 7.62987e-08 Force max component initial, final = 0.389739 5.98468e-08 Final line search alpha, max atom move = 1 5.98468e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2817 | 8.2817 | 8.2817 | 0.0 | 87.92 Neigh | 0.27661 | 0.27661 | 0.27661 | 0.0 | 2.94 Comm | 0.20377 | 0.20377 | 0.20377 | 0.0 | 2.16 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.0013862 | 0.0013862 | 0.0013862 | 0.0 | 0.01 Other | | 0.6556 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27785 ave 27785 max 27785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27785 Ave neighs/atom = 239.526 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 : 913503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913503 -233.82361 -233.82361 58.485052 120.31474 -165.49581 220.63623 -233.82361 0 913600 -233.82505 -233.82505 0.34954647 -2.8854579 -2.9790568 6.9131541 -233.82505 0 913700 -233.82506 -233.82506 0.42339113 1.2738583 0.35257008 -0.35625498 -233.82506 0 913800 -233.82506 -233.82506 -0.22951838 -0.41690717 0.056368347 -0.3280163 -233.82506 0 913900 -233.82506 -233.82506 -0.028166558 0.19914351 -0.37816665 0.094523468 -233.82506 0 914000 -233.82506 -233.82506 0.00011875312 -0.012901276 -0.0071132245 0.02037076 -233.82506 0 914100 -233.82506 -233.82506 0.00046967465 -0.00097864924 0.0025431682 -0.00015549502 -233.82506 0 914200 -233.82506 -233.82506 -0.00014290496 0.0024282495 0.00061734617 -0.0034743106 -233.82506 0 914300 -233.82506 -233.82506 -7.6895265e-08 8.582282e-08 -2.631677e-07 -5.3340914e-08 -233.82506 0 914400 -233.82506 -233.82506 -2.669647e-09 -2.7007897e-09 -3.4853559e-09 -1.8227953e-09 -233.82506 0 914465 -233.82506 -233.82506 1.2484425e-09 1.559182e-09 6.3812573e-10 1.5480198e-09 -233.82506 0 Loop time of 13.1717 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.823613824 -233.825060864 -233.825060864 Force two-norm initial, final = 0.667028 9.42842e-12 Force max component initial, final = 0.481394 3.4018e-12 Final line search alpha, max atom move = 1 3.4018e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.247 | 11.247 | 11.247 | 0.0 | 85.39 Neigh | 0.537 | 0.537 | 0.537 | 0.0 | 4.08 Comm | 0.32641 | 0.32641 | 0.32641 | 0.0 | 2.48 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0019665 | 0.0019665 | 0.0019665 | 0.0 | 0.01 Other | | 1.059 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27768 ave 27768 max 27768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27768 Ave neighs/atom = 239.379 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 : 914465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914465 -233.73743 -233.73743 85.35228 67.880146 -150.26274 338.43943 -233.73743 0 914500 -233.74048 -233.74048 11.633864 20.03609 4.595542 10.269961 -233.74048 0 914600 -233.74066 -233.74066 -0.59153811 1.4068921 -0.72962304 -2.4518834 -233.74066 0 914700 -233.74066 -233.74066 -0.51040271 -0.05948198 -1.0527263 -0.41899984 -233.74066 0 914800 -233.74066 -233.74066 -0.35670372 -1.338351 -0.22458621 0.4928261 -233.74066 0 914900 -233.74066 -233.74066 -0.19198337 0.090794252 -0.57906469 -0.087679681 -233.74066 0 915000 -233.74066 -233.74066 -0.076446964 0.045507098 -0.14210438 -0.13274361 -233.74066 0 915100 -233.74066 -233.74066 -0.036769275 -0.038290669 -0.027571334 -0.04444582 -233.74066 0 915200 -233.74066 -233.74066 -0.00023702946 -0.0028340276 -0.01000711 0.012130049 -233.74066 0 915300 -233.74066 -233.74066 -0.00019825403 -0.00050106603 -0.00034609484 0.00025239877 -233.74066 0 915400 -233.74066 -233.74066 7.0776357e-05 0.00025668692 -1.2487012e-05 -3.187084e-05 -233.74066 0 915432 -233.74066 -233.74066 1.3947974e-06 3.7345999e-06 1.4523993e-06 -1.0026069e-06 -233.74066 0 Loop time of 13.3587 on 1 procs for 967 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.737430546 -233.740664516 -233.740664516 Force two-norm initial, final = 0.841468 1.62705e-08 Force max component initial, final = 0.738523 8.15071e-09 Final line search alpha, max atom move = 1 8.15071e-09 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.818 | 11.818 | 11.818 | 0.0 | 88.47 Neigh | 0.39237 | 0.39237 | 0.39237 | 0.0 | 2.94 Comm | 0.43444 | 0.43444 | 0.43444 | 0.0 | 3.25 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.022376 | 0.022376 | 0.022376 | 0.0 | 0.17 Other | | 0.691 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27747 ave 27747 max 27747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27747 Ave neighs/atom = 239.198 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915432 -233.62655 -233.62655 114.03714 17.314885 -123.68201 448.47856 -233.62655 0 915500 -233.6318 -233.6318 -38.499578 -61.220903 -21.842935 -32.434896 -233.6318 0 915600 -233.63194 -233.63194 -0.13820673 0.127728 -0.38652156 -0.15582664 -233.63194 0 915700 -233.63194 -233.63194 0.14523149 0.17652553 0.26458533 -0.0054163869 -233.63194 0 915800 -233.63194 -233.63194 -0.16603531 -0.21371199 -0.14752116 -0.13687276 -233.63194 0 915900 -233.63194 -233.63194 0.00024970881 3.0951946e-07 0.00057528945 0.00017352746 -233.63194 0 916000 -233.63194 -233.63194 -2.1971954e-06 -1.3989907e-06 -4.2798212e-06 -9.1277441e-07 -233.63194 0 916100 -233.63194 -233.63194 -1.3795406e-08 -1.1765008e-07 2.6572087e-08 4.969177e-08 -233.63194 0 916200 -233.63194 -233.63194 -1.2160769e-08 2.7741615e-09 -2.0167577e-08 -1.9088891e-08 -233.63194 0 916300 -233.63194 -233.63194 1.1421256e-10 1.5495865e-09 7.2588068e-10 -1.9328295e-09 -233.63194 0 916325 -233.63194 -233.63194 -6.9820841e-09 -2.5764546e-09 -1.1166214e-08 -7.2035838e-09 -233.63194 0 Loop time of 12.6083 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.626553536 -233.631943969 -233.631943969 Force two-norm initial, final = 1.04369 2.99314e-11 Force max component initial, final = 0.978843 2.43814e-11 Final line search alpha, max atom move = 1 2.43814e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.876 | 10.876 | 10.876 | 0.0 | 86.26 Neigh | 0.68178 | 0.68178 | 0.68178 | 0.0 | 5.41 Comm | 0.28617 | 0.28617 | 0.28617 | 0.0 | 2.27 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.022281 | 0.022281 | 0.022281 | 0.0 | 0.18 Other | | 0.7413 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27724 ave 27724 max 27724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27724 Ave neighs/atom = 239 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916325 -233.49929 -233.49929 133.73615 -30.284525 -99.811759 531.30474 -233.49929 0 916400 -233.5064 -233.5064 -9.8548182 -28.974095 -0.42050293 -0.16985621 -233.5064 0 916500 -233.50654 -233.50654 -1.309984 -3.8211117 0.83189905 -0.94073926 -233.50654 0 916600 -233.50654 -233.50654 -0.063346604 0.49592881 -1.2700976 0.58412901 -233.50654 0 916700 -233.50654 -233.50654 -0.038759488 0.24088237 -0.23080538 -0.12635545 -233.50654 0 916800 -233.50654 -233.50654 -0.00012360328 -7.3815013e-05 -0.00022215389 -7.4840943e-05 -233.50654 0 916805 -233.50654 -233.50654 0.0051572073 0.0016110635 0.0078296957 0.0060308628 -233.50654 0 Loop time of 7.04653 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.499292233 -233.50654369 -233.50654369 Force two-norm initial, final = 1.21455 2.19402e-05 Force max component initial, final = 1.15994 1.71008e-05 Final line search alpha, max atom move = 1 1.71008e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6917 | 5.6917 | 5.6917 | 0.0 | 80.77 Neigh | 0.69249 | 0.69249 | 0.69249 | 0.0 | 9.83 Comm | 0.20962 | 0.20962 | 0.20962 | 0.0 | 2.97 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.01 Other | | 0.4516 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27693 ave 27693 max 27693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27693 Ave neighs/atom = 238.733 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916805 -233.36442 -233.36442 144.87933 -68.922768 -77.585565 581.14633 -233.36442 0 916900 -233.37273 -233.37273 4.5653746 -2.2223889 6.4591733 9.4593395 -233.37273 0 917000 -233.37278 -233.37278 -2.1229516 -3.6863856 -1.5233679 -1.1591015 -233.37278 0 917100 -233.37278 -233.37278 0.13871736 0.2816822 -0.05854519 0.19301506 -233.37278 0 917200 -233.37278 -233.37278 0.023377505 -0.0082429631 0.11049283 -0.032117353 -233.37278 0 917300 -233.37278 -233.37278 0.039341429 0.056927039 0.056766347 0.0043308998 -233.37278 0 917400 -233.37278 -233.37278 0.0048080318 0.0048101663 0.0017981548 0.0078157743 -233.37278 0 917500 -233.37278 -233.37278 0.0011178793 0.00024631361 0.0012589768 0.0018483475 -233.37278 0 917600 -233.37278 -233.37278 1.498747e-07 -1.0526794e-06 -3.5892229e-07 1.8612258e-06 -233.37278 0 917700 -233.37278 -233.37278 3.697274e-08 2.6089203e-08 8.0699683e-08 4.1293354e-09 -233.37278 0 917747 -233.37278 -233.37278 -3.2690855e-09 -5.743645e-09 -2.4181712e-09 -1.6454403e-09 -233.37278 0 Loop time of 13.1299 on 1 procs for 942 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.364423155 -233.372783121 -233.372783121 Force two-norm initial, final = 1.32397 1.77645e-11 Force max component initial, final = 1.26919 1.25509e-11 Final line search alpha, max atom move = 1 1.25509e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.68 | 11.68 | 11.68 | 0.0 | 88.95 Neigh | 0.46165 | 0.46165 | 0.46165 | 0.0 | 3.52 Comm | 0.25839 | 0.25839 | 0.25839 | 0.0 | 1.97 Output | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.00 Modify | 0.001936 | 0.001936 | 0.001936 | 0.0 | 0.01 Other | | 0.728 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917747 -233.22971 -233.22971 145.93831 -99.554132 -58.575595 595.94466 -233.22971 0 917800 -233.23789 -233.23789 -2.7129191 -8.3283069 5.8953189 -5.7057692 -233.23789 0 917900 -233.23825 -233.23825 0.4416107 0.61440737 0.037666666 0.67275805 -233.23825 0 918000 -233.23825 -233.23825 0.67159056 0.6792623 1.0954859 0.24002349 -233.23825 0 918100 -233.23825 -233.23825 -0.27019273 1.6060799 -1.228389 -1.1882691 -233.23825 0 918200 -233.23825 -233.23825 0.035547321 -0.029357087 0.16918282 -0.033183769 -233.23825 0 918300 -233.23825 -233.23825 0.035711578 -0.12483839 0.11720819 0.11476493 -233.23825 0 918400 -233.23825 -233.23825 0.027772839 -0.0060882945 0.096744069 -0.007337256 -233.23825 0 918500 -233.23825 -233.23825 0.027014521 0.019581757 0.031778176 0.02968363 -233.23825 0 918600 -233.23826 -233.23826 -4.7931985e-05 0.00013500741 -7.0943391e-06 -0.00027170902 -233.23826 0 918700 -233.23826 -233.23826 -2.1710947e-06 1.958326e-05 -1.3025396e-05 -1.3071148e-05 -233.23826 0 918800 -233.23826 -233.23826 -1.8203975e-08 6.4184701e-10 1.2180008e-08 -6.7433781e-08 -233.23826 0 918821 -233.23826 -233.23826 -1.2701201e-07 -3.5056573e-07 -1.224406e-07 9.1970313e-08 -233.23826 0 Loop time of 14.9313 on 1 procs for 1074 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.229710505 -233.238255001 -233.238255001 Force two-norm initial, final = 1.36095 8.39438e-10 Force max component initial, final = 1.30201 7.66378e-10 Final line search alpha, max atom move = 1 7.66378e-10 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.895 | 12.895 | 12.895 | 0.0 | 86.36 Neigh | 0.5502 | 0.5502 | 0.5502 | 0.0 | 3.68 Comm | 0.57594 | 0.57594 | 0.57594 | 0.0 | 3.86 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.00 Modify | 0.02254 | 0.02254 | 0.02254 | 0.0 | 0.15 Other | | 0.8875 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 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 : 918821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918821 -233.10129 -233.10129 140.53652 -117.25371 -42.575528 581.43881 -233.10129 0 918900 -233.10902 -233.10902 -11.169174 6.9386639 -41.745179 1.2989936 -233.10902 0 919000 -233.10925 -233.10925 0.75197773 -1.2346973 4.1359817 -0.64535115 -233.10925 0 919100 -233.10929 -233.10929 0.57704205 -0.19298486 3.1946287 -1.2705177 -233.10929 0 919200 -233.10929 -233.10929 0.50184808 0.94223926 0.80260729 -0.23930232 -233.10929 0 919300 -233.10929 -233.10929 0.36185834 0.1029558 0.0015634219 0.98105579 -233.10929 0 919400 -233.10929 -233.10929 0.12936167 0.3667799 -0.0097342499 0.031039357 -233.10929 0 919500 -233.10929 -233.10929 0.063340381 0.030275208 0.23840157 -0.078655632 -233.10929 0 919600 -233.10929 -233.10929 0.010837446 -0.012372466 0.020442162 0.024442642 -233.10929 0 919700 -233.10929 -233.10929 0.0058170391 -0.0048131369 0.011327461 0.010936793 -233.10929 0 919800 -233.10929 -233.10929 0.00032389554 0.00058946694 8.3577086e-05 0.00029864258 -233.10929 0 919900 -233.10929 -233.10929 1.4810186e-05 1.5853926e-05 1.6081656e-05 1.2494975e-05 -233.10929 0 920000 -233.10929 -233.10929 -5.6922486e-09 -7.1416373e-09 -8.3562195e-10 -9.0994864e-09 -233.10929 0 920096 -233.10929 -233.10929 2.2424334e-10 -2.4063335e-10 4.3094521e-12 9.0905393e-10 -233.10929 0 Loop time of 18.2384 on 1 procs for 1275 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.101285843 -233.109291269 -233.109291269 Force two-norm initial, final = 1.33278 3.04107e-12 Force max component initial, final = 1.27083 1.98662e-12 Final line search alpha, max atom move = 1 1.98662e-12 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.107 | 15.107 | 15.107 | 0.0 | 82.83 Neigh | 1.2087 | 1.2087 | 1.2087 | 0.0 | 6.63 Comm | 0.55061 | 0.55061 | 0.55061 | 0.0 | 3.02 Output | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.00 Modify | 0.01891 | 0.01891 | 0.01891 | 0.0 | 0.10 Other | | 1.353 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27633 ave 27633 max 27633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27633 Ave neighs/atom = 238.216 Neighbor list builds = 219 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 : 920096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920096 -233.09922 -233.09922 10.606345 0.8412981 -12.916726 43.894464 -233.09922 0 920100 -233.09925 -233.09925 -39.782489 -56.694635 -24.896275 -37.756559 -233.09925 0 920200 -233.09927 -233.09927 -0.17509706 -0.21890368 -0.094305968 -0.21208154 -233.09927 0 920300 -233.09927 -233.09927 0.084327363 -0.20471328 0.17328466 0.28441071 -233.09927 0 920400 -233.09927 -233.09927 -0.00099854975 -0.0058352941 -0.0016166129 0.0044562578 -233.09927 0 920500 -233.09927 -233.09927 -2.0208156e-05 -0.00024708891 -0.00015753661 0.00034400106 -233.09927 0 920600 -233.09927 -233.09927 2.5454753e-09 -1.4942466e-08 3.0374928e-08 -7.7960365e-09 -233.09927 0 920700 -233.09927 -233.09927 3.8664867e-10 4.4094207e-10 1.909319e-09 -1.1903151e-09 -233.09927 0 920800 -233.09927 -233.09927 2.0301632e-10 1.76893e-09 -1.4259046e-10 -1.0172906e-09 -233.09927 0 920829 -233.09927 -233.09927 1.9835627e-10 2.0594615e-10 -6.8242615e-10 1.0715488e-09 -233.09927 0 Loop time of 9.86661 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 = -233.099222841 -233.099270389 -233.099270389 Force two-norm initial, final = 0.102459 3.19846e-12 Force max component initial, final = 0.0959793 2.34302e-12 Final line search alpha, max atom move = 1 2.34302e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9035 | 8.9035 | 8.9035 | 0.0 | 90.24 Neigh | 0.058135 | 0.058135 | 0.058135 | 0.0 | 0.59 Comm | 0.2125 | 0.2125 | 0.2125 | 0.0 | 2.15 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.021794 | 0.021794 | 0.021794 | 0.0 | 0.22 Other | | 0.6704 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27645 ave 27645 max 27645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27645 Ave neighs/atom = 238.319 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920829 -232.97287 -232.97287 130.40949 -121.0054 -35.987928 548.2218 -232.97287 0 920900 -232.97955 -232.97955 -20.900936 -0.70578708 -44.497314 -17.499707 -232.97955 0 921000 -232.97978 -232.97978 -0.0041863604 -2.0246748 4.4027124 -2.3905966 -232.97978 0 921100 -232.97979 -232.97979 -0.63937747 -0.96263025 -0.73553993 -0.21996224 -232.97979 0 921200 -232.97979 -232.97979 0.19492054 0.090708578 0.25223431 0.24181872 -232.97979 0 921300 -232.97979 -232.97979 0.028606746 -0.20837115 0.047674229 0.24651716 -232.97979 0 921400 -232.97979 -232.97979 0.00024435866 -0.0029055704 0.0039009305 -0.00026228416 -232.97979 0 921414 -232.97979 -232.97979 -0.00092612113 0.0070071742 0.0022888322 -0.01207437 -232.97979 0 Loop time of 8.75333 on 1 procs for 585 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 = -232.972873022 -232.979794938 -232.979794938 Force two-norm initial, final = 1.2604 3.40632e-05 Force max component initial, final = 1.19878 2.63995e-05 Final line search alpha, max atom move = 1 2.63995e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1134 | 7.1134 | 7.1134 | 0.0 | 81.26 Neigh | 0.92638 | 0.92638 | 0.92638 | 0.0 | 10.58 Comm | 0.17793 | 0.17793 | 0.17793 | 0.0 | 2.03 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.02161 | 0.02161 | 0.02161 | 0.0 | 0.25 Other | | 0.5138 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27625 ave 27625 max 27625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27625 Ave neighs/atom = 238.147 Neighbor list builds = 160 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 : 921414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921414 -232.86825 -232.86825 122.93979 -111.54559 -23.334386 503.69933 -232.86825 0 921500 -232.87382 -232.87382 -24.342621 -33.111014 -26.295442 -13.621408 -232.87382 0 921600 -232.87388 -232.87388 3.2773883 6.7731021 -1.7154865 4.7745492 -232.87388 0 921700 -232.87388 -232.87388 0.061446095 -0.089231663 0.044789048 0.2287809 -232.87388 0 921800 -232.87388 -232.87388 0.0018105803 -0.00067930669 -0.0045791696 0.010690217 -232.87388 0 921900 -232.87388 -232.87388 0.00010538213 0.00022959057 4.7192008e-05 3.936382e-05 -232.87388 0 922000 -232.87388 -232.87388 4.9856862e-06 1.5045718e-05 3.1718768e-05 -3.1807427e-05 -232.87388 0 922100 -232.87388 -232.87388 -1.7506725e-06 3.5310355e-07 -2.0311366e-06 -3.5739844e-06 -232.87388 0 922102 -232.87388 -232.87388 -3.0874159e-08 -1.2490311e-08 -2.5520019e-07 1.7506803e-07 -232.87388 0 Loop time of 9.96249 on 1 procs for 688 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.86824829 -232.873878634 -232.873878634 Force two-norm initial, final = 1.15598 9.61928e-10 Force max component initial, final = 1.10185 5.58429e-10 Final line search alpha, max atom move = 1 5.58429e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1764 | 8.1764 | 8.1764 | 0.0 | 82.07 Neigh | 0.72647 | 0.72647 | 0.72647 | 0.0 | 7.29 Comm | 0.32025 | 0.32025 | 0.32025 | 0.0 | 3.21 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.001431 | 0.001431 | 0.001431 | 0.0 | 0.01 Other | | 0.7377 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27586 ave 27586 max 27586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27586 Ave neighs/atom = 237.81 Neighbor list builds = 134 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 : 922102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922102 -232.77931 -232.77931 106.67493 -101.12514 -16.189748 437.33967 -232.77931 0 922200 -232.7835 -232.7835 1.3020294 15.41451 -16.889045 5.380623 -232.7835 0 922300 -232.78352 -232.78352 -0.66070296 -0.62347752 -0.96639171 -0.39223964 -232.78352 0 922400 -232.78352 -232.78352 0.21145703 0.15730327 0.30091758 0.17615025 -232.78352 0 922500 -232.78352 -232.78352 0.012053752 0.020494204 0.078027768 -0.062360715 -232.78352 0 922600 -232.78352 -232.78352 0.006313006 -0.09147304 0.019906722 0.090505335 -232.78352 0 922700 -232.78352 -232.78352 0.0019832341 0.0028253906 0.011315961 -0.0081916492 -232.78352 0 922800 -232.78352 -232.78352 -0.0010494776 -0.0020475501 -0.00085414786 -0.00024673488 -232.78352 0 922861 -232.78352 -232.78352 -1.6265196e-05 2.8354031e-05 2.571679e-05 -0.00010286641 -232.78352 0 Loop time of 10.6839 on 1 procs for 759 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.77930852 -232.783516723 -232.783516723 Force two-norm initial, final = 1.00504 2.41866e-07 Force max component initial, final = 0.957052 2.25094e-07 Final line search alpha, max atom move = 1 2.25094e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.424 | 9.424 | 9.424 | 0.0 | 88.21 Neigh | 0.42845 | 0.42845 | 0.42845 | 0.0 | 4.01 Comm | 0.19121 | 0.19121 | 0.19121 | 0.0 | 1.79 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0015504 | 0.0015504 | 0.0015504 | 0.0 | 0.01 Other | | 0.6384 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27554 ave 27554 max 27554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27554 Ave neighs/atom = 237.534 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922861 -232.70688 -232.70688 85.467341 -86.659148 -12.009808 355.07098 -232.70688 0 922900 -232.7095 -232.7095 -20.295899 -7.0559003 -37.848515 -15.983281 -232.7095 0 923000 -232.70969 -232.70969 0.15323078 -2.6526033 2.4686723 0.64362333 -232.70969 0 923100 -232.70969 -232.70969 -0.0029203264 0.07498065 -0.14678118 0.063039547 -232.70969 0 923200 -232.70969 -232.70969 -0.0083443679 -0.046235917 -0.026147757 0.04735057 -232.70969 0 923300 -232.70969 -232.70969 -0.096446218 -0.1233056 -0.1871705 0.021137446 -232.70969 0 923351 -232.70969 -232.70969 -0.00081095143 -0.0065342866 -0.015354707 0.01945614 -232.70969 0 Loop time of 7.2605 on 1 procs for 490 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 = -232.706876948 -232.709692913 -232.709692913 Force two-norm initial, final = 0.818554 6.60146e-05 Force max component initial, final = 0.777283 4.25895e-05 Final line search alpha, max atom move = 1 4.25895e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.928 | 5.928 | 5.928 | 0.0 | 81.65 Neigh | 0.66087 | 0.66087 | 0.66087 | 0.0 | 9.10 Comm | 0.23984 | 0.23984 | 0.23984 | 0.0 | 3.30 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.01 Other | | 0.4306 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27654 ave 27654 max 27654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27654 Ave neighs/atom = 238.397 Neighbor list builds = 119 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923351 -232.65134 -232.65134 58.229579 -81.371894 -11.721437 267.78207 -232.65134 0 923400 -232.65289 -232.65289 6.2475465 -3.7373622 27.752063 -5.2720613 -232.65289 0 923500 -232.65297 -232.65297 0.37443533 0.7113783 0.52781538 -0.1158877 -232.65297 0 923600 -232.65297 -232.65297 0.2516137 0.037797555 0.589094 0.12794954 -232.65297 0 923700 -232.65297 -232.65297 0.026278832 -0.005000186 -0.037547039 0.12138372 -232.65297 0 923800 -232.65297 -232.65297 -0.00029175438 -0.002178718 0.00581734 -0.0045138852 -232.65297 0 923900 -232.65297 -232.65297 -6.9843415e-06 -6.1365718e-06 -6.6288238e-06 -8.1876289e-06 -232.65297 0 924000 -232.65297 -232.65297 -1.1864046e-06 -1.4468585e-06 -1.3200901e-06 -7.9226509e-07 -232.65297 0 924100 -232.65297 -232.65297 2.2405282e-09 8.9081505e-09 -3.0953555e-09 9.0878954e-10 -232.65297 0 924135 -232.65297 -232.65297 4.5299323e-10 1.0100283e-09 -4.2152524e-11 3.9110388e-10 -232.65297 0 Loop time of 10.993 on 1 procs for 784 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.651341969 -232.652970137 -232.652970137 Force two-norm initial, final = 0.627015 4.60146e-12 Force max component initial, final = 0.586364 2.21231e-12 Final line search alpha, max atom move = 1 2.21231e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4684 | 9.4684 | 9.4684 | 0.0 | 86.13 Neigh | 0.50097 | 0.50097 | 0.50097 | 0.0 | 4.56 Comm | 0.34294 | 0.34294 | 0.34294 | 0.0 | 3.12 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.00 Modify | 0.0016131 | 0.0016131 | 0.0016131 | 0.0 | 0.01 Other | | 0.6787 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27648 ave 27648 max 27648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27648 Ave neighs/atom = 238.345 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 : 924135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924135 -232.61284 -232.61284 42.715087 -51.000998 -7.1938483 186.34011 -232.61284 0 924200 -232.61362 -232.61362 -0.42524268 0.68818049 -0.016895352 -1.9470132 -232.61362 0 924300 -232.61364 -232.61364 -0.88728547 -0.6837289 -0.38165094 -1.5964766 -232.61364 0 924400 -232.61364 -232.61364 -0.027867913 -0.78980858 0.56949739 0.13670746 -232.61364 0 924500 -232.61364 -232.61364 0.038850416 0.046646466 0.042070749 0.027834034 -232.61364 0 924600 -232.61364 -232.61364 0.00050551898 -0.0007254456 -0.0012379322 0.0034799347 -232.61364 0 924700 -232.61364 -232.61364 1.4152531e-05 7.0215514e-05 -2.5574693e-05 -2.1832272e-06 -232.61364 0 924739 -232.61364 -232.61364 -5.0339185e-07 -1.7306035e-06 -3.1560901e-06 3.376518e-06 -232.61364 0 Loop time of 8.39528 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.61284227 -232.613640595 -232.613640595 Force two-norm initial, final = 0.433006 1.10584e-08 Force max component initial, final = 0.408112 7.39491e-09 Final line search alpha, max atom move = 1 7.39491e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2993 | 7.2993 | 7.2993 | 0.0 | 86.95 Neigh | 0.31314 | 0.31314 | 0.31314 | 0.0 | 3.73 Comm | 0.23667 | 0.23667 | 0.23667 | 0.0 | 2.82 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.021646 | 0.021646 | 0.021646 | 0.0 | 0.26 Other | | 0.5242 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27640 ave 27640 max 27640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27640 Ave neighs/atom = 238.276 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 : 924739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924739 -232.59148 -232.59148 22.958236 -28.919979 -4.8269849 102.62167 -232.59148 0 924800 -232.59172 -232.59172 4.8633668 1.6698715 3.8648363 9.0553926 -232.59172 0 924900 -232.59173 -232.59173 -0.10416614 -0.2101478 -0.1985364 0.096185787 -232.59173 0 925000 -232.59173 -232.59173 -0.28150999 -0.35268624 -0.14349313 -0.34835061 -232.59173 0 925100 -232.59173 -232.59173 0.035451412 -0.011744717 0.088581969 0.029516985 -232.59173 0 925150 -232.59173 -232.59173 -0.0069928635 0.014275179 -0.023180746 -0.012073024 -232.59173 0 Loop time of 5.84719 on 1 procs for 411 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.591475538 -232.591727809 -232.591727809 Force two-norm initial, final = 0.239242 6.74808e-05 Force max component initial, final = 0.224789 5.07799e-05 Final line search alpha, max atom move = 1 5.07799e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8646 | 4.8646 | 4.8646 | 0.0 | 83.19 Neigh | 0.30627 | 0.30627 | 0.30627 | 0.0 | 5.24 Comm | 0.16942 | 0.16942 | 0.16942 | 0.0 | 2.90 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.01 Other | | 0.506 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27634 ave 27634 max 27634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27634 Ave neighs/atom = 238.224 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 : 925150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925150 -232.58731 -232.58731 6.658363 -2.3751518 -0.37502993 22.725271 -232.58731 0 925200 -232.58733 -232.58733 -0.04279035 -1.1858526 0.33145638 0.72602513 -232.58733 0 925300 -232.58733 -232.58733 -0.18217197 0.26784925 -0.22096522 -0.59339993 -232.58733 0 925400 -232.58733 -232.58733 0.013146348 -0.083581325 0.42068069 -0.29766032 -232.58733 0 925500 -232.58733 -232.58733 -0.023572369 -0.020856255 0.15218819 -0.20204904 -232.58733 0 925600 -232.58733 -232.58733 0.061596554 -0.13600601 0.21196343 0.10883225 -232.58733 0 925700 -232.58733 -232.58733 0.029038374 0.036393515 0.028307119 0.022414488 -232.58733 0 925800 -232.58733 -232.58733 0.00070066524 -0.0027446162 0.0019591295 0.0028874824 -232.58733 0 925887 -232.58733 -232.58733 0.0056080381 0.0093975939 0.0029930296 0.0044334908 -232.58733 0 Loop time of 9.935 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.587305137 -232.587327297 -232.587327297 Force two-norm initial, final = 0.0522396 2.38077e-05 Force max component initial, final = 0.0497829 2.05872e-05 Final line search alpha, max atom move = 1 2.05872e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9909 | 8.9909 | 8.9909 | 0.0 | 90.50 Neigh | 0.13664 | 0.13664 | 0.13664 | 0.0 | 1.38 Comm | 0.26992 | 0.26992 | 0.26992 | 0.0 | 2.72 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.021849 | 0.021849 | 0.021849 | 0.0 | 0.22 Other | | 0.5154 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27623 ave 27623 max 27623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27623 Ave neighs/atom = 238.129 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 : 925887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925887 -232.6004 -232.6004 -14.618918 18.885809 -0.92948343 -61.813079 -232.6004 0 925900 -232.60048 -232.60048 2.0899269 2.9760152 1.2066145 2.0871511 -232.60048 0 926000 -232.6005 -232.6005 0.21358193 0.63240621 0.62928245 -0.62094286 -232.6005 0 926100 -232.6005 -232.6005 0.1798549 -0.013999692 0.34993318 0.20363123 -232.6005 0 926200 -232.6005 -232.6005 0.0070924951 -0.083257014 0.05887818 0.045656319 -232.6005 0 926300 -232.6005 -232.6005 0.00054493017 -0.0026483269 -0.015481387 0.019764505 -232.6005 0 926400 -232.6005 -232.6005 -0.00069584604 -0.002124584 -5.804548e-05 9.5091319e-05 -232.6005 0 926499 -232.6005 -232.6005 1.2439035e-06 3.0213703e-05 -1.5263721e-05 -1.1218272e-05 -232.6005 0 Loop time of 8.37943 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.600401364 -232.600503967 -232.600503967 Force two-norm initial, final = 0.145078 8.82692e-08 Force max component initial, final = 0.135413 6.61841e-08 Final line search alpha, max atom move = 1 6.61841e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4081 | 7.4081 | 7.4081 | 0.0 | 88.41 Neigh | 0.16029 | 0.16029 | 0.16029 | 0.0 | 1.91 Comm | 0.27607 | 0.27607 | 0.27607 | 0.0 | 3.29 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.021667 | 0.021667 | 0.021667 | 0.0 | 0.26 Other | | 0.513 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27633 ave 27633 max 27633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27633 Ave neighs/atom = 238.216 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 : 926499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926499 -232.6307 -232.6307 -35.445338 36.903713 1.1321271 -144.37185 -232.6307 0 926500 -232.63073 -232.63073 19.069847 29.555604 17.462716 10.19122 -232.63073 0 926600 -232.63119 -232.63119 -0.32390423 -0.1432401 -1.5917101 0.76323755 -232.63119 0 926700 -232.63119 -232.63119 -0.15193614 0.0070568049 -0.43961601 -0.023249216 -232.63119 0 926800 -232.63119 -232.63119 -0.12945607 -0.14462885 -0.080647972 -0.1630914 -232.63119 0 926900 -232.63119 -232.63119 0.00013664719 -0.0013970174 -0.0032282899 0.0050352488 -232.63119 0 927000 -232.63119 -232.63119 -0.00027952106 0.0025597204 -0.00048592056 -0.002912363 -232.63119 0 927100 -232.63119 -232.63119 -0.00019959664 -0.00010839751 -0.00019511267 -0.00029527974 -232.63119 0 927200 -232.63119 -232.63119 -1.9515977e-07 1.6451095e-06 -2.6610141e-06 4.3042524e-07 -232.63119 0 927300 -232.63119 -232.63119 -1.5366293e-09 -5.9421998e-09 2.0033502e-09 -6.7103818e-10 -232.63119 0 927400 -232.63119 -232.63119 -4.4438847e-09 -4.4228032e-09 -4.744064e-09 -4.1647867e-09 -232.63119 0 927500 -232.63119 -232.63119 2.9299071e-11 4.8566007e-09 -6.1670486e-09 1.3983451e-09 -232.63119 0 927526 -232.63119 -232.63119 -1.2382346e-08 -3.3253063e-09 -1.9373331e-08 -1.4448401e-08 -232.63119 0 Loop time of 14.0214 on 1 procs for 1027 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.630700526 -232.631190625 -232.631190625 Force two-norm initial, final = 0.333626 5.4041e-11 Force max component initial, final = 0.316258 4.24348e-11 Final line search alpha, max atom move = 1 4.24348e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.586 | 12.586 | 12.586 | 0.0 | 89.76 Neigh | 0.23232 | 0.23232 | 0.23232 | 0.0 | 1.66 Comm | 0.32417 | 0.32417 | 0.32417 | 0.0 | 2.31 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.0020888 | 0.0020888 | 0.0020888 | 0.0 | 0.01 Other | | 0.8762 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27633 ave 27633 max 27633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27633 Ave neighs/atom = 238.216 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 : 927526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927526 -232.67808 -232.67808 -50.458994 61.969297 6.3435653 -219.68984 -232.67808 0 927600 -232.67921 -232.67921 0.38263003 0.67510305 -1.6168895 2.0896766 -232.67921 0 927700 -232.67923 -232.67923 -0.111458 -0.25840263 -0.15631763 0.080346263 -232.67923 0 927800 -232.67923 -232.67923 0.089177242 0.073274272 0.090366114 0.10389134 -232.67923 0 927900 -232.67923 -232.67923 0.084681916 -0.23752738 0.66039769 -0.16882456 -232.67923 0 928000 -232.67923 -232.67923 -0.0089898597 0.024496744 0.0079746506 -0.059440973 -232.67923 0 928100 -232.67923 -232.67923 -0.00078852963 -5.5228151e-05 -0.00097062539 -0.0013397354 -232.67923 0 928200 -232.67923 -232.67923 -1.740434e-06 -2.8046108e-06 -1.1045801e-05 8.6291094e-06 -232.67923 0 928275 -232.67923 -232.67923 6.2980869e-06 4.2408568e-06 8.0112589e-06 6.6421451e-06 -232.67923 0 Loop time of 10.3643 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.678076524 -232.6792287 -232.6792287 Force two-norm initial, final = 0.511164 2.47004e-08 Force max component initial, final = 0.481189 1.75447e-08 Final line search alpha, max atom move = 1 1.75447e-08 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9824 | 8.9824 | 8.9824 | 0.0 | 86.67 Neigh | 0.31078 | 0.31078 | 0.31078 | 0.0 | 3.00 Comm | 0.25723 | 0.25723 | 0.25723 | 0.0 | 2.48 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.021908 | 0.021908 | 0.021908 | 0.0 | 0.21 Other | | 0.7917 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27619 ave 27619 max 27619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27619 Ave neighs/atom = 238.095 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 : 928275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928275 -232.74251 -232.74251 -71.038549 78.627981 11.602516 -303.34615 -232.74251 0 928300 -232.74442 -232.74442 -16.868971 12.151866 -50.044225 -12.714555 -232.74442 0 928400 -232.74464 -232.74464 -5.321854 -0.44308237 -9.2950317 -6.2274479 -232.74464 0 928500 -232.74465 -232.74465 0.10963229 -0.0071533416 0.10846688 0.22758334 -232.74465 0 928600 -232.74465 -232.74465 0.041818892 0.15118392 -0.17671546 0.15098822 -232.74465 0 928700 -232.74466 -232.74466 -0.026041895 -0.057336545 -0.031488028 0.010698887 -232.74466 0 928800 -232.74466 -232.74466 -0.0046463723 -0.003818187 -0.001706528 -0.008414402 -232.74466 0 928900 -232.74466 -232.74466 -3.0936075e-05 -2.8702614e-05 -8.5367477e-05 2.1261865e-05 -232.74466 0 929000 -232.74466 -232.74466 -0.00011067141 -0.00018916813 -0.00020609182 6.3245701e-05 -232.74466 0 929100 -232.74466 -232.74466 1.9855882e-08 -5.4399985e-09 6.1451714e-08 3.555931e-09 -232.74466 0 929169 -232.74466 -232.74466 -3.746728e-09 -5.0717183e-09 -2.8956328e-09 -3.272833e-09 -232.74466 0 Loop time of 12.5388 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 = -232.742510181 -232.744655014 -232.744655014 Force two-norm initial, final = 0.701236 1.69408e-11 Force max component initial, final = 0.664304 1.11029e-11 Final line search alpha, max atom move = 1 1.11029e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.742 | 10.742 | 10.742 | 0.0 | 85.67 Neigh | 0.60661 | 0.60661 | 0.60661 | 0.0 | 4.84 Comm | 0.34066 | 0.34066 | 0.34066 | 0.0 | 2.72 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.018114 | 0.018114 | 0.018114 | 0.0 | 0.14 Other | | 0.8306 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27654 ave 27654 max 27654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27654 Ave neighs/atom = 238.397 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 : 929169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929169 -232.82364 -232.82364 -88.751696 88.225238 13.289078 -367.76941 -232.82364 0 929200 -232.82675 -232.82675 11.196495 33.430137 26.924787 -26.765438 -232.82675 0 929300 -232.82692 -232.82692 -0.85134475 -0.059529998 -0.99351317 -1.5009911 -232.82692 0 929400 -232.82693 -232.82693 0.058288257 0.034307392 0.108592 0.03196538 -232.82693 0 929500 -232.82693 -232.82693 0.14977101 0.14366376 -0.20496899 0.51061825 -232.82693 0 929600 -232.82693 -232.82693 0.15615819 0.21294787 0.025231011 0.23029569 -232.82693 0 929681 -232.82693 -232.82693 -0.00091649548 -0.0014873304 -0.0012238262 -3.8329807e-05 -232.82693 0 Loop time of 7.37408 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.823641693 -232.826932031 -232.826932031 Force two-norm initial, final = 0.84705 9.62914e-06 Force max component initial, final = 0.805186 3.25496e-06 Final line search alpha, max atom move = 1 3.25496e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.13 | 6.13 | 6.13 | 0.0 | 83.13 Neigh | 0.51562 | 0.51562 | 0.51562 | 0.0 | 6.99 Comm | 0.25913 | 0.25913 | 0.25913 | 0.0 | 3.51 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.01 Other | | 0.468 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27550 ave 27550 max 27550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27550 Ave neighs/atom = 237.5 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 : 929681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929681 -232.92073 -232.92073 -100.85416 102.52959 20.917299 -426.00938 -232.92073 0 929700 -232.92466 -232.92466 64.14716 14.095584 114.70917 63.636721 -232.92466 0 929800 -232.92527 -232.92527 2.7506213 -2.2532663 6.777208 3.7279221 -232.92527 0 929900 -232.92529 -232.92529 -0.59507101 -0.26823703 -3.2420006 1.7250245 -232.92529 0 930000 -232.92529 -232.92529 0.31901019 0.38940697 0.27657258 0.29105101 -232.92529 0 930100 -232.92529 -232.92529 0.050123309 0.1066994 -0.0003079071 0.043978431 -232.92529 0 930200 -232.92529 -232.92529 0.00051630477 3.1009838e-05 0.0012395452 0.00027835922 -232.92529 0 930300 -232.92529 -232.92529 0.00022965673 -9.3279987e-05 0.00046038071 0.00032186947 -232.92529 0 930400 -232.92529 -232.92529 -5.0987876e-07 6.8560062e-05 1.540271e-05 -8.5492408e-05 -232.92529 0 930500 -232.92529 -232.92529 6.870569e-09 9.3726372e-09 4.7044453e-09 6.5346244e-09 -232.92529 0 930506 -232.92529 -232.92529 7.7413097e-09 7.3566516e-09 5.5590319e-09 1.0308245e-08 -232.92529 0 Loop time of 11.7367 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.92073208 -232.925291184 -232.925291184 Force two-norm initial, final = 0.982178 3.16616e-11 Force max component initial, final = 0.932407 2.25633e-11 Final line search alpha, max atom move = 1 2.25633e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.097 | 10.097 | 10.097 | 0.0 | 86.03 Neigh | 0.69187 | 0.69187 | 0.69187 | 0.0 | 5.89 Comm | 0.33478 | 0.33478 | 0.33478 | 0.0 | 2.85 Output | 0.02087 | 0.02087 | 0.02087 | 0.0 | 0.18 Modify | 0.0017273 | 0.0017273 | 0.0017273 | 0.0 | 0.01 Other | | 0.5906 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27555 ave 27555 max 27555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27555 Ave neighs/atom = 237.543 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930506 -233.03239 -233.03239 -115.17566 103.90072 25.685272 -475.11298 -233.03239 0 930600 -233.03818 -233.03818 -1.9258196 8.9435912 -11.897089 -2.8239613 -233.03818 0 930700 -233.03823 -233.03823 0.082262038 -0.1116321 -0.032767691 0.3911859 -233.03823 0 930800 -233.03823 -233.03823 -0.098048454 -0.18675665 -0.042490678 -0.064898034 -233.03823 0 930900 -233.03823 -233.03823 0.14547786 0.22472718 0.066230775 0.14547562 -233.03823 0 931000 -233.03823 -233.03823 -0.00076699603 -0.0014733152 0.0026994077 -0.0035270806 -233.03823 0 931100 -233.03823 -233.03823 2.052098e-05 0.00067504491 -0.0013507384 0.00073725639 -233.03823 0 931200 -233.03823 -233.03823 0.0005966618 0.0013417964 0.0011771501 -0.00072896111 -233.03823 0 931300 -233.03823 -233.03823 -1.365432e-07 -1.2235045e-07 -1.209129e-07 -1.6636625e-07 -233.03823 0 931400 -233.03823 -233.03823 -1.6855523e-09 -4.3290255e-09 -8.1237974e-09 7.396166e-09 -233.03823 0 931466 -233.03823 -233.03823 6.3412785e-09 7.0090673e-09 7.2636525e-09 4.7511158e-09 -233.03823 0 Loop time of 13.5142 on 1 procs for 960 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.032390272 -233.038226517 -233.038226517 Force two-norm initial, final = 1.0911 2.73943e-11 Force max component initial, final = 1.03951 1.58874e-11 Final line search alpha, max atom move = 1 1.58874e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.822 | 11.822 | 11.822 | 0.0 | 87.48 Neigh | 0.54293 | 0.54293 | 0.54293 | 0.0 | 4.02 Comm | 0.31299 | 0.31299 | 0.31299 | 0.0 | 2.32 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0019279 | 0.0019279 | 0.0019279 | 0.0 | 0.01 Other | | 0.8339 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27571 ave 27571 max 27571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27571 Ave neighs/atom = 237.681 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931466 -233.15621 -233.15621 -129.05389 98.975397 34.262632 -520.39971 -233.15621 0 931500 -233.16264 -233.16264 -39.031893 -16.971986 -68.352138 -31.771554 -233.16264 0 931600 -233.16324 -233.16324 -1.3225075 -1.1976422 -6.8106751 4.0407949 -233.16324 0 931700 -233.16329 -233.16329 0.31748687 -0.16591498 0.11022344 1.0081521 -233.16329 0 931800 -233.16329 -233.16329 0.065907565 -0.20726745 0.81607731 -0.41108717 -233.16329 0 931900 -233.16329 -233.16329 -0.032624859 -0.038553244 -0.065484317 0.0061629832 -233.16329 0 932000 -233.16329 -233.16329 -0.022130463 0.0062888304 -0.080173894 0.0074936742 -233.16329 0 932035 -233.16329 -233.16329 0.014085892 0.005811521 0.021244328 0.015201827 -233.16329 0 Loop time of 8.41047 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.156213484 -233.163288026 -233.163288026 Force two-norm initial, final = 1.18909 7.35133e-05 Force max component initial, final = 1.13816 4.64469e-05 Final line search alpha, max atom move = 1 4.64469e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7954 | 6.7954 | 6.7954 | 0.0 | 80.80 Neigh | 0.61703 | 0.61703 | 0.61703 | 0.0 | 7.34 Comm | 0.30143 | 0.30143 | 0.30143 | 0.0 | 3.58 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.01 Other | | 0.6952 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27581 ave 27581 max 27581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27581 Ave neighs/atom = 237.767 Neighbor list builds = 125 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 : 932035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932035 -233.28882 -233.28882 -131.21867 94.63843 46.7852 -535.07964 -233.28882 0 932100 -233.29645 -233.29645 -12.709779 -6.6887681 -19.285757 -12.154812 -233.29645 0 932200 -233.29665 -233.29665 -1.1933344 0.47373155 -3.4473612 -0.60637347 -233.29665 0 932300 -233.29667 -233.29667 3.0437362 4.8963789 0.74818696 3.4866429 -233.29667 0 932400 -233.29667 -233.29667 -0.2438413 -0.088223563 -0.29270049 -0.35059986 -233.29667 0 932500 -233.29667 -233.29667 -0.063869112 -0.073723355 0.054736988 -0.17262097 -233.29667 0 932600 -233.29667 -233.29667 -0.062699447 -0.057904809 -0.1471678 0.016974272 -233.29667 0 932700 -233.29668 -233.29668 -0.089162222 -0.10046564 -0.074165875 -0.092855154 -233.29668 0 932800 -233.29668 -233.29668 -0.032444002 -0.026970407 -0.035736456 -0.034625144 -233.29668 0 932900 -233.29668 -233.29668 0.00036749148 0.0013127813 3.0038536e-05 -0.00024034542 -233.29668 0 933000 -233.29668 -233.29668 5.9235066e-07 3.6150514e-06 -6.9064339e-06 5.0684345e-06 -233.29668 0 933100 -233.29668 -233.29668 1.5662165e-07 2.4162216e-07 -3.4807148e-07 5.7631429e-07 -233.29668 0 933200 -233.29668 -233.29668 1.4213326e-08 8.6786825e-08 4.7475336e-09 -4.889438e-08 -233.29668 0 933272 -233.29668 -233.29668 -6.8729456e-10 1.0227162e-09 3.4865807e-10 -3.433258e-09 -233.29668 0 Loop time of 17.3974 on 1 procs for 1237 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.288822933 -233.296675052 -233.296675052 Force two-norm initial, final = 1.22268 1.0471e-11 Force max component initial, final = 1.16978 7.50687e-12 Final line search alpha, max atom move = 1 7.50687e-12 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.409 | 15.409 | 15.409 | 0.0 | 88.57 Neigh | 0.5868 | 0.5868 | 0.5868 | 0.0 | 3.37 Comm | 0.41927 | 0.41927 | 0.41927 | 0.0 | 2.41 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.00 Modify | 0.00248 | 0.00248 | 0.00248 | 0.0 | 0.01 Other | | 0.9792 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27581 ave 27581 max 27581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27581 Ave neighs/atom = 237.767 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933272 -233.4251 -233.4251 -130.00558 79.483576 64.671286 -534.17159 -233.4251 0 933300 -233.43219 -233.43219 -24.366572 -61.830271 -24.391871 13.122426 -233.43219 0 933400 -233.43307 -233.43307 3.0787635 6.2754799 -3.0727188 6.0335293 -233.43307 0 933500 -233.43313 -233.43313 1.110993 0.13629565 -0.30516568 3.5018491 -233.43313 0 933600 -233.43313 -233.43313 -0.086026993 -0.10862371 -0.15939267 0.0099354042 -233.43313 0 933700 -233.43313 -233.43313 0.015747735 -0.099627761 0.16643517 -0.019564201 -233.43313 0 933800 -233.43313 -233.43313 0.0021993314 -0.016804157 0.001506459 0.021895692 -233.43313 0 933900 -233.43313 -233.43313 0.001648431 -0.010976486 -0.011498797 0.027420576 -233.43313 0 934000 -233.43313 -233.43313 0.00087060099 -0.0011768377 -0.00055549246 0.0043441332 -233.43313 0 934100 -233.43313 -233.43313 4.464877e-06 2.7897808e-05 -9.9497022e-05 8.4993845e-05 -233.43313 0 934200 -233.43313 -233.43313 5.1371297e-07 -5.8371262e-07 -1.0471883e-06 3.1720399e-06 -233.43313 0 934300 -233.43313 -233.43313 -9.4210854e-09 6.2120157e-09 -2.717702e-08 -7.2982519e-09 -233.43313 0 934371 -233.43313 -233.43313 9.3310264e-09 1.6398345e-08 4.0747974e-09 7.519937e-09 -233.43313 0 Loop time of 15.5533 on 1 procs for 1099 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.425097324 -233.433127932 -233.433127932 Force two-norm initial, final = 1.21983 4.07406e-11 Force max component initial, final = 1.16731 3.58135e-11 Final line search alpha, max atom move = 1 3.58135e-11 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.315 | 13.315 | 13.315 | 0.0 | 85.61 Neigh | 0.84335 | 0.84335 | 0.84335 | 0.0 | 5.42 Comm | 0.4088 | 0.4088 | 0.4088 | 0.0 | 2.63 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.018522 | 0.018522 | 0.018522 | 0.0 | 0.12 Other | | 0.9677 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27609 ave 27609 max 27609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27609 Ave neighs/atom = 238.009 Neighbor list builds = 152 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 : 934371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934371 -233.55833 -233.55833 -127.61619 48.376172 83.85957 -515.08431 -233.55833 0 934400 -233.56465 -233.56465 -4.1723463 -39.556011 -46.517642 73.556614 -233.56465 0 934500 -233.56568 -233.56568 3.0371338 -13.688808 -7.9245465 30.724756 -233.56568 0 934600 -233.5659 -233.5659 -7.8547856 -2.4835453 -8.4890598 -12.591752 -233.5659 0 934700 -233.5659 -233.5659 -0.070434158 -0.08862931 -0.10671595 -0.01595721 -233.5659 0 934800 -233.56591 -233.56591 -0.0036316749 0.16517456 -1.2455645 1.0694949 -233.56591 0 934900 -233.56591 -233.56591 0.098445103 0.07577993 0.13544652 0.084108858 -233.56591 0 935000 -233.56591 -233.56591 -0.001287861 -0.0030203031 -0.00016327479 -0.00068000501 -233.56591 0 935100 -233.56591 -233.56591 9.6215742e-06 -1.1265514e-05 4.5988988e-05 -5.8587521e-06 -233.56591 0 935200 -233.56591 -233.56591 5.20751e-07 4.9390962e-05 -4.7640092e-05 -1.8861721e-07 -233.56591 0 935300 -233.56591 -233.56591 -1.7521976e-08 2.4908891e-08 -1.2472047e-07 4.7245647e-08 -233.56591 0 935400 -233.56591 -233.56591 4.4873661e-09 1.2075172e-08 1.0527476e-09 3.341783e-10 -233.56591 0 935423 -233.56591 -233.56591 -9.4302573e-10 -1.166187e-09 -6.4603671e-10 -1.0168535e-09 -233.56591 0 Loop time of 15.7817 on 1 procs for 1052 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.558330103 -233.565905311 -233.565905311 Force two-norm initial, final = 1.17523 6.07899e-12 Force max component initial, final = 1.12515 2.54605e-12 Final line search alpha, max atom move = 1 2.54605e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.695 | 12.695 | 12.695 | 0.0 | 80.44 Neigh | 1.6035 | 1.6035 | 1.6035 | 0.0 | 10.16 Comm | 0.45754 | 0.45754 | 0.45754 | 0.0 | 2.90 Output | 0.020706 | 0.020706 | 0.020706 | 0.0 | 0.13 Modify | 0.022531 | 0.022531 | 0.022531 | 0.0 | 0.14 Other | | 0.9825 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27598 ave 27598 max 27598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27598 Ave neighs/atom = 237.914 Neighbor list builds = 295 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935423 -233.68079 -233.68079 -112.17093 12.519042 111.07333 -460.10516 -233.68079 0 935500 -233.68676 -233.68676 -1.3308568 -12.265303 20.619321 -12.346588 -233.68676 0 935600 -233.687 -233.687 3.0060331 2.3701836 4.3071066 2.3408093 -233.687 0 935700 -233.68701 -233.68701 1.588221 0.51500662 3.2127105 1.036946 -233.68701 0 935800 -233.68701 -233.68701 0.0707857 0.045033046 0.0098629809 0.15746107 -233.68701 0 935900 -233.68701 -233.68701 -0.044425246 -0.020966074 -0.079875948 -0.032433716 -233.68701 0 936000 -233.68701 -233.68701 -0.013559995 0.018826171 0.01744874 -0.076954896 -233.68701 0 936100 -233.68701 -233.68701 -0.081614463 0.13303661 -0.0084982618 -0.36938173 -233.68701 0 936200 -233.68701 -233.68701 -0.0026056641 -0.0041758014 0.0029614076 -0.0066025984 -233.68701 0 936300 -233.68701 -233.68701 0.0012048225 -0.00022437837 0.0045818218 -0.00074297593 -233.68701 0 936400 -233.68701 -233.68701 0.00025624252 0.0003837229 0.00019868359 0.00018632107 -233.68701 0 936500 -233.68701 -233.68701 -5.8705736e-05 -5.9961909e-05 -5.8880704e-05 -5.7274595e-05 -233.68701 0 936600 -233.68701 -233.68701 -4.3426217e-09 -4.8793452e-09 -3.0082565e-09 -5.1402634e-09 -233.68701 0 936700 -233.68701 -233.68701 -4.1501972e-10 4.0430172e-10 -3.7418345e-10 -1.2751774e-09 -233.68701 0 936702 -233.68701 -233.68701 7.9896464e-10 2.7857348e-10 7.8618912e-10 1.3321313e-09 -233.68701 0 Loop time of 17.9585 on 1 procs for 1279 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.680789625 -233.68701047 -233.68701047 Force two-norm initial, final = 1.06163 3.68335e-12 Force max component initial, final = 1.00468 2.90947e-12 Final line search alpha, max atom move = 1 2.90947e-12 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.482 | 15.482 | 15.482 | 0.0 | 86.21 Neigh | 0.86569 | 0.86569 | 0.86569 | 0.0 | 4.82 Comm | 0.45515 | 0.45515 | 0.45515 | 0.0 | 2.53 Output | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.00 Modify | 0.0025678 | 0.0025678 | 0.0025678 | 0.0 | 0.01 Other | | 1.153 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27624 ave 27624 max 27624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27624 Ave neighs/atom = 238.138 Neighbor list builds = 143 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936702 -233.78382 -233.78382 -96.198171 -37.167706 129.91453 -381.34133 -233.78382 0 936800 -233.78815 -233.78815 -11.651908 -3.2185401 -26.49974 -5.2374436 -233.78815 0 936900 -233.78818 -233.78818 1.0728126 0.60768982 0.87886527 1.7318828 -233.78818 0 937000 -233.78819 -233.78819 0.44967406 1.4786404 -1.0305181 0.90089983 -233.78819 0 937100 -233.78819 -233.78819 -0.039760121 -0.19716716 0.054273914 0.023612889 -233.78819 0 937200 -233.78819 -233.78819 -0.022616761 -0.16230019 0.066056195 0.028393706 -233.78819 0 937300 -233.78819 -233.78819 -0.010880624 0.04235755 -0.022921577 -0.052077845 -233.78819 0 937400 -233.78819 -233.78819 -0.0068328418 -0.0439041 0.024401991 -0.00099641617 -233.78819 0 937500 -233.78819 -233.78819 0.0009227377 0.00084352005 0.0011278544 0.00079683861 -233.78819 0 937600 -233.78819 -233.78819 1.6252117e-06 -4.5615508e-06 8.1980474e-06 1.2391384e-06 -233.78819 0 937700 -233.78819 -233.78819 2.0619155e-09 -4.1207998e-10 6.0207548e-09 5.770716e-10 -233.78819 0 937800 -233.78819 -233.78819 4.6971259e-09 5.8951223e-09 1.2276392e-08 -4.0801364e-09 -233.78819 0 937813 -233.78819 -233.78819 -2.611736e-10 -5.4522961e-11 -1.1136782e-09 3.8468038e-10 -233.78819 0 Loop time of 15.5553 on 1 procs for 1111 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.783820194 -233.788187629 -233.788187629 Force two-norm initial, final = 0.905961 3.62747e-12 Force max component initial, final = 0.832435 2.43001e-12 Final line search alpha, max atom move = 1 2.43001e-12 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.462 | 13.462 | 13.462 | 0.0 | 86.54 Neigh | 0.73308 | 0.73308 | 0.73308 | 0.0 | 4.71 Comm | 0.29682 | 0.29682 | 0.29682 | 0.0 | 1.91 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.00 Modify | 0.022684 | 0.022684 | 0.022684 | 0.0 | 0.15 Other | | 1.041 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27623 ave 27623 max 27623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27623 Ave neighs/atom = 238.129 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937813 -233.86024 -233.86024 -74.116706 -93.060606 152.25361 -281.54313 -233.86024 0 937900 -233.86261 -233.86261 2.0984402 5.8136698 6.3404812 -5.8588305 -233.86261 0 938000 -233.86267 -233.86267 -0.57924707 -0.50647255 -0.45169191 -0.77957675 -233.86267 0 938100 -233.86267 -233.86267 0.11330509 0.23587593 -0.15446922 0.25850855 -233.86267 0 938200 -233.86267 -233.86267 -0.0076130781 0.080474051 -0.10107889 -0.0022343906 -233.86267 0 938300 -233.86267 -233.86267 0.0011548345 -0.03108873 -0.018669175 0.053222409 -233.86267 0 938400 -233.86267 -233.86267 0.012435175 0.015904952 0.012390455 0.0090101187 -233.86267 0 938500 -233.86267 -233.86267 0.0088489192 0.0067930798 -0.00059378329 0.020347461 -233.86267 0 938600 -233.86267 -233.86267 0.00013536989 0.00064473593 0.001081519 -0.0013201453 -233.86267 0 938700 -233.86267 -233.86267 2.9028021e-06 3.3177613e-06 3.6750624e-06 1.7155827e-06 -233.86267 0 938767 -233.86267 -233.86267 -2.8803197e-08 -1.0866342e-07 3.8054704e-08 -1.5800877e-08 -233.86267 0 Loop time of 13.5734 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 = -233.860235205 -233.862673769 -233.862673769 Force two-norm initial, final = 0.742747 2.84262e-10 Force max component initial, final = 0.61443 2.37125e-10 Final line search alpha, max atom move = 1 2.37125e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.426 | 11.426 | 11.426 | 0.0 | 84.18 Neigh | 0.85565 | 0.85565 | 0.85565 | 0.0 | 6.30 Comm | 0.2984 | 0.2984 | 0.2984 | 0.0 | 2.20 Output | 0.020821 | 0.020821 | 0.020821 | 0.0 | 0.15 Modify | 0.0019281 | 0.0019281 | 0.0019281 | 0.0 | 0.01 Other | | 0.9705 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27623 ave 27623 max 27623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27623 Ave neighs/atom = 238.129 Neighbor list builds = 142 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 : 938767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938767 -233.90573 -233.90573 -44.838338 -140.37091 172.30776 -166.45186 -233.90573 0 938800 -233.9066 -233.9066 2.8418094 -5.4018135 10.45008 3.4771617 -233.9066 0 938900 -233.90667 -233.90667 -0.64593538 -3.5997336 -1.3076889 2.9696163 -233.90667 0 939000 -233.90668 -233.90668 0.34449645 -0.28710205 0.48937291 0.8312185 -233.90668 0 939100 -233.90668 -233.90668 0.12131518 0.23322091 0.18922351 -0.05849889 -233.90668 0 939200 -233.90668 -233.90668 0.0035915114 0.01983411 -0.042973037 0.033913461 -233.90668 0 939300 -233.90668 -233.90668 0.0016295095 -0.0012304197 0.0031754261 0.002943522 -233.90668 0 939400 -233.90668 -233.90668 0.0031183347 0.0013316707 0.0037801795 0.0042431538 -233.90668 0 939500 -233.90668 -233.90668 0.00071663851 0.00079693908 0.0006235784 0.00072939805 -233.90668 0 939600 -233.90668 -233.90668 -1.5637357e-08 6.5329591e-09 -3.278388e-08 -2.0661151e-08 -233.90668 0 939700 -233.90668 -233.90668 -2.6966095e-09 -1.9261097e-09 -2.1493174e-09 -4.0144016e-09 -233.90668 0 939713 -233.90668 -233.90668 2.4586979e-09 8.9737549e-10 3.5640645e-09 2.9146536e-09 -233.90668 0 Loop time of 13.0742 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.905727085 -233.906676446 -233.906676446 Force two-norm initial, final = 0.612553 1.22144e-11 Force max component initial, final = 0.375969 7.7734e-12 Final line search alpha, max atom move = 1 7.7734e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.475 | 11.475 | 11.475 | 0.0 | 87.77 Neigh | 0.38469 | 0.38469 | 0.38469 | 0.0 | 2.94 Comm | 0.29238 | 0.29238 | 0.29238 | 0.0 | 2.24 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0019 | 0.0019 | 0.0019 | 0.0 | 0.01 Other | | 0.9194 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27644 ave 27644 max 27644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27644 Ave neighs/atom = 238.31 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 : 939713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939713 -233.92032 -233.92032 -13.665446 -174.66 185.30093 -51.637268 -233.92032 0 939800 -233.92055 -233.92055 -0.65235574 -1.0933139 0.28677014 -1.1505235 -233.92055 0 939900 -233.92055 -233.92055 -0.04400156 -0.22426544 0.47658327 -0.38432251 -233.92055 0 940000 -233.92055 -233.92055 -0.05933746 0.23947847 -0.52688938 0.10939854 -233.92055 0 940100 -233.92055 -233.92055 -0.047238677 0.24250915 0.017244539 -0.40146972 -233.92055 0 940200 -233.92055 -233.92055 0.087593142 0.0064929158 0.07030048 0.18598603 -233.92055 0 940300 -233.92055 -233.92055 0.049348149 0.034316413 0.049076692 0.064651342 -233.92055 0 940400 -233.92055 -233.92055 0.051143229 0.088868909 0.053215313 0.011345465 -233.92055 0 940500 -233.92055 -233.92055 -0.00019937718 0.0048785084 -0.00080349121 -0.0046731488 -233.92055 0 940600 -233.92055 -233.92055 -2.0016323e-05 1.7813519e-06 -4.3261632e-05 -1.856869e-05 -233.92055 0 940700 -233.92055 -233.92055 2.5145222e-08 3.4543827e-07 -2.5880739e-07 -1.1195217e-08 -233.92055 0 940730 -233.92055 -233.92055 5.0304586e-09 3.5594782e-10 -2.0708018e-09 1.680623e-08 -233.92055 0 Loop time of 13.7798 on 1 procs for 1017 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.920316489 -233.920550578 -233.920550578 Force two-norm initial, final = 0.567786 5.72996e-11 Force max component initial, final = 0.404276 3.66677e-11 Final line search alpha, max atom move = 1 3.66677e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.374 | 12.374 | 12.374 | 0.0 | 89.80 Neigh | 0.12379 | 0.12379 | 0.12379 | 0.0 | 0.90 Comm | 0.40008 | 0.40008 | 0.40008 | 0.0 | 2.90 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0020962 | 0.0020962 | 0.0020962 | 0.0 | 0.02 Other | | 0.8791 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27636 ave 27636 max 27636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27636 Ave neighs/atom = 238.241 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 : 940730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940730 -233.90847 -233.90847 12.082461 -198.38342 188.90253 45.72827 -233.90847 0 940800 -233.90869 -233.90869 0.65825273 -0.48652872 0.32567848 2.1356084 -233.90869 0 940900 -233.90869 -233.90869 -0.34046025 0.63861668 -1.0901185 -0.56987894 -233.90869 0 941000 -233.90869 -233.90869 -0.25498453 -0.26992048 -0.22517509 -0.26985804 -233.90869 0 941100 -233.90869 -233.90869 -0.040490025 -0.039319648 -0.04213595 -0.040014478 -233.90869 0 941200 -233.90869 -233.90869 -0.0033093128 -0.013254281 0.01419935 -0.010873008 -233.90869 0 941300 -233.90869 -233.90869 -1.2350358e-05 -1.7495364e-05 -7.1683188e-05 5.2127479e-05 -233.90869 0 941400 -233.90869 -233.90869 -9.2827625e-06 0.00012496994 -7.6708242e-05 -7.610998e-05 -233.90869 0 941500 -233.90869 -233.90869 -9.2527716e-09 -9.7035278e-08 5.5842543e-08 1.3434421e-08 -233.90869 0 941600 -233.90869 -233.90869 1.1385255e-08 -4.6247671e-09 2.3361487e-08 1.5419045e-08 -233.90869 0 941634 -233.90869 -233.90869 -5.2864975e-10 5.5174741e-10 -6.6181063e-11 -2.0715156e-09 -233.90869 0 Loop time of 12.3391 on 1 procs for 904 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.908470585 -233.908694109 -233.908694109 Force two-norm initial, final = 0.606546 5.76923e-12 Force max component initial, final = 0.432805 4.51922e-12 Final line search alpha, max atom move = 1 4.51922e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.903 | 10.903 | 10.903 | 0.0 | 88.36 Neigh | 0.2546 | 0.2546 | 0.2546 | 0.0 | 2.06 Comm | 0.29294 | 0.29294 | 0.29294 | 0.0 | 2.37 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.022346 | 0.022346 | 0.022346 | 0.0 | 0.18 Other | | 0.8655 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27643 ave 27643 max 27643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27643 Ave neighs/atom = 238.302 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 : 941634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941634 -233.87758 -233.87758 31.31817 -206.08808 182.56052 117.48207 -233.87758 0 941700 -233.87812 -233.87812 -0.54004905 -0.97810804 0.19409369 -0.83613282 -233.87812 0 941800 -233.87812 -233.87812 0.16264856 1.1724111 0.080763843 -0.76522923 -233.87812 0 941900 -233.87813 -233.87813 0.18387454 -0.35709285 0.10324698 0.80546948 -233.87813 0 942000 -233.87813 -233.87813 0.15960842 0.30302547 0.22437896 -0.048579164 -233.87813 0 942100 -233.87813 -233.87813 -0.0075222513 -0.009057292 -0.023678502 0.01016904 -233.87813 0 942200 -233.87813 -233.87813 0.0030697863 0.039386253 -0.0067119756 -0.023464919 -233.87813 0 942300 -233.87813 -233.87813 0.00024998262 -0.00081307193 0.00063025483 0.00093276496 -233.87813 0 942400 -233.87813 -233.87813 6.7931994e-06 -0.00031268671 4.2284319e-05 0.00029078199 -233.87813 0 942488 -233.87813 -233.87813 3.2683116e-09 6.9125575e-08 -1.1855684e-08 -4.7464956e-08 -233.87813 0 Loop time of 11.7386 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 = -233.877580317 -233.878125884 -233.878125884 Force two-norm initial, final = 0.656177 1.87451e-10 Force max component initial, final = 0.449626 1.50878e-10 Final line search alpha, max atom move = 1 1.50878e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.26 | 10.26 | 10.26 | 0.0 | 87.40 Neigh | 0.22232 | 0.22232 | 0.22232 | 0.0 | 1.89 Comm | 0.31568 | 0.31568 | 0.31568 | 0.0 | 2.69 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0017655 | 0.0017655 | 0.0017655 | 0.0 | 0.02 Other | | 0.9387 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27766 ave 27766 max 27766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27766 Ave neighs/atom = 239.362 Neighbor list builds = 55 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942488 -233.83598 -233.83598 40.108128 -204.07361 166.7031 157.69489 -233.83598 0 942500 -233.83667 -233.83667 -1.1267416 3.8946156 0.64721088 -7.9220513 -233.83667 0 942600 -233.83682 -233.83682 -0.71761447 -1.6401116 0.27934299 -0.79207483 -233.83682 0 942700 -233.83682 -233.83682 -0.61320243 -0.2269098 -0.55313903 -1.0595585 -233.83682 0 942800 -233.83682 -233.83682 0.030381994 0.072712126 -0.11997306 0.13840691 -233.83682 0 942900 -233.83682 -233.83682 0.0069786533 0.0073373249 0.0061392787 0.0074593564 -233.83682 0 943000 -233.83682 -233.83682 0.0012075543 0.0015010919 0.00066237801 0.0014591931 -233.83682 0 943100 -233.83682 -233.83682 5.8064132e-06 1.2358625e-05 -1.3892798e-05 1.8953413e-05 -233.83682 0 943200 -233.83682 -233.83682 8.5695863e-08 -7.6224155e-07 -3.6219982e-07 1.381529e-06 -233.83682 0 943300 -233.83682 -233.83682 4.2673885e-09 -1.5929478e-09 7.945318e-09 6.4497952e-09 -233.83682 0 943400 -233.83682 -233.83682 -3.2761136e-09 -4.1010333e-09 -1.9700618e-09 -3.7572456e-09 -233.83682 0 943402 -233.83682 -233.83682 2.2436834e-11 -9.5464723e-10 -6.8851413e-10 1.7104719e-09 -233.83682 0 Loop time of 12.6579 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.835979983 -233.836817501 -233.836817501 Force two-norm initial, final = 0.675431 5.01333e-12 Force max component initial, final = 0.445263 3.73173e-12 Final line search alpha, max atom move = 1 3.73173e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.413 | 11.413 | 11.413 | 0.0 | 90.17 Neigh | 0.38432 | 0.38432 | 0.38432 | 0.0 | 3.04 Comm | 0.23409 | 0.23409 | 0.23409 | 0.0 | 1.85 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.0018065 | 0.0018065 | 0.0018065 | 0.0 | 0.01 Other | | 0.6242 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27806 ave 27806 max 27806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27806 Ave neighs/atom = 239.707 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943402 -233.79152 -233.79152 41.783871 -187.44424 143.57898 169.21688 -233.79152 0 943500 -233.79242 -233.79242 2.4055602 4.1567612 3.5320619 -0.47214235 -233.79242 0 943600 -233.79243 -233.79243 -1.2060447 1.9451595 -4.6377305 -0.92556318 -233.79243 0 943700 -233.79243 -233.79243 -0.017744429 0.017030773 0.051370728 -0.12163479 -233.79243 0 943800 -233.79243 -233.79243 0.078208182 0.091364292 0.10081294 0.042447311 -233.79243 0 943900 -233.79243 -233.79243 0.008410551 0.016186633 0.01588044 -0.0068354201 -233.79243 0 944000 -233.79243 -233.79243 0.00057991105 0.00052615112 0.00057955114 0.00063403088 -233.79243 0 944100 -233.79243 -233.79243 5.6864934e-05 3.0568524e-05 2.3799686e-05 0.00011622659 -233.79243 0 944153 -233.79243 -233.79243 5.0492628e-06 3.9171545e-06 4.0390326e-06 7.1916013e-06 -233.79243 0 Loop time of 10.6927 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.791520421 -233.792429041 -233.792429041 Force two-norm initial, final = 0.64047 4.84422e-08 Force max component initial, final = 0.40902 1.56913e-08 Final line search alpha, max atom move = 1 1.56913e-08 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3946 | 9.3946 | 9.3946 | 0.0 | 87.86 Neigh | 0.52838 | 0.52838 | 0.52838 | 0.0 | 4.94 Comm | 0.20778 | 0.20778 | 0.20778 | 0.0 | 1.94 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.01 Other | | 0.5602 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27810 ave 27810 max 27810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27810 Ave neighs/atom = 239.741 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944153 -233.75037 -233.75037 40.431531 -154.01627 119.44245 155.86841 -233.75037 0 944200 -233.7511 -233.7511 -0.63718529 0.35088274 -4.3613877 2.098949 -233.7511 0 944300 -233.75113 -233.75113 0.51805107 -2.4441513 2.2783229 1.7199816 -233.75113 0 944400 -233.75113 -233.75113 0.4176351 0.55150268 0.31388504 0.38751759 -233.75113 0 944500 -233.75113 -233.75113 0.20191813 0.0088906532 0.18730422 0.40955951 -233.75113 0 944600 -233.75113 -233.75113 0.041307191 -0.087412922 -0.037646013 0.24898051 -233.75113 0 944700 -233.75113 -233.75113 -7.925833e-06 -2.7763681e-06 -0.00048421228 0.00046321115 -233.75113 0 944800 -233.75113 -233.75113 -0.00022958891 -0.00022905272 -0.00021727122 -0.0002424428 -233.75113 0 944900 -233.75113 -233.75113 9.6644508e-07 1.3525372e-07 1.7924866e-06 9.7159496e-07 -233.75113 0 945000 -233.75113 -233.75113 -3.3406035e-08 1.7881535e-08 -1.9903504e-08 -9.8196135e-08 -233.75113 0 945078 -233.75113 -233.75113 -3.0710526e-10 -1.246267e-09 -9.4086068e-10 1.2658119e-09 -233.75113 0 Loop time of 12.8089 on 1 procs for 925 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.750366575 -233.75113376 -233.75113376 Force two-norm initial, final = 0.551331 4.94929e-12 Force max component initial, final = 0.340153 2.76218e-12 Final line search alpha, max atom move = 1 2.76218e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.299 | 11.299 | 11.299 | 0.0 | 88.21 Neigh | 0.37242 | 0.37242 | 0.37242 | 0.0 | 2.91 Comm | 0.27566 | 0.27566 | 0.27566 | 0.0 | 2.15 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.001847 | 0.001847 | 0.001847 | 0.0 | 0.01 Other | | 0.86 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27850 ave 27850 max 27850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27850 Ave neighs/atom = 240.086 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 : 945078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945078 -233.71699 -233.71699 36.869025 -112.65175 89.871926 133.3869 -233.71699 0 945100 -233.71744 -233.71744 2.1329934 2.8506688 2.7512031 0.79710825 -233.71744 0 945200 -233.71751 -233.71751 0.1814296 0.4274123 0.22836999 -0.11149349 -233.71751 0 945300 -233.71751 -233.71751 -0.019704235 -0.073141643 0.063697458 -0.04966852 -233.71751 0 945400 -233.71751 -233.71751 -0.0019319993 0.0049262865 -0.00010547743 -0.010616807 -233.71751 0 945464 -233.71751 -233.71751 2.8123278e-05 -0.00027940569 -0.00017792335 0.00054169888 -233.71751 0 Loop time of 5.53294 on 1 procs for 386 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.716991812 -233.717511163 -233.717511163 Force two-norm initial, final = 0.43431 1.48548e-06 Force max component initial, final = 0.29112 1.1822e-06 Final line search alpha, max atom move = 1 1.1822e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7073 | 4.7073 | 4.7073 | 0.0 | 85.08 Neigh | 0.28979 | 0.28979 | 0.28979 | 0.0 | 5.24 Comm | 0.22086 | 0.22086 | 0.22086 | 0.0 | 3.99 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.01 Other | | 0.3141 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27837 ave 27837 max 27837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27837 Ave neighs/atom = 239.974 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 : 945464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945464 -233.6945 -233.6945 23.014644 -74.36102 58.2228 85.182152 -233.6945 0 945500 -233.69471 -233.69471 0.3057641 1.0601857 2.2972885 -2.4401819 -233.69471 0 945600 -233.69473 -233.69473 0.70883284 0.60295524 1.2761671 0.24737621 -233.69473 0 945700 -233.69473 -233.69473 -0.97457117 -1.3276498 -0.8961933 -0.69987042 -233.69473 0 945800 -233.69473 -233.69473 -0.3628604 -1.1153746 -0.13614983 0.1629432 -233.69473 0 945900 -233.69473 -233.69473 0.070604879 0.072950962 0.13192276 0.0069409144 -233.69473 0 946000 -233.69473 -233.69473 -0.00091212901 -0.0035645738 0.0053492596 -0.0045210728 -233.69473 0 946100 -233.69473 -233.69473 -0.0022971164 -0.0026236489 -0.0028509782 -0.0014167221 -233.69473 0 946148 -233.69473 -233.69473 0.00023736996 0.00087661036 -0.0013529547 0.0011884542 -233.69473 0 Loop time of 9.4954 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.694496083 -233.69472665 -233.69472665 Force two-norm initial, final = 0.281657 4.41952e-06 Force max component initial, final = 0.185929 2.95307e-06 Final line search alpha, max atom move = 1 2.95307e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2946 | 8.2946 | 8.2946 | 0.0 | 87.35 Neigh | 0.34505 | 0.34505 | 0.34505 | 0.0 | 3.63 Comm | 0.21236 | 0.21236 | 0.21236 | 0.0 | 2.24 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0013735 | 0.0013735 | 0.0013735 | 0.0 | 0.01 Other | | 0.6418 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27859 ave 27859 max 27859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27859 Ave neighs/atom = 240.164 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 : 946148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946148 -233.68466 -233.68466 10.609853 -30.988982 23.738437 39.080104 -233.68466 0 946200 -233.68471 -233.68471 -0.25458805 -0.34572416 -0.17050594 -0.24753405 -233.68471 0 946300 -233.68471 -233.68471 0.087652418 0.064544703 0.025734725 0.17267783 -233.68471 0 946400 -233.68471 -233.68471 -0.0052440172 0.019573499 0.0052799769 -0.040585528 -233.68471 0 946500 -233.68471 -233.68471 0.44913732 0.49697055 0.5474758 0.30296561 -233.68471 0 946600 -233.68471 -233.68471 0.053647495 0.060978341 0.052326787 0.047637356 -233.68471 0 946700 -233.68471 -233.68471 0.013920904 0.023905401 -0.018766417 0.036623728 -233.68471 0 946800 -233.68471 -233.68471 0.0023419293 0.0049187312 -1.0922083e-05 0.0021179788 -233.68471 0 946900 -233.68471 -233.68471 -2.727139e-06 6.5610726e-05 -5.3681084e-05 -2.0111059e-05 -233.68471 0 946936 -233.68471 -233.68471 8.3049945e-07 5.2053062e-07 8.6588807e-07 1.1050797e-06 -233.68471 0 Loop time of 10.6592 on 1 procs for 788 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.684658396 -233.684708752 -233.684708752 Force two-norm initial, final = 0.12258 3.31012e-09 Force max component initial, final = 0.0853057 2.41218e-09 Final line search alpha, max atom move = 1 2.41218e-09 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.727 | 9.727 | 9.727 | 0.0 | 91.26 Neigh | 0.057139 | 0.057139 | 0.057139 | 0.0 | 0.54 Comm | 0.35805 | 0.35805 | 0.35805 | 0.0 | 3.36 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0016568 | 0.0016568 | 0.0016568 | 0.0 | 0.02 Other | | 0.515 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 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 : 946936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946936 -233.6885 -233.6885 -0.40333701 17.536605 -8.281374 -10.465242 -233.6885 0 947000 -233.68851 -233.68851 -0.062416982 0.042025157 -0.19831467 -0.03096143 -233.68851 0 947100 -233.68851 -233.68851 -0.18612703 -0.32158589 0.030867018 -0.26766221 -233.68851 0 947200 -233.68851 -233.68851 -0.037346416 -0.050671723 -0.060482377 -0.00088514828 -233.68851 0 947300 -233.68851 -233.68851 0.00035771786 0.023516051 0.0051626339 -0.027605532 -233.68851 0 947400 -233.68851 -233.68851 -0.011140411 -0.024312391 -0.001397574 -0.0077112676 -233.68851 0 947500 -233.68851 -233.68851 -0.0013298409 0.00010819713 -0.0019724763 -0.0021252436 -233.68851 0 947600 -233.68851 -233.68851 -0.001417979 0.0024292242 -0.00088800791 -0.0057951532 -233.68851 0 947700 -233.68851 -233.68851 -0.00013072408 -3.5570945e-05 -0.0002308239 -0.0001257774 -233.68851 0 947800 -233.68851 -233.68851 1.8540635e-08 -7.2232599e-08 8.9007524e-08 3.8846981e-08 -233.68851 0 947900 -233.68851 -233.68851 1.8125147e-08 -2.2573857e-09 2.0458314e-08 3.6174512e-08 -233.68851 0 947977 -233.68851 -233.68851 -1.091969e-09 -2.6093618e-09 -1.6331305e-09 9.6658526e-10 -233.68851 0 Loop time of 13.9376 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.688501389 -233.688510973 -233.688510973 Force two-norm initial, final = 0.0491613 7.78788e-12 Force max component initial, final = 0.0382807 5.69583e-12 Final line search alpha, max atom move = 1 5.69583e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.665 | 12.665 | 12.665 | 0.0 | 90.87 Neigh | 0.001853 | 0.001853 | 0.001853 | 0.0 | 0.01 Comm | 0.23188 | 0.23188 | 0.23188 | 0.0 | 1.66 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0021014 | 0.0021014 | 0.0021014 | 0.0 | 0.02 Other | | 1.036 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27879 ave 27879 max 27879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27879 Ave neighs/atom = 240.336 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 : 947977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947977 -233.70569 -233.70569 -14.35743 58.651335 -39.944822 -61.778803 -233.70569 0 948000 -233.7058 -233.7058 -0.079468972 1.9660602 -3.6898702 1.4854032 -233.7058 0 948100 -233.70581 -233.70581 -0.14993847 -0.33116599 0.16588773 -0.28453716 -233.70581 0 948200 -233.70581 -233.70581 -0.217262 -0.62253689 0.2619949 -0.29124401 -233.70581 0 948300 -233.70581 -233.70581 -0.33054951 -0.46298599 -0.22028192 -0.30838062 -233.70581 0 948400 -233.70581 -233.70581 -0.049240931 -0.0070611314 -0.029572758 -0.1110889 -233.70581 0 948500 -233.70581 -233.70581 -0.016494031 -0.0075362782 -0.066788 0.024842184 -233.70581 0 948600 -233.70581 -233.70581 0.0086617468 0.0066204698 0.018144354 0.0012204165 -233.70581 0 948700 -233.70581 -233.70581 -0.00010647282 0.0055556523 -0.0037794419 -0.0020956288 -233.70581 0 948800 -233.70581 -233.70581 2.6172401e-08 -1.0539677e-06 1.3664122e-06 -2.3392727e-07 -233.70581 0 948852 -233.70581 -233.70581 4.9107817e-08 1.5314331e-06 -7.251349e-07 -6.5897475e-07 -233.70581 0 Loop time of 11.8397 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.705687484 -233.70581478 -233.70581478 Force two-norm initial, final = 0.208311 3.99764e-09 Force max component initial, final = 0.134857 3.34255e-09 Final line search alpha, max atom move = 1 3.34255e-09 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.574 | 10.574 | 10.574 | 0.0 | 89.31 Neigh | 0.1094 | 0.1094 | 0.1094 | 0.0 | 0.92 Comm | 0.2697 | 0.2697 | 0.2697 | 0.0 | 2.28 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0017853 | 0.0017853 | 0.0017853 | 0.0 | 0.02 Other | | 0.8844 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 948852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948852 -233.73466 -233.73466 -29.784298 91.820396 -70.943376 -110.22991 -233.73466 0 948900 -233.73502 -233.73502 8.9984927 0.72194496 3.5873183 22.686215 -233.73502 0 949000 -233.73503 -233.73503 -0.099990765 -0.45208273 -1.0430606 1.195171 -233.73503 0 949100 -233.73503 -233.73503 0.27224355 0.1479166 -0.23919882 0.90801288 -233.73503 0 949200 -233.73503 -233.73503 -0.43310347 -0.57600187 -0.26271224 -0.46059628 -233.73503 0 949300 -233.73503 -233.73503 0.013525397 -0.099020819 0.032525865 0.10707115 -233.73503 0 949400 -233.73503 -233.73503 0.011161527 -0.024239703 -0.078910434 0.13663472 -233.73503 0 949500 -233.73503 -233.73503 0.0039389965 0.0073547696 -0.016615346 0.021077566 -233.73503 0 949600 -233.73503 -233.73503 0.00018012148 0.0007578164 -0.00049091983 0.00027346788 -233.73503 0 949602 -233.73503 -233.73503 8.4475658e-05 6.2249892e-05 6.1750075e-05 0.00012942701 -233.73503 0 Loop time of 10.2638 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 = -233.73466041 -233.735032173 -233.735032173 Force two-norm initial, final = 0.354238 1.26924e-06 Force max component initial, final = 0.240612 2.82529e-07 Final line search alpha, max atom move = 1 2.82529e-07 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0691 | 9.0691 | 9.0691 | 0.0 | 88.36 Neigh | 0.3426 | 0.3426 | 0.3426 | 0.0 | 3.34 Comm | 0.25237 | 0.25237 | 0.25237 | 0.0 | 2.46 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0015166 | 0.0015166 | 0.0015166 | 0.0 | 0.01 Other | | 0.5978 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27895 ave 27895 max 27895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27895 Ave neighs/atom = 240.474 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 : 949602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949602 -233.77282 -233.77282 -39.617324 128.67977 -100.9821 -146.54964 -233.77282 0 949700 -233.77347 -233.77347 1.6428187 1.1308663 0.79652737 3.0010626 -233.77347 0 949800 -233.77347 -233.77347 0.047320298 0.28314473 -0.96319643 0.82201259 -233.77347 0 949900 -233.77347 -233.77347 0.083923129 0.18623783 -0.13177415 0.1973057 -233.77347 0 950000 -233.77347 -233.77347 -0.055486357 -0.090278866 0.026078191 -0.1022584 -233.77347 0 950100 -233.77347 -233.77347 -0.096310142 -0.12202473 -0.065478399 -0.1014273 -233.77347 0 950200 -233.77347 -233.77347 -0.042435207 -0.044560653 -0.03603064 -0.046714328 -233.77347 0 950300 -233.77347 -233.77347 -0.010501858 -0.0091155111 -0.0063720158 -0.016018047 -233.77347 0 950400 -233.77347 -233.77347 -1.8484404e-05 -1.056428e-05 -2.5555909e-05 -1.9333024e-05 -233.77347 0 950412 -233.77347 -233.77347 -2.8413749e-06 -1.041248e-05 -1.0500953e-05 1.2389308e-05 -233.77347 0 Loop time of 11.1003 on 1 procs for 810 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.772817146 -233.773470781 -233.773470781 Force two-norm initial, final = 0.485492 3.45085e-07 Force max component initial, final = 0.319866 8.99492e-08 Final line search alpha, max atom move = 1 8.99492e-08 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8276 | 9.8276 | 9.8276 | 0.0 | 88.53 Neigh | 0.27987 | 0.27987 | 0.27987 | 0.0 | 2.52 Comm | 0.2472 | 0.2472 | 0.2472 | 0.0 | 2.23 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.01 Other | | 0.7437 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 950412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950412 -233.81629 -233.81629 -46.186937 160.25195 -129.525 -169.28775 -233.81629 0 950500 -233.81716 -233.81716 -6.3471101 -2.9970159 -10.393273 -5.6510416 -233.81716 0 950600 -233.81717 -233.81717 -0.012891744 -0.13671969 0.092687485 0.0053569765 -233.81717 0 950700 -233.81717 -233.81717 -0.021741607 0.0055680032 -0.072204922 0.0014120973 -233.81717 0 950800 -233.81717 -233.81717 -0.0020368011 0.010431025 -0.003408213 -0.013133215 -233.81717 0 950900 -233.81717 -233.81717 -0.00064649626 -0.0010793865 0.000863564 -0.0017236662 -233.81717 0 951000 -233.81717 -233.81717 -7.3429217e-07 -7.8962393e-06 3.1762434e-06 2.5171194e-06 -233.81717 0 951034 -233.81717 -233.81717 -2.3670724e-05 -1.110156e-05 -3.9015579e-05 -2.0895033e-05 -233.81717 0 Loop time of 8.70825 on 1 procs for 622 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.816293309 -233.817167929 -233.817167929 Force two-norm initial, final = 0.588575 9.97529e-08 Force max component initial, final = 0.369458 8.51546e-08 Final line search alpha, max atom move = 1 8.51546e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.574 | 7.574 | 7.574 | 0.0 | 86.98 Neigh | 0.26451 | 0.26451 | 0.26451 | 0.0 | 3.04 Comm | 0.2595 | 0.2595 | 0.2595 | 0.0 | 2.98 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.021654 | 0.021654 | 0.021654 | 0.0 | 0.25 Other | | 0.5883 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951034 -233.8598 -233.8598 -43.933802 188.07698 -152.42633 -167.45206 -233.8598 0 951100 -233.86069 -233.86069 -1.8546386 -4.3223126 -0.0042128248 -1.2373903 -233.86069 0 951200 -233.8607 -233.8607 -0.3399976 -0.8369991 0.028542162 -0.21153586 -233.8607 0 951300 -233.8607 -233.8607 -0.9212301 -0.43610039 -1.6691691 -0.65842078 -233.8607 0 951400 -233.8607 -233.8607 -0.15454002 -0.32640187 -0.018217731 -0.11900045 -233.8607 0 951500 -233.8607 -233.8607 0.0018891411 -0.0027480947 0.0054214683 0.0029940498 -233.8607 0 951600 -233.8607 -233.8607 0.00010369438 0.00065309083 -7.8037374e-05 -0.00026397031 -233.8607 0 951700 -233.8607 -233.8607 1.3507452e-05 -1.5154267e-05 8.1740875e-06 4.7502536e-05 -233.8607 0 951800 -233.8607 -233.8607 -5.4577474e-09 -1.1879436e-08 -9.4218303e-09 4.9280236e-09 -233.8607 0 951900 -233.8607 -233.8607 2.4602367e-09 1.3005239e-09 -2.0354614e-09 8.1156476e-09 -233.8607 0 951934 -233.8607 -233.8607 -3.1064393e-09 -3.3791508e-09 -1.1310489e-09 -4.8091181e-09 -233.8607 0 Loop time of 12.357 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.859797691 -233.860699359 -233.860699359 Force two-norm initial, final = 0.648243 1.34966e-11 Force max component initial, final = 0.410417 1.04953e-11 Final line search alpha, max atom move = 1 1.04953e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.772 | 10.772 | 10.772 | 0.0 | 87.17 Neigh | 0.32704 | 0.32704 | 0.32704 | 0.0 | 2.65 Comm | 0.24097 | 0.24097 | 0.24097 | 0.0 | 1.95 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.022228 | 0.022228 | 0.022228 | 0.0 | 0.18 Other | | 0.9944 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 951934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951934 -233.89656 -233.89656 -35.984891 198.83863 -170.91045 -135.88285 -233.89656 0 952000 -233.89722 -233.89722 3.1273673 3.044514 1.8286595 4.5089283 -233.89722 0 952100 -233.89725 -233.89725 -1.5649102 1.9384855 -3.2128927 -3.4203233 -233.89725 0 952200 -233.89725 -233.89725 -0.60102872 -1.949879 0.83740965 -0.69061687 -233.89725 0 952300 -233.89726 -233.89726 0.2360797 -0.44391296 0.21514838 0.93700369 -233.89726 0 952400 -233.89726 -233.89726 0.093678256 0.061899594 -0.034909692 0.25404487 -233.89726 0 952500 -233.89726 -233.89726 -0.0014182232 0.0038861117 0.0067370644 -0.014877846 -233.89726 0 952600 -233.89726 -233.89726 -0.00050556906 -0.00046107523 -0.00089332865 -0.00016230331 -233.89726 0 952700 -233.89726 -233.89726 -2.6304967e-06 2.7551581e-07 1.1682522e-05 -1.9849528e-05 -233.89726 0 952800 -233.89726 -233.89726 -9.5844997e-09 -8.4560181e-09 -4.2560728e-08 2.2263247e-08 -233.89726 0 952900 -233.89726 -233.89726 -1.259238e-10 -7.6838853e-10 -3.450247e-10 7.3564185e-10 -233.89726 0 952923 -233.89726 -233.89726 -1.5411174e-09 -1.6788509e-09 -2.1830818e-09 -7.6141965e-10 -233.89726 0 Loop time of 13.8706 on 1 procs for 989 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.896561054 -233.897255653 -233.897255653 Force two-norm initial, final = 0.648547 6.40229e-12 Force max component initial, final = 0.433855 4.76424e-12 Final line search alpha, max atom move = 1 4.76424e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.92 | 11.92 | 11.92 | 0.0 | 85.94 Neigh | 0.67696 | 0.67696 | 0.67696 | 0.0 | 4.88 Comm | 0.41773 | 0.41773 | 0.41773 | 0.0 | 3.01 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0019581 | 0.0019581 | 0.0019581 | 0.0 | 0.01 Other | | 0.8538 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27761 ave 27761 max 27761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27761 Ave neighs/atom = 239.319 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 : 952923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952923 -233.91865 -233.91865 -23.889847 199.6659 -184.85988 -86.475562 -233.91865 0 953000 -233.91901 -233.91901 -0.76987981 -0.018846346 -1.4073406 -0.88345245 -233.91901 0 953100 -233.91901 -233.91901 0.030813178 0.16940794 0.016171662 -0.093140065 -233.91901 0 953200 -233.91901 -233.91901 -0.033254165 0.056388305 0.13504934 -0.29120014 -233.91901 0 953300 -233.91901 -233.91901 0.0001630549 -0.00035084866 -0.0042963633 0.0051363767 -233.91901 0 953400 -233.91901 -233.91901 5.6606592e-05 0.00022487366 -0.0001148194 5.9765521e-05 -233.91901 0 953410 -233.91901 -233.91901 -1.2109338e-05 -1.2021832e-05 -1.1095665e-05 -1.3210518e-05 -233.91901 0 Loop time of 6.73987 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 = -233.91864527 -233.919011411 -233.919011411 Force two-norm initial, final = 0.62457 5.16835e-08 Force max component initial, final = 0.435617 2.88231e-08 Final line search alpha, max atom move = 1 2.88231e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8731 | 5.8731 | 5.8731 | 0.0 | 87.14 Neigh | 0.24104 | 0.24104 | 0.24104 | 0.0 | 3.58 Comm | 0.11069 | 0.11069 | 0.11069 | 0.0 | 1.64 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.01 Other | | 0.5139 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27757 ave 27757 max 27757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27757 Ave neighs/atom = 239.284 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 : 953410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953410 -233.91807 -233.91807 0.98727814 191.12278 -191.50848 3.347538 -233.91807 0 953500 -233.91825 -233.91825 0.35419451 0.45721862 0.19600515 0.40935975 -233.91825 0 953600 -233.91825 -233.91825 0.12077257 0.58142231 -0.41324344 0.19413884 -233.91825 0 953700 -233.91825 -233.91825 -0.058809255 0.24630925 -0.74511598 0.32237897 -233.91825 0 953800 -233.91825 -233.91825 0.25646466 1.458879 0.13535895 -0.82484393 -233.91825 0 953900 -233.91825 -233.91825 0.0011176 0.0023905147 0.020116393 -0.019154108 -233.91825 0 954000 -233.91825 -233.91825 0.0086288498 0.0057960062 0.02368178 -0.0035912368 -233.91825 0 954100 -233.91825 -233.91825 0.00010671684 0.00031666099 7.089365e-05 -6.7404122e-05 -233.91825 0 954200 -233.91825 -233.91825 -5.4837604e-09 -3.5403495e-08 3.0821679e-08 -1.1869465e-08 -233.91825 0 954258 -233.91825 -233.91825 4.4922657e-09 4.2629974e-09 5.0825295e-09 4.13127e-09 -233.91825 0 Loop time of 11.4682 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.918070749 -233.9182545 -233.9182545 Force two-norm initial, final = 0.590539 2.13471e-11 Force max component initial, final = 0.417796 1.10919e-11 Final line search alpha, max atom move = 1 1.10919e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.327 | 10.327 | 10.327 | 0.0 | 90.05 Neigh | 0.075852 | 0.075852 | 0.075852 | 0.0 | 0.66 Comm | 0.34099 | 0.34099 | 0.34099 | 0.0 | 2.97 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.022165 | 0.022165 | 0.022165 | 0.0 | 0.19 Other | | 0.7016 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27756 ave 27756 max 27756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27756 Ave neighs/atom = 239.276 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 : 954258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954258 -233.8886 -233.8886 29.370418 160.4748 -184.51303 112.14948 -233.8886 0 954300 -233.88909 -233.88909 1.4194226 -0.75395131 2.928863 2.083356 -233.88909 0 954400 -233.88911 -233.88911 -5.5333685 -9.1682444 -6.7453176 -0.68654352 -233.88911 0 954500 -233.88912 -233.88912 -0.53731041 -0.79493826 -0.92809233 0.11109936 -233.88912 0 954600 -233.88912 -233.88912 -0.0009882157 0.017398982 -0.012214433 -0.0081491961 -233.88912 0 954700 -233.88912 -233.88912 -0.00053952329 -0.00067516184 -0.00043046763 -0.00051294041 -233.88912 0 954800 -233.88912 -233.88912 -3.4257955e-07 -4.6425966e-06 4.8363839e-06 -1.2215259e-06 -233.88912 0 954900 -233.88912 -233.88912 -2.1123472e-07 -5.0764351e-07 3.757777e-08 -1.6363843e-07 -233.88912 0 955000 -233.88912 -233.88912 2.9539002e-09 4.7887116e-09 2.3162649e-09 1.756724e-09 -233.88912 0 955056 -233.88912 -233.88912 -8.1049889e-09 -7.0748731e-09 -1.0088851e-08 -7.1512428e-09 -233.88912 0 Loop time of 11.0935 on 1 procs for 798 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.88859995 -233.889116024 -233.889116024 Force two-norm initial, final = 0.590333 3.12731e-11 Force max component initial, final = 0.402535 2.20188e-11 Final line search alpha, max atom move = 1 2.20188e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.809 | 9.809 | 9.809 | 0.0 | 88.42 Neigh | 0.38489 | 0.38489 | 0.38489 | 0.0 | 3.47 Comm | 0.22002 | 0.22002 | 0.22002 | 0.0 | 1.98 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0016143 | 0.0016143 | 0.0016143 | 0.0 | 0.01 Other | | 0.6776 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27761 ave 27761 max 27761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27761 Ave neighs/atom = 239.319 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955056 -233.82741 -233.82741 63.650097 121.09145 -171.10653 240.96537 -233.82741 0 955100 -233.82902 -233.82902 -10.139559 -6.7050178 -13.517152 -10.196506 -233.82902 0 955200 -233.82912 -233.82912 -1.4392305 -0.59971563 -2.92027 -0.79770592 -233.82912 0 955300 -233.82912 -233.82912 -0.27797316 -0.022965113 -0.46121837 -0.34973601 -233.82912 0 955400 -233.82912 -233.82912 -0.070346547 -0.30771556 0.1759325 -0.079256572 -233.82912 0 955500 -233.82912 -233.82912 0.033431999 0.024846064 0.03965792 0.035792013 -233.82912 0 955600 -233.82912 -233.82912 0.03029373 0.10117993 -0.048591931 0.038293189 -233.82912 0 955700 -233.82912 -233.82912 0.0020266586 0.053465359 -0.04573353 -0.0016518536 -233.82912 0 955800 -233.82912 -233.82912 0.00037285997 -0.0011451644 -0.0012142348 0.0034779792 -233.82912 0 955900 -233.82912 -233.82912 0.00035319236 0.00038212357 0.00024067628 0.00043677722 -233.82912 0 956000 -233.82912 -233.82912 1.1586825e-07 -1.7113826e-07 -3.2333092e-07 8.4207393e-07 -233.82912 0 956100 -233.82912 -233.82912 2.2751718e-09 6.811094e-09 1.8685096e-09 -1.854088e-09 -233.82912 0 956153 -233.82912 -233.82912 3.2700695e-10 8.3154137e-10 7.1329204e-10 -5.6381256e-10 -233.82912 0 Loop time of 14.9196 on 1 procs for 1097 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.827405266 -233.829119138 -233.829119138 Force two-norm initial, final = 0.70864 4.77562e-12 Force max component initial, final = 0.525731 1.81421e-12 Final line search alpha, max atom move = 1 1.81421e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.348 | 13.348 | 13.348 | 0.0 | 89.46 Neigh | 0.32832 | 0.32832 | 0.32832 | 0.0 | 2.20 Comm | 0.28862 | 0.28862 | 0.28862 | 0.0 | 1.93 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.018558 | 0.018558 | 0.018558 | 0.0 | 0.12 Other | | 0.936 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27745 ave 27745 max 27745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27745 Ave neighs/atom = 239.181 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956153 -233.73632 -233.73632 92.135566 69.056189 -151.25222 358.60273 -233.73632 0 956200 -233.7398 -233.7398 -4.4364398 1.3781026 -10.132351 -4.5550706 -233.7398 0 956300 -233.73993 -233.73993 -1.3756802 -0.13860928 -1.2653906 -2.7230408 -233.73993 0 956400 -233.73994 -233.73994 -1.0778294 -2.4134893 -0.59376599 -0.22623297 -233.73994 0 956500 -233.73994 -233.73994 -0.39988569 -0.42599549 -0.64340843 -0.13025313 -233.73994 0 956600 -233.73994 -233.73994 -0.024317606 -0.045585454 -0.030210065 0.0028427021 -233.73994 0 956700 -233.73994 -233.73994 0.0081334055 0.010695782 0.017701365 -0.0039969309 -233.73994 0 956740 -233.73994 -233.73994 0.0055544328 -0.003228494 0.0072988886 0.012592904 -233.73994 0 Loop time of 8.3567 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 = -233.736322923 -233.739939381 -233.739939381 Force two-norm initial, final = 0.883867 3.83184e-05 Force max component initial, final = 0.782504 2.7474e-05 Final line search alpha, max atom move = 1 2.7474e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0522 | 7.0522 | 7.0522 | 0.0 | 84.39 Neigh | 0.56016 | 0.56016 | 0.56016 | 0.0 | 6.70 Comm | 0.20146 | 0.20146 | 0.20146 | 0.0 | 2.41 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.021539 | 0.021539 | 0.021539 | 0.0 | 0.26 Other | | 0.5211 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27731 ave 27731 max 27731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27731 Ave neighs/atom = 239.06 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956740 -233.62134 -233.62134 115.94561 15.982953 -131.92682 463.7807 -233.62134 0 956800 -233.62707 -233.62707 -0.52030204 -6.1254991 3.4766943 1.0878987 -233.62707 0 956900 -233.62719 -233.62719 -0.22185521 1.1169899 -0.86971125 -0.91284425 -233.62719 0 957000 -233.62719 -233.62719 0.38509052 -0.045068439 0.94342389 0.25691613 -233.62719 0 957100 -233.62719 -233.62719 -0.08164621 -0.1877354 0.30193207 -0.35913531 -233.62719 0 957200 -233.62719 -233.62719 -0.0099568168 -0.017010555 -0.0047715066 -0.0080883886 -233.62719 0 957300 -233.62719 -233.62719 -0.00023351111 -0.00014152657 -0.00037688763 -0.00018211915 -233.62719 0 957400 -233.62719 -233.62719 -2.7615054e-06 -1.0967924e-05 -1.4292484e-05 1.6975892e-05 -233.62719 0 957500 -233.62719 -233.62719 -1.0317228e-06 -1.2173081e-06 -1.0755234e-06 -8.0233685e-07 -233.62719 0 957600 -233.62719 -233.62719 6.4784461e-09 3.0011762e-09 8.7834851e-09 7.6506769e-09 -233.62719 0 957700 -233.62719 -233.62719 -4.1354629e-10 -9.9652186e-10 7.4421174e-11 -3.1853819e-10 -233.62719 0 957705 -233.62719 -233.62719 7.2065937e-11 -1.3704461e-10 -1.0452416e-10 4.5776658e-10 -233.62719 0 Loop time of 13.45 on 1 procs for 965 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 = -233.621340751 -233.62719274 -233.62719274 Force two-norm initial, final = 1.08167 1.6354e-12 Force max component initial, final = 1.01224 9.98903e-13 Final line search alpha, max atom move = 1 9.98903e-13 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.48 | 11.48 | 11.48 | 0.0 | 85.35 Neigh | 0.63388 | 0.63388 | 0.63388 | 0.0 | 4.71 Comm | 0.33295 | 0.33295 | 0.33295 | 0.0 | 2.48 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.042795 | 0.042795 | 0.042795 | 0.0 | 0.32 Other | | 0.9604 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27752 ave 27752 max 27752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27752 Ave neighs/atom = 239.241 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957705 -233.49108 -233.49108 136.43659 -31.135278 -104.94663 545.39168 -233.49108 0 957800 -233.49865 -233.49865 4.264283 7.6780688 14.536884 -9.4221037 -233.49865 0 957900 -233.49869 -233.49869 -0.049940812 0.31754955 -0.76140372 0.29403174 -233.49869 0 958000 -233.49869 -233.49869 -0.27178285 -0.4831533 0.62342467 -0.95561992 -233.49869 0 958100 -233.49869 -233.49869 0.0083806113 0.0083794821 0.012266667 0.0044956844 -233.49869 0 958200 -233.49869 -233.49869 0.022342324 0.051208469 -0.0031263908 0.018944895 -233.49869 0 958263 -233.49869 -233.49869 -0.0034538203 -0.0020623754 -0.00089575141 -0.007403334 -233.49869 0 Loop time of 8.02832 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 = -233.49107756 -233.498693117 -233.498693117 Force two-norm initial, final = 1.24773 1.71082e-05 Force max component initial, final = 1.19072 1.61597e-05 Final line search alpha, max atom move = 1 1.61597e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5565 | 6.5565 | 6.5565 | 0.0 | 81.67 Neigh | 0.5568 | 0.5568 | 0.5568 | 0.0 | 6.94 Comm | 0.3112 | 0.3112 | 0.3112 | 0.0 | 3.88 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.01 Other | | 0.6025 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27705 ave 27705 max 27705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27705 Ave neighs/atom = 238.836 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958263 -233.35405 -233.35405 147.56358 -69.037198 -80.417212 592.14515 -233.35405 0 958300 -233.36221 -233.36221 -9.9454166 -45.287367 6.301195 9.149922 -233.36221 0 958400 -233.36268 -233.36268 -2.021191 -0.67229013 -1.1934695 -4.1978133 -233.36268 0 958500 -233.3627 -233.3627 -0.38170102 0.55360986 -0.9744183 -0.72429462 -233.3627 0 958600 -233.3627 -233.3627 -0.59678373 -0.84947383 0.074392685 -1.01527 -233.3627 0 958700 -233.3627 -233.3627 0.0060544174 -0.047195048 0.035350109 0.030008191 -233.3627 0 958800 -233.3627 -233.3627 0.0072465856 0.0045475266 0.0096288136 0.0075634166 -233.3627 0 958900 -233.3627 -233.3627 0.0054318581 0.015348659 -0.0049720513 0.0059189662 -233.3627 0 959000 -233.3627 -233.3627 0.00054620465 0.00067225752 0.0004313013 0.00053505512 -233.3627 0 959100 -233.3627 -233.3627 2.3238152e-08 3.7287431e-08 1.7798093e-08 1.4628931e-08 -233.3627 0 959200 -233.3627 -233.3627 2.5550005e-09 5.2353461e-09 -6.9477482e-11 2.4991328e-09 -233.3627 0 959208 -233.3627 -233.3627 2.2852272e-09 2.9434602e-09 3.3926541e-10 3.572956e-09 -233.3627 0 Loop time of 13.3737 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.354054461 -233.362704447 -233.362704447 Force two-norm initial, final = 1.34909 1.244e-11 Force max component initial, final = 1.29324 7.80178e-12 Final line search alpha, max atom move = 1 7.80178e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.396 | 11.396 | 11.396 | 0.0 | 85.21 Neigh | 0.76406 | 0.76406 | 0.76406 | 0.0 | 5.71 Comm | 0.28987 | 0.28987 | 0.28987 | 0.0 | 2.17 Output | 0.020876 | 0.020876 | 0.020876 | 0.0 | 0.16 Modify | 0.0019233 | 0.0019233 | 0.0019233 | 0.0 | 0.01 Other | | 0.901 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 Neighbor list builds = 136 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 : 959208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959208 -233.21794 -233.21794 147.85677 -99.293179 -61.032099 603.89558 -233.21794 0 959300 -233.2266 -233.2266 2.4324353 -0.21042306 -13.868233 21.375962 -233.2266 0 959400 -233.22674 -233.22674 0.16826856 0.2004609 0.16434109 0.14000369 -233.22674 0 959500 -233.22674 -233.22674 0.38682228 0.0067763052 0.34370576 0.80998476 -233.22674 0 959600 -233.22674 -233.22674 -0.14073113 -0.13290219 -0.39938856 0.11009736 -233.22674 0 959700 -233.22674 -233.22674 -0.11969738 0.0040906625 -0.2470333 -0.1161495 -233.22674 0 959800 -233.22674 -233.22674 -0.0093513497 -0.028018703 -0.024386571 0.024351225 -233.22674 0 959900 -233.22674 -233.22674 -0.0080048858 -0.013763628 -0.0043266516 -0.0059243778 -233.22674 0 960000 -233.22674 -233.22674 1.0370469e-06 -1.4335518e-06 5.8295386e-06 -1.284846e-06 -233.22674 0 960036 -233.22674 -233.22674 2.5571285e-06 5.6857383e-06 6.9142536e-07 1.2942219e-06 -233.22674 0 Loop time of 11.9781 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.217940528 -233.226738759 -233.226738759 Force two-norm initial, final = 1.37887 1.98227e-08 Force max component initial, final = 1.31942 1.24303e-08 Final line search alpha, max atom move = 1 1.24303e-08 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9757 | 9.9757 | 9.9757 | 0.0 | 83.28 Neigh | 0.84457 | 0.84457 | 0.84457 | 0.0 | 7.05 Comm | 0.2976 | 0.2976 | 0.2976 | 0.0 | 2.48 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.02217 | 0.02217 | 0.02217 | 0.0 | 0.19 Other | | 0.8378 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 160 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 : 960036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960036 -233.08885 -233.08885 141.71618 -115.29243 -45.880953 586.32193 -233.08885 0 960100 -233.09663 -233.09663 4.0939823 1.8827929 1.2626685 9.1364855 -233.09663 0 960200 -233.09693 -233.09693 3.4864369 1.7435977 1.4678725 7.2478406 -233.09693 0 960300 -233.09693 -233.09693 0.085290705 -1.0248888 1.1169374 0.16382345 -233.09693 0 960400 -233.09693 -233.09693 0.062899392 -0.11160909 0.036121215 0.26418605 -233.09693 0 960500 -233.09694 -233.09694 0.41226154 0.43954774 0.67092867 0.12630821 -233.09694 0 960600 -233.09694 -233.09694 -0.089901303 -0.22093545 -0.059125638 0.010357177 -233.09694 0 960700 -233.09694 -233.09694 0.026787338 0.015118712 0.037081175 0.028162129 -233.09694 0 960800 -233.09694 -233.09694 0.00012317663 0.0003356653 0.0011057991 -0.0010719345 -233.09694 0 960900 -233.09694 -233.09694 5.2613813e-08 1.5189236e-06 -8.0046689e-07 -5.6061523e-07 -233.09694 0 961000 -233.09694 -233.09694 -3.045973e-10 -2.3058233e-09 1.2814508e-09 1.1058065e-10 -233.09694 0 Loop time of 13.6551 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.088850849 -233.096935138 -233.096935138 Force two-norm initial, final = 1.34319 8.78997e-12 Force max component initial, final = 1.28157 5.04308e-12 Final line search alpha, max atom move = 1 5.04308e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.573 | 11.573 | 11.573 | 0.0 | 84.75 Neigh | 0.75979 | 0.75979 | 0.75979 | 0.0 | 5.56 Comm | 0.30352 | 0.30352 | 0.30352 | 0.0 | 2.22 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0019851 | 0.0019851 | 0.0019851 | 0.0 | 0.01 Other | | 1.017 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27645 ave 27645 max 27645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27645 Ave neighs/atom = 238.319 Neighbor list builds = 144 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 : 961000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961000 -233.09196 -233.09196 3.5225877 -0.34531381 -10.412636 21.325713 -233.09196 0 961100 -233.09197 -233.09197 0.011971696 0.049073804 -0.079067141 0.065908425 -233.09197 0 961200 -233.09197 -233.09197 0.00011768781 -0.0004147534 0.0028323389 -0.002064522 -233.09197 0 961300 -233.09197 -233.09197 3.720915e-05 5.4767998e-05 0.00010108077 -4.4221317e-05 -233.09197 0 961400 -233.09197 -233.09197 -8.3571805e-08 -1.6524616e-06 1.4636248e-06 -6.187862e-08 -233.09197 0 961500 -233.09197 -233.09197 -7.9148713e-10 -5.7851924e-09 1.2150053e-08 -8.7393222e-09 -233.09197 0 961521 -233.09197 -233.09197 2.5805929e-09 4.9581016e-10 3.3303947e-09 3.9155739e-09 -233.09197 0 Loop time of 6.87346 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.091955626 -233.091966951 -233.091966951 Force two-norm initial, final = 0.0529898 1.48126e-11 Force max component initial, final = 0.0466325 8.56203e-12 Final line search alpha, max atom move = 1 8.56203e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2052 | 6.2052 | 6.2052 | 0.0 | 90.28 Neigh | 0.064049 | 0.064049 | 0.064049 | 0.0 | 0.93 Comm | 0.12119 | 0.12119 | 0.12119 | 0.0 | 1.76 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.02137 | 0.02137 | 0.02137 | 0.0 | 0.31 Other | | 0.4615 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 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 : 961521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961521 -232.96548 -232.96548 132.30659 -120.01822 -32.941703 549.87968 -232.96548 0 961600 -232.97229 -232.97229 4.4871246 5.237539 11.287585 -3.0637504 -232.97229 0 961700 -232.97242 -232.97242 -3.9226279 -4.951031 -2.7098534 -4.1069994 -232.97242 0 961800 -232.97243 -232.97243 0.29243218 0.91237414 0.10362409 -0.13870168 -232.97243 0 961900 -232.97243 -232.97243 -0.083191005 -0.030293603 -0.05687142 -0.16240799 -232.97243 0 962000 -232.97243 -232.97243 0.013477155 0.042934159 -0.011006744 0.0085040486 -232.97243 0 962100 -232.97243 -232.97243 0.0016974354 0.0022347363 0.0053910865 -0.0025335167 -232.97243 0 962200 -232.97243 -232.97243 3.3348717e-05 -6.1330461e-05 1.2324966e-05 0.00014905164 -232.97243 0 962300 -232.97243 -232.97243 1.1809717e-07 1.2500885e-07 1.3907905e-07 9.0203611e-08 -232.97243 0 962333 -232.97243 -232.97243 -6.9294672e-09 3.8602375e-09 1.3389235e-08 -3.8037875e-08 -232.97243 0 Loop time of 11.5695 on 1 procs for 812 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.965475316 -232.972428739 -232.972428739 Force two-norm initial, final = 1.26317 8.87576e-11 Force max component initial, final = 1.20243 8.31685e-11 Final line search alpha, max atom move = 1 8.31685e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8044 | 9.8044 | 9.8044 | 0.0 | 84.74 Neigh | 0.73363 | 0.73363 | 0.73363 | 0.0 | 6.34 Comm | 0.21114 | 0.21114 | 0.21114 | 0.0 | 1.82 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.017949 | 0.017949 | 0.017949 | 0.0 | 0.16 Other | | 0.802 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27637 ave 27637 max 27637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27637 Ave neighs/atom = 238.25 Neighbor list builds = 138 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962333 -232.86089 -232.86089 123.9299 -107.62869 -22.83641 502.25482 -232.86089 0 962400 -232.86635 -232.86635 0.42593134 -5.6317123 20.896573 -13.987067 -232.86635 0 962500 -232.86651 -232.86651 2.0411336 3.1736505 -0.061522719 3.011273 -232.86651 0 962600 -232.86653 -232.86653 -0.23601498 -0.66420829 0.2200002 -0.26383686 -232.86653 0 962700 -232.86654 -232.86654 -0.089357437 -0.12572827 -0.065682625 -0.076661412 -232.86654 0 962800 -232.86654 -232.86654 -0.0032565735 0.027297847 -0.01550238 -0.021565187 -232.86654 0 962900 -232.86654 -232.86654 -0.02216509 -0.027226649 -0.028983083 -0.010285538 -232.86654 0 963000 -232.86654 -232.86654 0.011436 0.029749713 -0.011111086 0.015669374 -232.86654 0 963078 -232.86654 -232.86654 -0.0023702347 -0.0019264612 -0.0048660234 -0.00031821951 -232.86654 0 Loop time of 10.9784 on 1 procs for 745 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.860886109 -232.866535955 -232.866535955 Force two-norm initial, final = 1.15117 1.23387e-05 Force max component initial, final = 1.09872 1.06481e-05 Final line search alpha, max atom move = 1 1.06481e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2142 | 9.2142 | 9.2142 | 0.0 | 83.93 Neigh | 0.83918 | 0.83918 | 0.83918 | 0.0 | 7.64 Comm | 0.30167 | 0.30167 | 0.30167 | 0.0 | 2.75 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.001538 | 0.001538 | 0.001538 | 0.0 | 0.01 Other | | 0.6216 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27570 ave 27570 max 27570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27570 Ave neighs/atom = 237.672 Neighbor list builds = 188 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963078 -232.77216 -232.77216 104.83855 -100.44996 -19.155588 434.12121 -232.77216 0 963100 -232.77576 -232.77576 15.641325 22.067492 14.50692 10.349563 -232.77576 0 963200 -232.7763 -232.7763 -3.580305 -2.7714645 -8.6111407 0.64169003 -232.7763 0 963300 -232.77632 -232.77632 0.025287889 1.4073615 -0.64200851 -0.68948937 -232.77632 0 963400 -232.77632 -232.77632 -0.14926148 0.38999699 -0.47798751 -0.35979393 -232.77632 0 963500 -232.77632 -232.77632 0.010672137 0.001278531 -0.010246916 0.040984795 -232.77632 0 963600 -232.77632 -232.77632 -0.10956409 -0.12877625 -0.13733549 -0.062580524 -232.77632 0 963700 -232.77632 -232.77632 0.012280258 -0.011873693 -0.01769589 0.066410357 -232.77632 0 963800 -232.77632 -232.77632 -0.0003559751 0.044137776 -0.026173916 -0.019031786 -232.77632 0 963900 -232.77632 -232.77632 -4.9898382e-05 -0.0010844581 0.0025263868 -0.0015916239 -232.77632 0 964000 -232.77632 -232.77632 3.2432703e-05 0.0002812901 -0.00021697525 3.2983255e-05 -232.77632 0 964100 -232.77632 -232.77632 7.9130719e-07 -1.7628077e-06 4.9959265e-06 -8.5919725e-07 -232.77632 0 964200 -232.77632 -232.77632 6.3310227e-08 9.84101e-08 8.405436e-08 7.4662221e-09 -232.77632 0 964300 -232.77632 -232.77632 -1.1129899e-09 -2.5387635e-09 2.9896035e-09 -3.7898097e-09 -232.77632 0 964310 -232.77632 -232.77632 -2.8044928e-09 1.0714523e-09 4.2772158e-09 -1.3762147e-08 -232.77632 0 Loop time of 17.2479 on 1 procs for 1232 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.772159284 -232.776319676 -232.776319676 Force two-norm initial, final = 0.998213 3.2234e-11 Force max component initial, final = 0.950038 3.01155e-11 Final line search alpha, max atom move = 1 3.01155e-11 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.958 | 14.958 | 14.958 | 0.0 | 86.73 Neigh | 0.91466 | 0.91466 | 0.91466 | 0.0 | 5.30 Comm | 0.40254 | 0.40254 | 0.40254 | 0.0 | 2.33 Output | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.00 Modify | 0.0025508 | 0.0025508 | 0.0025508 | 0.0 | 0.01 Other | | 0.9694 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27550 ave 27550 max 27550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27550 Ave neighs/atom = 237.5 Neighbor list builds = 160 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964310 -232.70004 -232.70004 85.088959 -88.302548 -12.560804 356.13023 -232.70004 0 964400 -232.70281 -232.70281 -7.85452 -18.817669 -11.136803 6.3909123 -232.70281 0 964500 -232.70283 -232.70283 0.026758995 0.079808542 -0.071130694 0.071599137 -232.70283 0 964600 -232.70283 -232.70283 -0.32287804 -0.073257149 -0.63751978 -0.25785718 -232.70283 0 964700 -232.70283 -232.70283 0.012948637 0.092494532 0.035618926 -0.089267548 -232.70283 0 964800 -232.70283 -232.70283 0.00057121629 0.0025477043 -0.0021068639 0.0012728085 -232.70283 0 964900 -232.70283 -232.70283 0.0023563753 0.0033353877 -0.0014426401 0.0051763784 -232.70283 0 965000 -232.70283 -232.70283 0.00024705548 0.00077712538 8.8043567e-05 -0.00012400252 -232.70283 0 965057 -232.70283 -232.70283 0.00011798911 9.6649384e-06 0.00011202612 0.00023227626 -232.70283 0 Loop time of 10.4474 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 = -232.700042554 -232.702831122 -232.702831122 Force two-norm initial, final = 0.821561 5.66597e-07 Force max component initial, final = 0.779624 5.08466e-07 Final line search alpha, max atom move = 1 5.08466e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7482 | 8.7482 | 8.7482 | 0.0 | 83.74 Neigh | 0.54811 | 0.54811 | 0.54811 | 0.0 | 5.25 Comm | 0.3231 | 0.3231 | 0.3231 | 0.0 | 3.09 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.021985 | 0.021985 | 0.021985 | 0.0 | 0.21 Other | | 0.8057 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27632 ave 27632 max 27632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27632 Ave neighs/atom = 238.207 Neighbor list builds = 87 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 : 965057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965057 -232.64478 -232.64478 60.531647 -78.789074 -8.4193133 268.80333 -232.64478 0 965100 -232.64632 -232.64632 8.1321699 -2.2001912 6.2869935 20.309707 -232.64632 0 965200 -232.6464 -232.6464 -8.4778532 -2.7194322 -10.920052 -11.794075 -232.6464 0 965300 -232.6464 -232.6464 0.0024131259 -0.013484933 -0.017316978 0.038041289 -232.6464 0 965400 -232.6464 -232.6464 0.016027584 0.065007288 0.030032815 -0.04695735 -232.6464 0 965500 -232.6464 -232.6464 -0.070127197 -0.15934925 -0.013048635 -0.037983704 -232.6464 0 965600 -232.6464 -232.6464 -0.00027821395 -0.00016643928 -0.0004318943 -0.00023630827 -232.6464 0 965700 -232.6464 -232.6464 -0.00044444447 -0.00044106732 -0.00046430973 -0.00042795637 -232.6464 0 965800 -232.6464 -232.6464 -2.4948101e-08 -5.3971503e-07 1.6599944e-07 2.9887129e-07 -232.6464 0 965900 -232.6464 -232.6464 6.7657172e-09 2.9446333e-08 -2.7704331e-08 1.855515e-08 -232.6464 0 966000 -232.6464 -232.6464 -3.2525502e-09 -1.9793631e-08 -3.1354297e-09 1.317141e-08 -232.6464 0 966063 -232.6464 -232.6464 5.6165185e-10 1.0267208e-09 1.7822441e-11 6.4041235e-10 -232.6464 0 Loop time of 14.7437 on 1 procs for 1006 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 = -232.644775488 -232.646402614 -232.646402614 Force two-norm initial, final = 0.627235 3.5752e-12 Force max component initial, final = 0.588614 2.24892e-12 Final line search alpha, max atom move = 1 2.24892e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.931 | 12.931 | 12.931 | 0.0 | 87.70 Neigh | 0.58454 | 0.58454 | 0.58454 | 0.0 | 3.96 Comm | 0.40214 | 0.40214 | 0.40214 | 0.0 | 2.73 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0023201 | 0.0023201 | 0.0023201 | 0.0 | 0.02 Other | | 0.8235 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27640 ave 27640 max 27640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27640 Ave neighs/atom = 238.276 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966063 -232.60654 -232.60654 42.488436 -50.375235 -7.312044 185.15259 -232.60654 0 966100 -232.60727 -232.60727 -13.349232 1.976334 -27.997275 -14.026755 -232.60727 0 966200 -232.60733 -232.60733 0.85149641 -0.65088925 1.5389928 1.6663857 -232.60733 0 966300 -232.60733 -232.60733 0.62724575 0.11533346 0.62084389 1.1455599 -232.60733 0 966400 -232.60733 -232.60733 0.76848965 0.48242912 1.2112179 0.61182191 -232.60733 0 966500 -232.60733 -232.60733 0.53937145 0.57164046 0.51472757 0.53174631 -232.60733 0 966600 -232.60733 -232.60733 -0.096363131 -0.036366757 -0.12603667 -0.12668597 -232.60733 0 966700 -232.60733 -232.60733 0.12809308 0.085711339 0.1898491 0.1087188 -232.60733 0 966800 -232.60733 -232.60733 0.0011192594 0.0064535748 0.0033403905 -0.006436187 -232.60733 0 966869 -232.60733 -232.60733 -0.0003566431 -0.003831517 -0.0015066687 0.0042682564 -232.60733 0 Loop time of 11.7279 on 1 procs for 806 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 = -232.606537747 -232.607331361 -232.607331361 Force two-norm initial, final = 0.430082 1.36468e-05 Force max component initial, final = 0.405522 9.34817e-06 Final line search alpha, max atom move = 1 9.34817e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.337 | 10.337 | 10.337 | 0.0 | 88.14 Neigh | 0.22208 | 0.22208 | 0.22208 | 0.0 | 1.89 Comm | 0.34611 | 0.34611 | 0.34611 | 0.0 | 2.95 Output | 0.021673 | 0.021673 | 0.021673 | 0.0 | 0.18 Modify | 0.001967 | 0.001967 | 0.001967 | 0.0 | 0.02 Other | | 0.7986 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27640 ave 27640 max 27640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27640 Ave neighs/atom = 238.276 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 : 966869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966869 -232.58544 -232.58544 22.701452 -28.348518 -4.8348591 101.28773 -232.58544 0 966900 -232.58567 -232.58567 -0.92280569 -1.9695033 -1.0559189 0.25700514 -232.58567 0 967000 -232.58569 -232.58569 0.8098816 0.24897568 1.2030721 0.97759701 -232.58569 0 967100 -232.58569 -232.58569 -0.13425938 0.091348211 -0.80695676 0.31283043 -232.58569 0 967200 -232.58569 -232.58569 0.05345404 -0.59426269 0.25649823 0.49812658 -232.58569 0 967300 -232.58569 -232.58569 0.014552749 0.079711061 0.07093001 -0.10698282 -232.58569 0 967400 -232.58569 -232.58569 0.0049110959 0.00017631907 -0.00025494546 0.014811914 -232.58569 0 967500 -232.58569 -232.58569 -4.8702973e-05 -4.975362e-05 -2.8064231e-05 -6.8291068e-05 -232.58569 0 967600 -232.58569 -232.58569 2.3850467e-07 -6.7225633e-07 1.1661961e-06 2.2157426e-07 -232.58569 0 967700 -232.58569 -232.58569 -2.7540839e-08 -2.1058339e-08 -4.0746579e-08 -2.08176e-08 -232.58569 0 967720 -232.58569 -232.58569 -9.3607788e-09 -6.6697997e-09 2.7423051e-09 -2.4154842e-08 -232.58569 0 Loop time of 12.2128 on 1 procs for 851 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 = -232.58544041 -232.585688368 -232.585688368 Force two-norm initial, final = 0.23605 6.12445e-11 Force max component initial, final = 0.221874 5.29112e-11 Final line search alpha, max atom move = 1 5.29112e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.909 | 10.909 | 10.909 | 0.0 | 89.33 Neigh | 0.20937 | 0.20937 | 0.20937 | 0.0 | 1.71 Comm | 0.35906 | 0.35906 | 0.35906 | 0.0 | 2.94 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0017612 | 0.0017612 | 0.0017612 | 0.0 | 0.01 Other | | 0.7329 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27626 ave 27626 max 27626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27626 Ave neighs/atom = 238.155 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967720 -232.58162 -232.58162 2.8204022 -3.6336691 -5.2891807 17.384056 -232.58162 0 967800 -232.58164 -232.58164 -0.14972155 -0.28899362 -0.089690878 -0.070480142 -232.58164 0 967900 -232.58164 -232.58164 -0.35932551 -0.5674834 0.0035050974 -0.51399824 -232.58164 0 968000 -232.58164 -232.58164 0.17349339 0.19084726 0.33060042 -0.00096749812 -232.58164 0 968100 -232.58164 -232.58164 0.042296317 0.028796078 0.14947809 -0.051385219 -232.58164 0 968200 -232.58164 -232.58164 0.021849193 0.025662635 -0.017430298 0.057315242 -232.58164 0 968300 -232.58164 -232.58164 0.00080224326 -0.0037806661 -0.025622153 0.031809548 -232.58164 0 968400 -232.58164 -232.58164 -0.0051218855 -0.0049601334 -0.011585649 0.0011801261 -232.58164 0 968500 -232.58164 -232.58164 -0.010062545 -0.013307997 -0.014028891 -0.0028507471 -232.58164 0 968600 -232.58164 -232.58164 -7.9582254e-08 -2.8086674e-07 -4.8306082e-08 9.0426054e-08 -232.58164 0 968700 -232.58164 -232.58164 -2.4035124e-10 2.6768112e-09 7.8963261e-10 -4.1874976e-09 -232.58164 0 968800 -232.58164 -232.58164 -5.5314421e-09 3.6785233e-09 -9.1865813e-09 -1.1086268e-08 -232.58164 0 Loop time of 15.2979 on 1 procs for 1080 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 = -232.581621549 -232.581640541 -232.581640541 Force two-norm initial, final = 0.0429871 3.28254e-11 Force max component initial, final = 0.0380833 2.42866e-11 Final line search alpha, max atom move = 1 2.42866e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.995 | 13.995 | 13.995 | 0.0 | 91.48 Neigh | 0.027556 | 0.027556 | 0.027556 | 0.0 | 0.18 Comm | 0.28532 | 0.28532 | 0.28532 | 0.0 | 1.87 Output | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.00 Modify | 0.022706 | 0.022706 | 0.022706 | 0.0 | 0.15 Other | | 0.967 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27631 ave 27631 max 27631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27631 Ave neighs/atom = 238.198 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 : 968800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968800 -232.59509 -232.59509 -15.078679 19.17457 -0.88654312 -63.524064 -232.59509 0 968900 -232.59519 -232.59519 -0.18185525 1.038044 0.95169316 -2.5353029 -232.59519 0 969000 -232.59519 -232.59519 0.072412295 -0.0078327879 0.65935384 -0.43428416 -232.59519 0 969100 -232.59519 -232.59519 0.074531775 -0.036938659 0.15951702 0.10101696 -232.59519 0 969200 -232.59519 -232.59519 0.00014528799 -0.0027772403 0.0019441087 0.0012689956 -232.59519 0 969300 -232.59519 -232.59519 -0.00052022879 -0.023330834 0.013546165 0.0082239825 -232.59519 0 969400 -232.59519 -232.59519 2.2670502e-05 -7.8328954e-06 5.8951198e-06 6.9949281e-05 -232.59519 0 969500 -232.59519 -232.59519 4.480984e-05 3.6734967e-05 -1.8852871e-05 0.00011654743 -232.59519 0 969600 -232.59519 -232.59519 -1.9103557e-08 -4.371147e-09 -2.0591581e-08 -3.2347943e-08 -232.59519 0 969664 -232.59519 -232.59519 9.1949081e-10 -5.92531e-09 5.5843296e-09 3.0994528e-09 -232.59519 0 Loop time of 12.3262 on 1 procs for 864 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 = -232.595089013 -232.595193952 -232.595193952 Force two-norm initial, final = 0.148877 1.95859e-11 Force max component initial, final = 0.139164 1.29798e-11 Final line search alpha, max atom move = 1 1.29798e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.143 | 11.143 | 11.143 | 0.0 | 90.40 Neigh | 0.13649 | 0.13649 | 0.13649 | 0.0 | 1.11 Comm | 0.22305 | 0.22305 | 0.22305 | 0.0 | 1.81 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0017636 | 0.0017636 | 0.0017636 | 0.0 | 0.01 Other | | 0.8212 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27633 ave 27633 max 27633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27633 Ave neighs/atom = 238.216 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 : 969664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969664 -232.62573 -232.62573 -34.135266 37.932449 3.8499751 -144.18822 -232.62573 0 969700 -232.62619 -232.62619 5.0667037 15.008079 -10.410336 10.602368 -232.62619 0 969800 -232.62623 -232.62623 -1.0164035 -0.62777433 -0.69361813 -1.7278179 -232.62623 0 969900 -232.62623 -232.62623 -0.38722188 -0.28024043 -0.52320427 -0.35822095 -232.62623 0 970000 -232.62623 -232.62623 -0.08355164 -0.11113222 0.042925534 -0.18244823 -232.62623 0 970100 -232.62623 -232.62623 -0.0074652467 -0.0080636036 0.003022165 -0.017354302 -232.62623 0 970200 -232.62623 -232.62623 -0.0016864768 -0.0098669183 -0.00031283769 0.0051203256 -232.62623 0 970300 -232.62623 -232.62623 -0.0010062244 1.7561131e-05 -0.0013720658 -0.0016641684 -232.62623 0 970400 -232.62623 -232.62623 -2.2110157e-05 -0.0022258109 0.0022625163 -0.00010303589 -232.62623 0 970500 -232.62623 -232.62623 3.7598324e-07 4.2128266e-07 3.1411308e-07 3.9255398e-07 -232.62623 0 970600 -232.62623 -232.62623 -1.716585e-08 -1.273953e-08 -2.2225825e-08 -1.6532197e-08 -232.62623 0 970640 -232.62623 -232.62623 -1.6411362e-09 -4.410509e-09 -1.0572684e-09 5.4436876e-10 -232.62623 0 Loop time of 14.0721 on 1 procs for 976 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 = -232.625731251 -232.626226334 -232.626226334 Force two-norm initial, final = 0.334017 1.3878e-11 Force max component initial, final = 0.31586 9.66019e-12 Final line search alpha, max atom move = 1 9.66019e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.31 | 12.31 | 12.31 | 0.0 | 87.48 Neigh | 0.26541 | 0.26541 | 0.26541 | 0.0 | 1.89 Comm | 0.37766 | 0.37766 | 0.37766 | 0.0 | 2.68 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.043087 | 0.043087 | 0.043087 | 0.0 | 0.31 Other | | 1.076 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27637 ave 27637 max 27637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27637 Ave neighs/atom = 238.25 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 : 970640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970640 -232.67344 -232.67344 -50.856774 62.111035 6.7164812 -221.39784 -232.67344 0 970700 -232.67458 -232.67458 -0.6303647 0.077827189 2.1373 -4.1062213 -232.67458 0 970800 -232.67461 -232.67461 0.21943539 0.529885 -0.46300161 0.59142278 -232.67461 0 970900 -232.67461 -232.67461 0.16137624 0.64074124 -0.082672237 -0.073940288 -232.67461 0 971000 -232.67461 -232.67461 0.17419628 0.31853817 0.032608244 0.17144244 -232.67461 0 971100 -232.67461 -232.67461 -0.0058760021 -0.0054778653 -0.0086823536 -0.0034677874 -232.67461 0 971200 -232.67461 -232.67461 -0.0051898577 -0.0064053271 0.0031326927 -0.012296939 -232.67461 0 971300 -232.67461 -232.67461 -4.7044781e-06 0.00037023528 -0.0003282539 -5.6094822e-05 -232.67461 0 971400 -232.67461 -232.67461 -3.0801421e-07 -4.2454475e-07 -4.9266484e-07 -6.8330313e-09 -232.67461 0 971428 -232.67461 -232.67461 -6.8402214e-09 4.0254945e-08 -4.339824e-08 -1.737737e-08 -232.67461 0 Loop time of 11.5895 on 1 procs for 788 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 = -232.673441233 -232.674610689 -232.674610689 Force two-norm initial, final = 0.514958 1.58232e-10 Force max component initial, final = 0.484939 9.50442e-11 Final line search alpha, max atom move = 1 9.50442e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9418 | 9.9418 | 9.9418 | 0.0 | 85.78 Neigh | 0.42239 | 0.42239 | 0.42239 | 0.0 | 3.64 Comm | 0.3953 | 0.3953 | 0.3953 | 0.0 | 3.41 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0023975 | 0.0023975 | 0.0023975 | 0.0 | 0.02 Other | | 0.8273 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27619 ave 27619 max 27619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27619 Ave neighs/atom = 238.095 Neighbor list builds = 71 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 : 971428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971428 -232.73819 -232.73819 -73.107746 77.20058 10.839132 -307.36295 -232.73819 0 971500 -232.74033 -232.74033 -29.44451 -15.395175 -12.974377 -59.963976 -232.74033 0 971600 -232.74037 -232.74037 -1.1332563 -0.77888365 -2.0840424 -0.53684272 -232.74037 0 971700 -232.74037 -232.74037 0.53920722 0.66646159 0.24410098 0.70705908 -232.74037 0 971800 -232.74037 -232.74037 0.23797633 0.2049919 0.43390381 0.075033285 -232.74037 0 971900 -232.74037 -232.74037 -0.027702209 -0.074799701 -0.0054680621 -0.0028388645 -232.74037 0 972000 -232.74037 -232.74037 -0.0043844579 -0.0031566563 -0.013372475 0.0033757578 -232.74037 0 972019 -232.74037 -232.74037 -0.0038835288 -0.00050073927 -0.0055540423 -0.0055958049 -232.74037 0 Loop time of 8.83986 on 1 procs for 591 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 = -232.738193906 -232.740373418 -232.740373418 Force two-norm initial, final = 0.708958 1.80099e-05 Force max component initial, final = 0.673112 1.22551e-05 Final line search alpha, max atom move = 1 1.22551e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.622 | 7.622 | 7.622 | 0.0 | 86.22 Neigh | 0.41182 | 0.41182 | 0.41182 | 0.0 | 4.66 Comm | 0.20049 | 0.20049 | 0.20049 | 0.0 | 2.27 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.021642 | 0.021642 | 0.021642 | 0.0 | 0.24 Other | | 0.5837 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27627 ave 27627 max 27627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27627 Ave neighs/atom = 238.164 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 : 972019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972019 -232.81972 -232.81972 -84.887904 92.481735 17.740853 -364.8863 -232.81972 0 972100 -232.82295 -232.82295 2.2163603 7.8393896 -10.570758 9.380449 -232.82295 0 972200 -232.82302 -232.82302 -3.3685252 -1.3389873 -8.7085687 -0.058019487 -232.82302 0 972300 -232.82302 -232.82302 -0.40230827 -1.6128404 0.68508386 -0.27916822 -232.82302 0 972400 -232.82302 -232.82302 -0.063585205 0.043084269 -0.039628139 -0.19421174 -232.82302 0 972500 -232.82302 -232.82302 0.22978084 0.085524105 0.33132193 0.2724965 -232.82302 0 972600 -232.82302 -232.82302 1.5663294e-05 -0.0006465716 -0.00050847097 0.0012020325 -232.82302 0 972700 -232.82302 -232.82302 -0.0010462822 -0.0010178997 -0.0015984615 -0.00052248559 -232.82302 0 972800 -232.82302 -232.82302 -5.968482e-08 -7.4652155e-08 -6.490404e-08 -3.9498266e-08 -232.82302 0 972822 -232.82302 -232.82302 -3.3351042e-09 -3.2653902e-09 -3.0779772e-09 -3.6619452e-09 -232.82302 0 Loop time of 12.2007 on 1 procs for 803 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 = -232.819717418 -232.823024713 -232.823024713 Force two-norm initial, final = 0.843676 5.20789e-11 Force max component initial, final = 0.798883 1.27571e-11 Final line search alpha, max atom move = 1 1.27571e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.206 | 10.206 | 10.206 | 0.0 | 83.65 Neigh | 0.75533 | 0.75533 | 0.75533 | 0.0 | 6.19 Comm | 0.26503 | 0.26503 | 0.26503 | 0.0 | 2.17 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.00172 | 0.00172 | 0.00172 | 0.0 | 0.01 Other | | 0.9727 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27524 ave 27524 max 27524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27524 Ave neighs/atom = 237.276 Neighbor list builds = 136 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972822 -232.91726 -232.91726 -103.97181 98.210926 17.921598 -428.04797 -232.91726 0 972900 -232.9218 -232.9218 0.79323838 -8.3772668 -8.7114355 19.468417 -232.9218 0 973000 -232.92187 -232.92187 -0.18250721 -0.11110715 0.34345499 -0.77986947 -232.92187 0 973100 -232.92187 -232.92187 0.46339192 0.59231978 0.1030153 0.69484068 -232.92187 0 973200 -232.92187 -232.92187 -0.0077650244 -0.037178657 0.15483631 -0.14095272 -232.92187 0 973300 -232.92187 -232.92187 0.13521458 0.16772952 0.023389701 0.21452452 -232.92187 0 973400 -232.92187 -232.92187 0.0021765777 -0.0024920119 -0.018604466 0.027626211 -232.92187 0 973441 -232.92187 -232.92187 0.010549241 0.014085319 -0.0003008491 0.017863252 -232.92187 0 Loop time of 9.52795 on 1 procs for 619 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 = -232.9172584 -232.9218718 -232.9218718 Force two-norm initial, final = 0.984296 5.47107e-05 Force max component initial, final = 0.936884 3.91006e-05 Final line search alpha, max atom move = 1 3.91006e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0238 | 8.0238 | 8.0238 | 0.0 | 84.21 Neigh | 0.5139 | 0.5139 | 0.5139 | 0.0 | 5.39 Comm | 0.27141 | 0.27141 | 0.27141 | 0.0 | 2.85 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.01 Other | | 0.7174 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27567 ave 27567 max 27567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27567 Ave neighs/atom = 237.647 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973441 -233.02938 -233.02938 -117.35548 102.9539 24.15179 -479.17213 -233.02938 0 973500 -233.03508 -233.03508 1.1895322 -12.357662 3.3241296 12.602129 -233.03508 0 973600 -233.03528 -233.03528 -3.7812946 -10.429694 3.8211252 -4.7353154 -233.03528 0 973700 -233.0353 -233.0353 1.193311 2.6176243 -1.0665025 2.0288112 -233.0353 0 973800 -233.0353 -233.0353 -0.011375045 -0.00019200261 0.0036245207 -0.037557654 -233.0353 0 973900 -233.0353 -233.0353 -0.013765956 -0.019288383 -0.0088534991 -0.013155986 -233.0353 0 974000 -233.0353 -233.0353 -0.0004620546 -0.00044201703 -0.00031173013 -0.00063241665 -233.0353 0 974100 -233.0353 -233.0353 -0.0025684882 -0.0017942018 -0.0031608898 -0.0027503729 -233.0353 0 974146 -233.0353 -233.0353 -1.3742684e-07 3.1461098e-07 1.7134184e-06 -2.4403099e-06 -233.0353 0 Loop time of 11.0209 on 1 procs for 705 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 = -233.029384695 -233.035302274 -233.035302274 Force two-norm initial, final = 1.09926 1.25399e-07 Force max component initial, final = 1.04841 2.53621e-08 Final line search alpha, max atom move = 1 2.53621e-08 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8121 | 8.8121 | 8.8121 | 0.0 | 79.96 Neigh | 1.0652 | 1.0652 | 1.0652 | 0.0 | 9.67 Comm | 0.34623 | 0.34623 | 0.34623 | 0.0 | 3.14 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0014505 | 0.0014505 | 0.0014505 | 0.0 | 0.01 Other | | 0.7956 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27571 ave 27571 max 27571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27571 Ave neighs/atom = 237.681 Neighbor list builds = 180 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974146 -233.15383 -233.15383 -128.79892 99.043905 34.38917 -519.82983 -233.15383 0 974200 -233.16072 -233.16072 42.562869 88.200071 25.923449 13.565087 -233.16072 0 974300 -233.16095 -233.16095 -0.77779958 -4.1405216 -5.052806 6.8599288 -233.16095 0 974400 -233.16096 -233.16096 -0.63956853 -0.037911134 -0.75970209 -1.1210924 -233.16096 0 974500 -233.16096 -233.16096 -0.4121732 -0.4611999 -0.36616739 -0.40915231 -233.16096 0 974600 -233.16096 -233.16096 -0.079038447 -0.13885586 -0.031841947 -0.066417534 -233.16096 0 974700 -233.16096 -233.16096 -0.051784676 0.014256478 -0.11038646 -0.059224051 -233.16096 0 974800 -233.16096 -233.16096 -0.010121269 0.011032234 -0.028521614 -0.012874426 -233.16096 0 974900 -233.16096 -233.16096 -0.013078958 -0.0084597856 -0.010974141 -0.019802946 -233.16096 0 974966 -233.16096 -233.16096 -1.1699539e-06 -2.4438618e-05 3.1944034e-05 -1.1015278e-05 -233.16096 0 Loop time of 12.588 on 1 procs for 820 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 = -233.153830288 -233.160962329 -233.160962329 Force two-norm initial, final = 1.18823 9.13952e-08 Force max component initial, final = 1.13692 6.984e-08 Final line search alpha, max atom move = 1 6.984e-08 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.582 | 10.582 | 10.582 | 0.0 | 84.07 Neigh | 0.90823 | 0.90823 | 0.90823 | 0.0 | 7.22 Comm | 0.32156 | 0.32156 | 0.32156 | 0.0 | 2.55 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.022134 | 0.022134 | 0.022134 | 0.0 | 0.18 Other | | 0.7533 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27577 ave 27577 max 27577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27577 Ave neighs/atom = 237.733 Neighbor list builds = 154 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 : 974966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974966 -233.28716 -233.28716 -129.37857 96.503272 52.811219 -537.4502 -233.28716 0 975000 -233.29399 -233.29399 -34.032905 -36.837072 1.7941391 -67.055782 -233.29399 0 975100 -233.29504 -233.29504 -1.4281192 -6.0323271 -2.4493574 4.1973269 -233.29504 0 975200 -233.29507 -233.29507 0.40647603 2.0382416 1.6688969 -2.4877104 -233.29507 0 975300 -233.29507 -233.29507 0.82279868 1.2771406 1.1340191 0.057236313 -233.29507 0 975400 -233.29507 -233.29507 -0.16278918 0.62372087 -1.4343878 0.32229936 -233.29507 0 975500 -233.29507 -233.29507 0.050256018 0.016694271 0.15398436 -0.019910577 -233.29507 0 975600 -233.29507 -233.29507 -0.24121756 -0.47965923 -0.073027413 -0.17096603 -233.29507 0 975700 -233.29507 -233.29507 -0.0072295433 0.10298392 0.046663194 -0.17133574 -233.29507 0 975800 -233.29507 -233.29507 3.6375073e-05 0.00014226377 8.837995e-05 -0.0001215185 -233.29507 0 975810 -233.29507 -233.29507 6.9576815e-05 -0.0007059006 0.00031141788 0.00060321316 -233.29507 0 Loop time of 12.5716 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 = -233.287156536 -233.295072879 -233.295072879 Force two-norm initial, final = 1.22974 2.40787e-06 Force max component initial, final = 1.17497 1.54228e-06 Final line search alpha, max atom move = 1 1.54228e-06 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.598 | 10.598 | 10.598 | 0.0 | 84.30 Neigh | 0.85746 | 0.85746 | 0.85746 | 0.0 | 6.82 Comm | 0.37983 | 0.37983 | 0.37983 | 0.0 | 3.02 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.022182 | 0.022182 | 0.022182 | 0.0 | 0.18 Other | | 0.7136 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27565 ave 27565 max 27565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27565 Ave neighs/atom = 237.629 Neighbor list builds = 162 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 : 975810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975810 -233.42428 -233.42428 -129.11664 79.734455 70.071917 -537.15629 -233.42428 0 975900 -233.43222 -233.43222 37.583877 23.969586 63.53981 25.242236 -233.43222 0 976000 -233.43242 -233.43242 1.1619627 -0.99823589 0.93228399 3.55184 -233.43242 0 976100 -233.43242 -233.43242 0.066607897 0.73951377 -0.59059279 0.05090271 -233.43242 0 976200 -233.43242 -233.43242 -0.15767088 -0.78030767 0.049941647 0.25735338 -233.43242 0 976300 -233.43242 -233.43242 0.0035765454 0.020474038 0.00066714062 -0.010411543 -233.43242 0 976400 -233.43242 -233.43242 -0.0064302907 0.0012350191 -0.0078908959 -0.012634995 -233.43242 0 976500 -233.43242 -233.43242 0.002408691 0.0020201461 0.0033427605 0.0018631663 -233.43242 0 976520 -233.43242 -233.43242 -0.00080681075 -0.00042644919 -0.0010214583 -0.00097252473 -233.43242 0 Loop time of 10.3968 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.42427688 -233.432422454 -233.432422454 Force two-norm initial, final = 1.2279 4.16324e-06 Force max component initial, final = 1.17383 2.23129e-06 Final line search alpha, max atom move = 1 2.23129e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5634 | 8.5634 | 8.5634 | 0.0 | 82.37 Neigh | 0.73906 | 0.73906 | 0.73906 | 0.0 | 7.11 Comm | 0.30575 | 0.30575 | 0.30575 | 0.0 | 2.94 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.017801 | 0.017801 | 0.017801 | 0.0 | 0.17 Other | | 0.7705 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27605 ave 27605 max 27605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27605 Ave neighs/atom = 237.974 Neighbor list builds = 158 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 : 976520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976520 -233.55867 -233.55867 -125.2856 50.604772 90.642443 -517.10403 -233.55867 0 976600 -233.56581 -233.56581 -29.113186 -13.889735 -28.927208 -44.522614 -233.56581 0 976700 -233.56624 -233.56624 7.1080135 6.9225554 7.89722 6.504265 -233.56624 0 976800 -233.56632 -233.56632 4.4412751 6.8776523 2.8792643 3.5669088 -233.56632 0 976900 -233.56632 -233.56632 -0.089990391 -0.27388853 0.1313666 -0.12744924 -233.56632 0 977000 -233.56632 -233.56632 -0.027334298 0.0051705874 -0.013757276 -0.073416207 -233.56632 0 977100 -233.56632 -233.56632 -0.089801442 -0.25165913 0.11186735 -0.12961255 -233.56632 0 977200 -233.56632 -233.56632 -0.026406405 -0.073978577 0.019468604 -0.024709242 -233.56632 0 977300 -233.56632 -233.56632 6.6723679e-06 -0.0002217075 -0.00035300604 0.00059473064 -233.56632 0 977400 -233.56632 -233.56632 -3.7033867e-08 3.0103507e-07 -1.7835833e-07 -2.3377834e-07 -233.56632 0 977500 -233.56632 -233.56632 5.4055697e-08 3.2752369e-08 1.2257015e-07 6.8445746e-09 -233.56632 0 977581 -233.56632 -233.56632 2.7190653e-09 2.3126126e-09 3.497961e-09 2.3466224e-09 -233.56632 0 Loop time of 16.1074 on 1 procs for 1061 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.558666306 -233.566324761 -233.566324761 Force two-norm initial, final = 1.18267 1.25969e-11 Force max component initial, final = 1.12956 7.63778e-12 Final line search alpha, max atom move = 1 7.63778e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.914 | 12.914 | 12.914 | 0.0 | 80.17 Neigh | 1.7381 | 1.7381 | 1.7381 | 0.0 | 10.79 Comm | 0.41436 | 0.41436 | 0.41436 | 0.0 | 2.57 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.018399 | 0.018399 | 0.018399 | 0.0 | 0.11 Other | | 1.022 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27614 ave 27614 max 27614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27614 Ave neighs/atom = 238.052 Neighbor list builds = 342 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977581 -233.68243 -233.68243 -113.4499 12.580795 110.66327 -463.59376 -233.68243 0 977600 -233.68799 -233.68799 26.502912 10.15642 59.398823 9.9534932 -233.68799 0 977700 -233.68876 -233.68876 0.80341209 -6.090297 4.463528 4.0370053 -233.68876 0 977800 -233.68879 -233.68879 0.1584151 0.42066034 0.093599644 -0.039014671 -233.68879 0 977900 -233.68879 -233.68879 0.28001889 0.092961856 0.45493688 0.29215795 -233.68879 0 978000 -233.68879 -233.68879 0.0065227858 0.0066867619 0.0043828303 0.0084987652 -233.68879 0 978100 -233.68879 -233.68879 8.8316755e-06 0.0001146444 -2.0296149e-05 -6.785322e-05 -233.68879 0 978200 -233.68879 -233.68879 7.3415739e-07 2.6939473e-07 1.0452865e-06 8.8779092e-07 -233.68879 0 978300 -233.68879 -233.68879 1.1138771e-08 -5.4405162e-08 -1.0393634e-07 1.9175782e-07 -233.68879 0 978400 -233.68879 -233.68879 3.5669098e-08 2.0588493e-07 -1.2232313e-07 2.3445493e-08 -233.68879 0 978485 -233.68879 -233.68879 2.6984633e-09 -1.3063739e-09 4.3321343e-09 5.0696294e-09 -233.68879 0 Loop time of 12.7269 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.682431551 -233.688794426 -233.688794426 Force two-norm initial, final = 1.06921 1.92155e-11 Force max component initial, final = 1.0123 1.10724e-11 Final line search alpha, max atom move = 1 1.10724e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.781 | 10.781 | 10.781 | 0.0 | 84.71 Neigh | 0.70979 | 0.70979 | 0.70979 | 0.0 | 5.58 Comm | 0.35721 | 0.35721 | 0.35721 | 0.0 | 2.81 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.042679 | 0.042679 | 0.042679 | 0.0 | 0.34 Other | | 0.8357 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27604 ave 27604 max 27604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27604 Ave neighs/atom = 237.966 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978485 -233.78704 -233.78704 -97.658866 -38.432654 132.29744 -386.84138 -233.78704 0 978500 -233.7908 -233.7908 -85.816738 -33.605567 -123.00288 -100.84176 -233.7908 0 978600 -233.7915 -233.7915 -1.6075505 -1.9019308 -0.58019765 -2.340523 -233.7915 0 978700 -233.79154 -233.79154 0.41925806 0.068706513 0.69649001 0.49257764 -233.79154 0 978800 -233.79154 -233.79154 -0.10352703 -0.024825507 0.022598382 -0.30835398 -233.79154 0 978900 -233.79154 -233.79154 -0.023193291 -0.031871659 -0.065641857 0.027933644 -233.79154 0 979000 -233.79154 -233.79154 -0.010596884 -0.01807174 -0.013041381 -0.00067752937 -233.79154 0 979035 -233.79154 -233.79154 0.0069580861 -0.010091191 -0.00037505085 0.0313405 -233.79154 0 Loop time of 8.08388 on 1 procs for 550 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.787040911 -233.791539166 -233.791539166 Force two-norm initial, final = 0.919512 7.69046e-05 Force max component initial, final = 0.844437 6.84269e-05 Final line search alpha, max atom move = 1 6.84269e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6444 | 6.6444 | 6.6444 | 0.0 | 82.19 Neigh | 0.70275 | 0.70275 | 0.70275 | 0.0 | 8.69 Comm | 0.29926 | 0.29926 | 0.29926 | 0.0 | 3.70 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.01 Other | | 0.4361 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27615 ave 27615 max 27615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27615 Ave neighs/atom = 238.06 Neighbor list builds = 127 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 : 979035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979035 -233.86515 -233.86515 -75.636429 -94.390046 154.95279 -287.47203 -233.86515 0 979100 -233.86761 -233.86761 0.31068234 -0.82450929 -7.6842405 9.4407968 -233.86761 0 979200 -233.86768 -233.86768 -1.1315298 -0.85069771 1.3518216 -3.8957134 -233.86768 0 979300 -233.86769 -233.86769 -0.55614026 -0.95783818 -0.23698424 -0.47359836 -233.86769 0 979400 -233.86769 -233.86769 -0.63456733 -1.8981048 -0.1120078 0.10641062 -233.86769 0 979500 -233.86769 -233.86769 -0.076148374 0.0032638796 -0.089537409 -0.14217159 -233.86769 0 979587 -233.86769 -233.86769 0.0025433191 0.0051245631 0.0015047542 0.0010006399 -233.86769 0 Loop time of 8.22581 on 1 procs for 552 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.865148076 -233.867693721 -233.867693721 Force two-norm initial, final = 0.757521 1.85863e-05 Force max component initial, final = 0.627364 1.11827e-05 Final line search alpha, max atom move = 1 1.11827e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6632 | 6.6632 | 6.6632 | 0.0 | 81.00 Neigh | 0.79171 | 0.79171 | 0.79171 | 0.0 | 9.62 Comm | 0.19443 | 0.19443 | 0.19443 | 0.0 | 2.36 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.00 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.01 Other | | 0.5751 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27636 ave 27636 max 27636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27636 Ave neighs/atom = 238.241 Neighbor list builds = 148 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 : 979587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979587 -233.91239 -233.91239 -46.420748 -141.8226 175.26307 -172.70272 -233.91239 0 979600 -233.9132 -233.9132 -9.4795816 -23.110833 -3.1375549 -2.1903566 -233.9132 0 979700 -233.91339 -233.91339 -4.3368638 -8.7323826 1.9047678 -6.1829767 -233.91339 0 979800 -233.91341 -233.91341 0.041530976 -0.04504338 0.30295588 -0.13331957 -233.91341 0 979900 -233.91341 -233.91341 0.078154555 0.037934174 0.3058848 -0.10935531 -233.91341 0 980000 -233.91341 -233.91341 -0.0083456395 -0.0015950377 -0.0030959647 -0.020345916 -233.91341 0 980100 -233.91341 -233.91341 0.001631292 0.0015893015 0.0013698373 0.0019347373 -233.91341 0 980200 -233.91341 -233.91341 -1.1391176e-06 -7.2112977e-07 -6.0585836e-07 -2.0903647e-06 -233.91341 0 980300 -233.91341 -233.91341 5.203957e-08 4.1674498e-07 -2.1173185e-08 -2.3945308e-07 -233.91341 0 980400 -233.91341 -233.91341 6.2745245e-09 -2.7512438e-08 3.6376312e-08 9.9596996e-09 -233.91341 0 980500 -233.91341 -233.91341 9.8331187e-10 5.6260497e-09 -8.3924114e-10 -1.8368729e-09 -233.91341 0 980535 -233.91341 -233.91341 -3.1480818e-10 -3.4561638e-10 -6.8753846e-10 8.8730309e-11 -233.91341 0 Loop time of 13.3334 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 = -233.912390103 -233.913407652 -233.913407652 Force two-norm initial, final = 0.626705 2.63905e-12 Force max component initial, final = 0.382413 1.49952e-12 Final line search alpha, max atom move = 1 1.49952e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.511 | 11.511 | 11.511 | 0.0 | 86.33 Neigh | 0.71507 | 0.71507 | 0.71507 | 0.0 | 5.36 Comm | 0.31545 | 0.31545 | 0.31545 | 0.0 | 2.37 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00 Modify | 0.018284 | 0.018284 | 0.018284 | 0.0 | 0.14 Other | | 0.7732 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27652 ave 27652 max 27652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27652 Ave neighs/atom = 238.379 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980535 -233.92866 -233.92866 -15.207601 -176.20019 188.42903 -57.851639 -233.92866 0 980600 -233.92892 -233.92892 -0.38244693 0.75549496 0.11096191 -2.0137977 -233.92892 0 980700 -233.92892 -233.92892 -0.32862405 -0.99602828 0.34378088 -0.33362476 -233.92892 0 980800 -233.92892 -233.92892 -0.94600998 -0.87704368 -0.49654858 -1.4644377 -233.92892 0 980900 -233.92892 -233.92892 -0.16051867 -0.43184838 -0.14114365 0.091436015 -233.92892 0 981000 -233.92892 -233.92892 -0.004499347 -0.0050707738 -0.0037425302 -0.0046847371 -233.92892 0 981100 -233.92892 -233.92892 -5.5024827e-05 5.6095366e-05 -6.3447211e-05 -0.00015772263 -233.92892 0 981200 -233.92892 -233.92892 -7.9854635e-07 4.6573168e-06 -2.5916876e-06 -4.4612683e-06 -233.92892 0 981300 -233.92892 -233.92892 -5.737044e-08 -7.5006898e-08 -5.0312092e-08 -4.6792331e-08 -233.92892 0 981400 -233.92892 -233.92892 6.8570936e-09 -1.8236561e-09 7.8327286e-09 1.4562208e-08 -233.92892 0 981453 -233.92892 -233.92892 -7.4161197e-10 -5.7715724e-10 -5.4367306e-10 -1.1040056e-09 -233.92892 0 Loop time of 12.3602 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 = -233.928660638 -233.928919096 -233.928919096 Force two-norm initial, final = 0.57788 3.77536e-12 Force max component initial, final = 0.411094 2.40868e-12 Final line search alpha, max atom move = 1 2.40868e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.699 | 10.699 | 10.699 | 0.0 | 86.56 Neigh | 0.22031 | 0.22031 | 0.22031 | 0.0 | 1.78 Comm | 0.33546 | 0.33546 | 0.33546 | 0.0 | 2.71 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.018199 | 0.018199 | 0.018199 | 0.0 | 0.15 Other | | 1.087 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 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 : 981453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981453 -233.91832 -233.91832 10.66425 -199.94402 192.07619 39.860576 -233.91832 0 981500 -233.91853 -233.91853 -0.46118704 -0.50219267 -0.35950047 -0.52186797 -233.91853 0 981600 -233.91854 -233.91854 0.13770087 0.28542369 0.045890377 0.08178853 -233.91854 0 981700 -233.91854 -233.91854 -0.023255845 -0.020340217 -0.0070751269 -0.042352192 -233.91854 0 981800 -233.91854 -233.91854 -0.011602999 -0.0078471423 -0.018420637 -0.0085412184 -233.91854 0 981900 -233.91854 -233.91854 -0.0030679984 -0.010710108 0.0081625549 -0.0066564418 -233.91854 0 982000 -233.91854 -233.91854 8.7597358e-05 0.00014823252 5.7512727e-05 5.7046826e-05 -233.91854 0 982024 -233.91854 -233.91854 1.1395128e-06 6.0188879e-06 -6.2503448e-06 3.6499953e-06 -233.91854 0 Loop time of 7.7073 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.918324166 -233.918536988 -233.918536988 Force two-norm initial, final = 0.611607 5.46994e-08 Force max component initial, final = 0.436201 1.36316e-08 Final line search alpha, max atom move = 1 1.36316e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9195 | 6.9195 | 6.9195 | 0.0 | 89.78 Neigh | 0.17766 | 0.17766 | 0.17766 | 0.0 | 2.31 Comm | 0.14951 | 0.14951 | 0.14951 | 0.0 | 1.94 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.02 Other | | 0.4592 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27667 ave 27667 max 27667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27667 Ave neighs/atom = 238.509 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 : 982024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982024 -233.88871 -233.88871 30.079962 -207.56729 185.61722 112.18996 -233.88871 0 982100 -233.88922 -233.88922 -0.5242692 -0.43009376 -0.65467937 -0.48803448 -233.88922 0 982200 -233.88923 -233.88923 -0.23733354 -0.93171618 0.24979983 -0.030084267 -233.88923 0 982300 -233.88923 -233.88923 0.026862381 0.25714707 -0.1298837 -0.046676227 -233.88923 0 982400 -233.88923 -233.88923 -0.022374308 0.020395389 0.069584126 -0.15710244 -233.88923 0 982500 -233.88923 -233.88923 0.0013098916 0.010369876 0.0013946975 -0.007834899 -233.88923 0 982600 -233.88923 -233.88923 0.0096124811 0.01337628 0.0090465023 0.0064146609 -233.88923 0 982700 -233.88923 -233.88923 0.00049053593 0.00045013688 0.00029382723 0.00072764368 -233.88923 0 982800 -233.88923 -233.88923 -9.0754499e-09 -9.1761893e-09 -7.6962765e-09 -1.0353884e-08 -233.88923 0 982851 -233.88923 -233.88923 9.0829533e-09 6.7651602e-09 8.3479254e-09 1.2135774e-08 -233.88923 0 Loop time of 11.3053 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 = -233.888714519 -233.889229547 -233.889229547 Force two-norm initial, final = 0.65779 5.31504e-11 Force max component initial, final = 0.452843 2.64746e-11 Final line search alpha, max atom move = 1 2.64746e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.243 | 10.243 | 10.243 | 0.0 | 90.60 Neigh | 0.19836 | 0.19836 | 0.19836 | 0.0 | 1.75 Comm | 0.37693 | 0.37693 | 0.37693 | 0.0 | 3.33 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.021965 | 0.021965 | 0.021965 | 0.0 | 0.19 Other | | 0.4646 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27813 ave 27813 max 27813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27813 Ave neighs/atom = 239.767 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 : 982851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982851 -233.84814 -233.84814 39.10346 -205.29528 169.46689 153.13877 -233.84814 0 982900 -233.84892 -233.84892 -0.96839631 -0.38106757 -1.3972851 -1.1268362 -233.84892 0 983000 -233.84894 -233.84894 -0.14266871 -0.40329256 0.047207862 -0.071921422 -233.84894 0 983100 -233.84894 -233.84894 -0.13211076 -0.20280234 0.15473645 -0.3482664 -233.84894 0 983200 -233.84894 -233.84894 -0.20575237 -0.33016675 -0.40223597 0.1151456 -233.84894 0 983300 -233.84894 -233.84894 -0.0080444454 -0.015138821 -0.0071691302 -0.0018253853 -233.84894 0 983400 -233.84894 -233.84894 0.0011092415 0.00071161192 0.004698604 -0.0020824915 -233.84894 0 983500 -233.84894 -233.84894 -7.0109148e-06 -8.4263283e-06 -1.503967e-05 2.4332542e-06 -233.84894 0 983600 -233.84894 -233.84894 2.0296159e-07 9.2188243e-07 1.2517924e-06 -1.5647901e-06 -233.84894 0 Loop time of 10.3247 on 1 procs for 749 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.848138288 -233.848937636 -233.848937636 Force two-norm initial, final = 0.675165 5.31731e-09 Force max component initial, final = 0.447917 3.4138e-09 Final line search alpha, max atom move = 1 3.4138e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1583 | 9.1583 | 9.1583 | 0.0 | 88.70 Neigh | 0.20594 | 0.20594 | 0.20594 | 0.0 | 1.99 Comm | 0.21883 | 0.21883 | 0.21883 | 0.0 | 2.12 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0015316 | 0.0015316 | 0.0015316 | 0.0 | 0.01 Other | | 0.7399 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27814 ave 27814 max 27814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27814 Ave neighs/atom = 239.776 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 : 983600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983600 -233.80447 -233.80447 44.45099 -184.54257 149.16748 168.72806 -233.80447 0 983700 -233.80535 -233.80535 -1.7089672 -2.5576588 -0.012654278 -2.5565884 -233.80535 0 983800 -233.80536 -233.80536 -0.51572989 -0.50572037 -0.7320007 -0.3094686 -233.80536 0 983900 -233.80536 -233.80536 -0.29404265 -0.49203401 -0.29180259 -0.098291362 -233.80536 0 984000 -233.80536 -233.80536 -0.00039981344 -0.00045477803 0.00012670529 -0.00087136757 -233.80536 0 984100 -233.80536 -233.80536 -2.5397002e-06 -3.5626431e-05 4.7171357e-05 -1.9164027e-05 -233.80536 0 984200 -233.80536 -233.80536 -2.6197874e-06 -2.3088229e-06 -2.981203e-06 -2.5693361e-06 -233.80536 0 984300 -233.80536 -233.80536 9.1596425e-09 2.4004653e-08 2.0716466e-09 1.4026274e-09 -233.80536 0 984311 -233.80536 -233.80536 -2.6514566e-09 1.6942062e-09 -3.1628076e-09 -6.4857682e-09 -233.80536 0 Loop time of 9.88283 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.804466357 -233.805358823 -233.805358823 Force two-norm initial, final = 0.64169 1.66777e-11 Force max component initial, final = 0.402675 1.41509e-11 Final line search alpha, max atom move = 1 1.41509e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6592 | 8.6592 | 8.6592 | 0.0 | 87.62 Neigh | 0.34457 | 0.34457 | 0.34457 | 0.0 | 3.49 Comm | 0.27505 | 0.27505 | 0.27505 | 0.0 | 2.78 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0014513 | 0.0014513 | 0.0014513 | 0.0 | 0.01 Other | | 0.6023 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27814 ave 27814 max 27814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27814 Ave neighs/atom = 239.776 Neighbor list builds = 75 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984311 -233.76401 -233.76401 39.721283 -156.52275 123.08749 152.59911 -233.76401 0 984400 -233.76474 -233.76474 -0.81215284 -0.70986203 -1.035175 -0.69142148 -233.76474 0 984500 -233.76475 -233.76475 -0.65249212 -0.85363948 -0.53606351 -0.56777337 -233.76475 0 984600 -233.76475 -233.76475 0.2208676 0.36712365 0.34163329 -0.046154139 -233.76475 0 984700 -233.76475 -233.76475 0.42197158 0.674883 0.31886142 0.27217033 -233.76475 0 984800 -233.76475 -233.76475 0.060722793 0.036728252 -0.018668261 0.16410839 -233.76475 0 984900 -233.76475 -233.76475 0.0052071827 0.0064899528 0.0061744957 0.0029570996 -233.76475 0 985000 -233.76475 -233.76475 0.0019243114 -0.0011663264 0.0021280361 0.0048112247 -233.76475 0 985100 -233.76475 -233.76475 4.7548702e-07 5.0469797e-07 3.2013793e-08 8.8974929e-07 -233.76475 0 985200 -233.76475 -233.76475 7.1939015e-09 4.6498389e-09 6.7282035e-09 1.0203662e-08 -233.76475 0 985300 -233.76475 -233.76475 -1.3585692e-09 -7.2393789e-10 -4.7698177e-09 1.4180481e-09 -233.76475 0 985352 -233.76475 -233.76475 -1.9914324e-09 -4.5773832e-09 -1.534293e-09 1.3737915e-10 -233.76475 0 Loop time of 14.1775 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.764010705 -233.764753712 -233.764753712 Force two-norm initial, final = 0.553881 1.30058e-11 Force max component initial, final = 0.341571 9.99236e-12 Final line search alpha, max atom move = 1 9.99236e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.549 | 12.549 | 12.549 | 0.0 | 88.51 Neigh | 0.32452 | 0.32452 | 0.32452 | 0.0 | 2.29 Comm | 0.38889 | 0.38889 | 0.38889 | 0.0 | 2.74 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0021334 | 0.0021334 | 0.0021334 | 0.0 | 0.02 Other | | 0.9129 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27850 ave 27850 max 27850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27850 Ave neighs/atom = 240.086 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985352 -233.73122 -233.73122 36.228236 -112.97684 90.98526 130.67629 -233.73122 0 985400 -233.7317 -233.7317 -2.2231452 -5.1873255 1.8002456 -3.2823556 -233.7317 0 985500 -233.73172 -233.73172 0.22019767 0.58252274 0.069169981 0.0089002966 -233.73172 0 985600 -233.73172 -233.73172 0.33393888 0.25284674 0.35798672 0.39098319 -233.73172 0 985700 -233.73172 -233.73172 -0.020299447 0.018892739 -0.1662538 0.086462719 -233.73172 0 985800 -233.73172 -233.73172 0.00024894164 3.6378674e-06 0.00056343604 0.00017975101 -233.73172 0 985900 -233.73172 -233.73172 0.00017561757 2.3347177e-06 -2.0613508e-06 0.00052657935 -233.73172 0 986000 -233.73172 -233.73172 1.4580924e-06 8.2257672e-07 2.0759773e-06 1.4757233e-06 -233.73172 0 986100 -233.73172 -233.73172 -4.7605815e-08 -2.784271e-07 -2.3492709e-07 3.7053675e-07 -233.73172 0 986200 -233.73172 -233.73172 -4.1124838e-09 2.1998626e-08 -1.7412212e-08 -1.6923866e-08 -233.73172 0 986300 -233.73172 -233.73172 9.2158075e-10 2.6408999e-09 -1.2013288e-09 1.3251712e-09 -233.73172 0 986324 -233.73172 -233.73172 4.3433363e-10 1.4381299e-09 -3.8963418e-09 3.7612128e-09 -233.73172 0 Loop time of 13.292 on 1 procs for 972 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.731221649 -233.731724854 -233.731724854 Force two-norm initial, final = 0.431665 1.32071e-11 Force max component initial, final = 0.285195 8.50337e-12 Final line search alpha, max atom move = 1 8.50337e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.713 | 11.713 | 11.713 | 0.0 | 88.12 Neigh | 0.41997 | 0.41997 | 0.41997 | 0.0 | 3.16 Comm | 0.3406 | 0.3406 | 0.3406 | 0.0 | 2.56 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0019615 | 0.0019615 | 0.0019615 | 0.0 | 0.01 Other | | 0.8166 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27837 ave 27837 max 27837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27837 Ave neighs/atom = 239.974 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 : 986324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986324 -233.70919 -233.70919 20.785821 -75.372097 56.320271 81.409289 -233.70919 0 986400 -233.7094 -233.7094 0.028739689 -0.44835614 0.2570223 0.27755291 -233.7094 0 986500 -233.7094 -233.7094 -0.10956724 -0.51537969 0.34905434 -0.16237638 -233.7094 0 986600 -233.7094 -233.7094 -0.0058546924 0.047771783 -0.026161669 -0.039174191 -233.7094 0 986700 -233.7094 -233.7094 0.0072838662 0.0039304597 0.0058399147 0.012081224 -233.7094 0 986800 -233.7094 -233.7094 8.6842325e-05 0.00023727747 -4.1177669e-05 6.4427174e-05 -233.7094 0 986844 -233.7094 -233.7094 9.9679774e-05 -0.0006442435 3.2112009e-05 0.00091117081 -233.7094 0 Loop time of 7.07655 on 1 procs for 520 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 = -233.709187849 -233.709404463 -233.709404463 Force two-norm initial, final = 0.275491 2.56732e-06 Force max component initial, final = 0.177688 1.98869e-06 Final line search alpha, max atom move = 1 1.98869e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3416 | 6.3416 | 6.3416 | 0.0 | 89.61 Neigh | 0.12445 | 0.12445 | 0.12445 | 0.0 | 1.76 Comm | 0.098485 | 0.098485 | 0.098485 | 0.0 | 1.39 Output | 0.020531 | 0.020531 | 0.020531 | 0.0 | 0.29 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.02 Other | | 0.4903 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27859 ave 27859 max 27859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27859 Ave neighs/atom = 240.164 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 : 986844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986844 -233.69965 -233.69965 9.444367 -32.425651 23.306014 37.452738 -233.69965 0 986900 -233.69969 -233.69969 -0.3387932 -0.092726572 -0.74649302 -0.17716 -233.69969 0 987000 -233.6997 -233.6997 -0.070806957 0.032311376 -0.06652907 -0.17820318 -233.6997 0 987100 -233.6997 -233.6997 0.12308433 0.13674443 0.13311764 0.099390919 -233.6997 0 987200 -233.6997 -233.6997 -0.016787766 0.14804892 -0.16840397 -0.030008252 -233.6997 0 987300 -233.6997 -233.6997 0.00067980757 0.0010072892 0.0010051374 2.6996111e-05 -233.6997 0 987400 -233.6997 -233.6997 -1.1113618e-06 -2.6744529e-06 2.5668751e-06 -3.2265076e-06 -233.6997 0 987500 -233.6997 -233.6997 4.0349251e-09 7.8193973e-08 -1.8798957e-08 -4.7290241e-08 -233.6997 0 987598 -233.6997 -233.6997 -3.5692615e-10 1.2662847e-09 -2.7416846e-09 4.0462145e-10 -233.6997 0 Loop time of 10.1742 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.699648547 -233.699695785 -233.699695785 Force two-norm initial, final = 0.121389 6.82587e-12 Force max component initial, final = 0.0817504 5.98441e-12 Final line search alpha, max atom move = 1 5.98441e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2411 | 9.2411 | 9.2411 | 0.0 | 90.83 Neigh | 0.073324 | 0.073324 | 0.073324 | 0.0 | 0.72 Comm | 0.24051 | 0.24051 | 0.24051 | 0.0 | 2.36 Output | 0.020719 | 0.020719 | 0.020719 | 0.0 | 0.20 Modify | 0.0015059 | 0.0015059 | 0.0015059 | 0.0 | 0.01 Other | | 0.597 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 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 : 987598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987598 -233.70373 -233.70373 0.19299192 20.387652 -8.7388111 -11.069865 -233.70373 0 987600 -233.70374 -233.70374 0.71650873 -0.51151227 4.8564729 -2.1954344 -233.70374 0 987700 -233.70374 -233.70374 -0.0017298099 -0.014602094 -0.028661495 0.038074159 -233.70374 0 987800 -233.70374 -233.70374 0.00011427867 0.00087785172 0.00068075642 -0.0012157721 -233.70374 0 987805 -233.70374 -233.70374 -0.00043004164 -0.0050895533 0.016007062 -0.012207633 -233.70374 0 Loop time of 2.75806 on 1 procs for 207 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 = -233.703734968 -233.703744905 -233.703744905 Force two-norm initial, final = 0.055071 4.61636e-05 Force max component initial, final = 0.0445024 3.49409e-05 Final line search alpha, max atom move = 1 3.49409e-05 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5622 | 2.5622 | 2.5622 | 0.0 | 92.90 Neigh | 0.018161 | 0.018161 | 0.018161 | 0.0 | 0.66 Comm | 0.031221 | 0.031221 | 0.031221 | 0.0 | 1.13 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.02 Other | | 0.146 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27879 ave 27879 max 27879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27879 Ave neighs/atom = 240.336 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 : 987805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987805 -233.721 -233.721 -14.435184 59.93664 -41.352273 -61.889919 -233.721 0 987900 -233.72113 -233.72113 -2.4967066 -2.775723 -4.3482403 -0.36615654 -233.72113 0 988000 -233.72113 -233.72113 -0.13877482 0.15997738 -0.80121638 0.22491454 -233.72113 0 988100 -233.72113 -233.72113 0.51735928 0.66147167 -0.094275227 0.98488141 -233.72113 0 988200 -233.72113 -233.72113 0.017013636 -0.19164546 0.10209632 0.14059005 -233.72113 0 988300 -233.72113 -233.72113 0.043205546 -0.026433315 0.090111726 0.065938227 -233.72113 0 988400 -233.72113 -233.72113 0.0039585271 -0.0034250854 0.017990636 -0.0026899696 -233.72113 0 988500 -233.72113 -233.72113 0.0027397888 0.0016936146 0.0016509186 0.0048748333 -233.72113 0 988600 -233.72113 -233.72113 7.7607215e-05 7.8891792e-05 8.1392462e-05 7.253739e-05 -233.72113 0 988700 -233.72113 -233.72113 6.1910951e-08 4.7484014e-08 -3.0451748e-09 1.4129402e-07 -233.72113 0 988752 -233.72113 -233.72113 -6.871162e-09 2.2165002e-09 -4.7919373e-08 2.5089387e-08 -233.72113 0 Loop time of 12.8061 on 1 procs for 947 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 = -233.721004861 -233.721133245 -233.721133245 Force two-norm initial, final = 0.211502 1.18359e-10 Force max component initial, final = 0.135094 1.04601e-10 Final line search alpha, max atom move = 1 1.04601e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.467 | 11.467 | 11.467 | 0.0 | 89.54 Neigh | 0.1892 | 0.1892 | 0.1892 | 0.0 | 1.48 Comm | 0.2317 | 0.2317 | 0.2317 | 0.0 | 1.81 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0018694 | 0.0018694 | 0.0018694 | 0.0 | 0.01 Other | | 0.9161 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 988752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988752 -233.74989 -233.74989 -29.685496 93.416174 -72.984547 -109.48811 -233.74989 0 988800 -233.75024 -233.75024 -10.029536 -6.007325 -11.123321 -12.957962 -233.75024 0 988900 -233.75026 -233.75026 -0.85443932 -1.7294399 -0.26644991 -0.5674282 -233.75026 0 989000 -233.75026 -233.75026 0.30082204 0.29990164 -0.45068201 1.0532465 -233.75026 0 989100 -233.75026 -233.75026 0.038013642 0.19467025 -0.38360467 0.30297534 -233.75026 0 989200 -233.75026 -233.75026 0.0090672168 0.15173189 -0.040858675 -0.083671567 -233.75026 0 989232 -233.75026 -233.75026 0.00026328728 0.001237945 -0.0055465533 0.0050984701 -233.75026 0 Loop time of 6.69127 on 1 procs for 480 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.749890236 -233.750257192 -233.750257192 Force two-norm initial, final = 0.35703 1.66974e-05 Force max component initial, final = 0.238983 1.21069e-05 Final line search alpha, max atom move = 1 1.21069e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8574 | 5.8574 | 5.8574 | 0.0 | 87.54 Neigh | 0.2239 | 0.2239 | 0.2239 | 0.0 | 3.35 Comm | 0.22486 | 0.22486 | 0.22486 | 0.0 | 3.36 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.01 Other | | 0.3839 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27903 ave 27903 max 27903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27903 Ave neighs/atom = 240.543 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 : 989232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989232 -233.78767 -233.78767 -38.353182 130.53104 -102.85257 -142.73801 -233.78767 0 989300 -233.7883 -233.7883 1.2148112 0.32261673 2.2359678 1.0858491 -233.7883 0 989400 -233.78831 -233.78831 -0.4328619 -0.49851986 -0.80884925 0.0087834144 -233.78831 0 989500 -233.78831 -233.78831 0.77329421 1.145904 0.70176382 0.47221478 -233.78831 0 989600 -233.78831 -233.78831 0.070717744 0.47680598 -0.18555218 -0.079100559 -233.78831 0 989700 -233.78831 -233.78831 0.0695084 0.085029745 0.027609724 0.09588573 -233.78831 0 989800 -233.78831 -233.78831 -0.012044626 -0.0048346378 -0.047077324 0.015778085 -233.78831 0 989900 -233.78831 -233.78831 -0.06537362 -0.055245845 -0.076420766 -0.064454249 -233.78831 0 990000 -233.78831 -233.78831 -4.0835495e-05 -4.1591848e-05 -0.000132833 5.1918365e-05 -233.78831 0 990100 -233.78831 -233.78831 -1.0616569e-06 2.6881487e-05 -3.7954676e-05 7.8882181e-06 -233.78831 0 990200 -233.78831 -233.78831 -5.0111205e-09 -5.4939045e-09 2.2075958e-09 -1.1747053e-08 -233.78831 0 990300 -233.78831 -233.78831 6.6650563e-11 7.812792e-12 -5.175592e-10 7.0969809e-10 -233.78831 0 990381 -233.78831 -233.78831 -2.5135788e-09 -5.4544943e-09 3.6861242e-10 -2.4548546e-09 -233.78831 0 Loop time of 15.533 on 1 procs for 1149 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.787674634 -233.7883101 -233.7883101 Force two-norm initial, final = 0.484153 1.42285e-11 Force max component initial, final = 0.311536 1.19012e-11 Final line search alpha, max atom move = 1 1.19012e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.098 | 14.098 | 14.098 | 0.0 | 90.76 Neigh | 0.25885 | 0.25885 | 0.25885 | 0.0 | 1.67 Comm | 0.37006 | 0.37006 | 0.37006 | 0.0 | 2.38 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0022967 | 0.0022967 | 0.0022967 | 0.0 | 0.01 Other | | 0.8038 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 990381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990381 -233.83045 -233.83045 -45.474539 162.20983 -132.57196 -166.06149 -233.83045 0 990400 -233.83116 -233.83116 1.6567191 20.677436 -14.272507 -1.4347722 -233.83116 0 990500 -233.83129 -233.83129 2.3172523 0.79179868 2.314001 3.8459573 -233.83129 0 990600 -233.8313 -233.8313 1.4010695 0.59104065 1.8104668 1.8017012 -233.8313 0 990700 -233.8313 -233.8313 0.54398273 0.8513938 -0.22233957 1.002894 -233.8313 0 990800 -233.8313 -233.8313 0.0083049987 -0.29945355 0.30238615 0.021982403 -233.8313 0 990900 -233.8313 -233.8313 0.092718321 0.14804881 0.059278062 0.07082809 -233.8313 0 991000 -233.8313 -233.8313 0.0011043574 0.0035679633 -0.0053626815 0.0051077904 -233.8313 0 991100 -233.8313 -233.8313 0.0047600239 0.0078461195 0.0021242144 0.0043097377 -233.8313 0 991137 -233.8313 -233.8313 4.7282471e-05 -0.00034577438 0.00034355702 0.00014406478 -233.8313 0 Loop time of 10.7477 on 1 procs for 756 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.830448553 -233.831298826 -233.831298826 Force two-norm initial, final = 0.589738 1.21161e-06 Force max component initial, final = 0.362406 7.54317e-07 Final line search alpha, max atom move = 1 7.54317e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3242 | 9.3242 | 9.3242 | 0.0 | 86.76 Neigh | 0.59929 | 0.59929 | 0.59929 | 0.0 | 5.58 Comm | 0.18278 | 0.18278 | 0.18278 | 0.0 | 1.70 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.0015211 | 0.0015211 | 0.0015211 | 0.0 | 0.01 Other | | 0.6396 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27907 ave 27907 max 27907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27907 Ave neighs/atom = 240.578 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991137 -233.87285 -233.87285 -45.431245 191.09226 -159.07102 -168.31498 -233.87285 0 991200 -233.87372 -233.87372 -2.7917546 0.46714958 -7.8895418 -0.95287161 -233.87372 0 991300 -233.87374 -233.87374 0.32309804 -0.60154059 0.38991299 1.1809217 -233.87374 0 991400 -233.87374 -233.87374 0.055747713 0.22567322 -0.0613363 0.0029062187 -233.87374 0 991500 -233.87374 -233.87374 0.0045136516 -0.031569688 0.017976964 0.027133679 -233.87374 0 991600 -233.87374 -233.87374 6.6096145e-05 9.7303834e-05 9.7934611e-05 3.0499912e-06 -233.87374 0 991700 -233.87374 -233.87374 7.6909238e-08 1.0778045e-07 4.3159313e-08 7.9787954e-08 -233.87374 0 991800 -233.87374 -233.87374 4.3039965e-09 7.1702703e-09 2.5808831e-10 5.4836308e-09 -233.87374 0 991900 -233.87374 -233.87374 -1.6442726e-09 -7.9968567e-10 -2.7261946e-09 -1.4069375e-09 -233.87374 0 991958 -233.87374 -233.87374 -3.4646293e-10 3.7540501e-10 -5.7731198e-10 -8.3748181e-10 -233.87374 0 Loop time of 11.2473 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 = -233.872851113 -233.873736613 -233.873736613 Force two-norm initial, final = 0.660702 2.81347e-12 Force max component initial, final = 0.416986 1.82764e-12 Final line search alpha, max atom move = 1 1.82764e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8397 | 9.8397 | 9.8397 | 0.0 | 87.48 Neigh | 0.35137 | 0.35137 | 0.35137 | 0.0 | 3.12 Comm | 0.23887 | 0.23887 | 0.23887 | 0.0 | 2.12 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.00 Modify | 0.0017321 | 0.0017321 | 0.0017321 | 0.0 | 0.02 Other | | 0.8153 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 991958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991958 -233.90812 -233.90812 -42.312037 197.99288 -178.55206 -146.37693 -233.90812 0 992000 -233.90875 -233.90875 -0.84425718 -1.8082616 4.0274628 -4.7519728 -233.90875 0 992100 -233.9088 -233.9088 2.4380181 1.1784238 2.5387377 3.5968929 -233.9088 0 992200 -233.9088 -233.9088 -0.67760217 1.1140222 -1.5423287 -1.6045001 -233.9088 0 992300 -233.90881 -233.90881 -0.69832066 -0.91799734 0.57847477 -1.7554394 -233.90881 0 992400 -233.90881 -233.90881 -0.086897997 -0.016783685 -0.068631483 -0.17527882 -233.90881 0 992500 -233.90881 -233.90881 -0.074695038 -0.053811883 -0.070163576 -0.10010965 -233.90881 0 992600 -233.90881 -233.90881 -0.00049565451 0.079846686 0.048152775 -0.12948642 -233.90881 0 992700 -233.90881 -233.90881 0.029901792 0.038115449 0.026210223 0.025379702 -233.90881 0 992800 -233.90881 -233.90881 -5.3243099e-05 -0.00013239941 -5.1800326e-05 2.4470443e-05 -233.90881 0 992900 -233.90881 -233.90881 -1.7739738e-06 0.00012126766 -7.8365934e-06 -0.00011875299 -233.90881 0 993000 -233.90881 -233.90881 1.8031296e-06 3.3231088e-06 -4.2130442e-07 2.5075844e-06 -233.90881 0 993100 -233.90881 -233.90881 8.9133982e-11 -5.159718e-09 -1.1197739e-08 1.6624859e-08 -233.90881 0 993184 -233.90881 -233.90881 -4.0545024e-09 -7.1635066e-09 1.3735719e-10 -5.1373577e-09 -233.90881 0 Loop time of 16.6869 on 1 procs for 1226 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.908117178 -233.908808338 -233.908808338 Force two-norm initial, final = 0.66744 2.08884e-11 Force max component initial, final = 0.431996 1.56227e-11 Final line search alpha, max atom move = 1 1.56227e-11 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.805 | 14.805 | 14.805 | 0.0 | 88.73 Neigh | 0.41479 | 0.41479 | 0.41479 | 0.0 | 2.49 Comm | 0.4321 | 0.4321 | 0.4321 | 0.0 | 2.59 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.0024283 | 0.0024283 | 0.0024283 | 0.0 | 0.01 Other | | 1.032 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27769 ave 27769 max 27769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27769 Ave neighs/atom = 239.388 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 : 993184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993184 -233.92813 -233.92813 -21.859024 201.37046 -188.64347 -78.304065 -233.92813 0 993200 -233.92843 -233.92843 -3.9821998 -13.230501 2.7459408 -1.4620389 -233.92843 0 993300 -233.92846 -233.92846 0.31323524 -0.081415764 0.69757532 0.32354615 -233.92846 0 993400 -233.92847 -233.92847 -0.13529409 -0.21119912 -0.43614479 0.24146164 -233.92847 0 993500 -233.92847 -233.92847 -0.12397386 -0.19433847 -0.045359705 -0.13222342 -233.92847 0 993600 -233.92847 -233.92847 0.015524622 0.0095183842 0.024981178 0.012074303 -233.92847 0 993700 -233.92847 -233.92847 0.00072068143 0.001180016 0.00048725612 0.0004947722 -233.92847 0 993800 -233.92847 -233.92847 0.00023657798 0.0012237844 0.00056202935 -0.0010760798 -233.92847 0 993877 -233.92847 -233.92847 4.0891672e-05 1.8937237e-05 5.7101668e-05 4.663611e-05 -233.92847 0 Loop time of 9.35552 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 = -233.92813326 -233.928466016 -233.928466016 Force two-norm initial, final = 0.627118 1.95323e-07 Force max component initial, final = 0.439321 1.24611e-07 Final line search alpha, max atom move = 1 1.24611e-07 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3972 | 8.3972 | 8.3972 | 0.0 | 89.76 Neigh | 0.082378 | 0.082378 | 0.082378 | 0.0 | 0.88 Comm | 0.2341 | 0.2341 | 0.2341 | 0.0 | 2.50 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.02182 | 0.02182 | 0.02182 | 0.0 | 0.23 Other | | 0.6197 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27761 ave 27761 max 27761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27761 Ave neighs/atom = 239.319 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 : 993877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993877 -233.92501 -233.92501 5.9802 192.328 -192.88347 18.49607 -233.92501 0 993900 -233.92519 -233.92519 -2.569889 -7.4062329 -1.1124245 0.80899054 -233.92519 0 994000 -233.9252 -233.9252 -0.32692132 -0.57640765 -0.69619137 0.29183506 -233.9252 0 994100 -233.9252 -233.9252 -0.17887738 -0.85285957 -0.35853535 0.67476279 -233.9252 0 994200 -233.9252 -233.9252 -0.052995744 -0.10387587 0.030248838 -0.085360198 -233.9252 0 994300 -233.9252 -233.9252 0.122139 0.082975962 0.1149066 0.16853444 -233.9252 0 994400 -233.9252 -233.9252 0.0029124076 0.0027510958 0.003274144 0.0027119831 -233.9252 0 994500 -233.9252 -233.9252 0.0013408777 0.0014166643 0.0016370441 0.00096892475 -233.9252 0 994600 -233.9252 -233.9252 2.4664025e-06 -3.4258885e-06 5.7363567e-06 5.0887393e-06 -233.9252 0 994700 -233.9252 -233.9252 1.0430457e-08 1.0137798e-09 9.6613373e-09 2.0616253e-08 -233.9252 0 994797 -233.9252 -233.9252 -3.2031061e-09 -1.5594775e-09 -3.6453071e-09 -4.4045338e-09 -233.9252 0 Loop time of 12.3334 on 1 procs for 920 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 = -233.925013693 -233.925201577 -233.925201577 Force two-norm initial, final = 0.595865 1.32924e-11 Force max component initial, final = 0.420784 9.60862e-12 Final line search alpha, max atom move = 1 9.60862e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.305 | 11.305 | 11.305 | 0.0 | 91.66 Neigh | 0.056886 | 0.056886 | 0.056886 | 0.0 | 0.46 Comm | 0.1923 | 0.1923 | 0.1923 | 0.0 | 1.56 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.022293 | 0.022293 | 0.022293 | 0.0 | 0.18 Other | | 0.7567 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27756 ave 27756 max 27756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27756 Ave neighs/atom = 239.276 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 : 994797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994797 -233.89263 -233.89263 32.192038 160.93012 -187.55972 123.20571 -233.89263 0 994800 -233.89279 -233.89279 -17.139691 -61.254922 -8.9228362 18.758686 -233.89279 0 994900 -233.89322 -233.89322 -1.7727303 -1.1409152 -2.991628 -1.1856476 -233.89322 0 995000 -233.89322 -233.89322 -1.005355 -1.4421641 -1.1724813 -0.40141967 -233.89322 0 995100 -233.89322 -233.89322 0.037531804 0.33836521 -0.36258546 0.13681566 -233.89322 0 995200 -233.89322 -233.89322 0.0081952166 -0.31951815 0.40903892 -0.064935124 -233.89322 0 995300 -233.89322 -233.89322 -7.0428878e-06 -0.0010568741 -0.00071856641 0.0017543118 -233.89322 0 995400 -233.89322 -233.89322 3.6215697e-08 -3.1722896e-07 1.6567738e-07 2.6019866e-07 -233.89322 0 995500 -233.89322 -233.89322 5.0648898e-08 5.6130848e-08 3.040671e-08 6.5409135e-08 -233.89322 0 995600 -233.89322 -233.89322 2.6298817e-09 3.1029514e-09 7.7340256e-09 -2.9473318e-09 -233.89322 0 995620 -233.89322 -233.89322 -4.4226116e-10 -2.8543384e-10 -2.2298118e-11 -1.0190515e-09 -233.89322 0 Loop time of 11.2685 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.892634693 -233.893224593 -233.893224593 Force two-norm initial, final = 0.606408 3.90388e-12 Force max component initial, final = 0.409175 2.22298e-12 Final line search alpha, max atom move = 1 2.22298e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9583 | 9.9583 | 9.9583 | 0.0 | 88.37 Neigh | 0.28678 | 0.28678 | 0.28678 | 0.0 | 2.54 Comm | 0.26715 | 0.26715 | 0.26715 | 0.0 | 2.37 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.0016825 | 0.0016825 | 0.0016825 | 0.0 | 0.01 Other | | 0.7543 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27761 ave 27761 max 27761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27761 Ave neighs/atom = 239.319 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 : 995620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995620 -233.82848 -233.82848 69.180746 123.03036 -173.49371 258.00559 -233.82848 0 995700 -233.83033 -233.83033 3.0103918 -2.296867 2.0436879 9.2843544 -233.83033 0 995800 -233.83038 -233.83038 -1.6472874 -3.4183103 -0.5226567 -1.0008952 -233.83038 0 995900 -233.83038 -233.83038 0.25067849 0.096177144 0.62386708 0.031991239 -233.83038 0 996000 -233.83038 -233.83038 -0.0058093582 0.39360103 -0.21396893 -0.19706018 -233.83038 0 996100 -233.83038 -233.83038 0.01551288 -0.021512353 0.039534176 0.028516815 -233.83038 0 996169 -233.83038 -233.83038 -0.0001855086 0.0040476027 -0.0058496683 0.0012455399 -233.83038 0 Loop time of 7.92172 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.828480943 -233.830380673 -233.830380673 Force two-norm initial, final = 0.741963 1.5792e-05 Force max component initial, final = 0.5629 1.27682e-05 Final line search alpha, max atom move = 1 1.27682e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6422 | 6.6422 | 6.6422 | 0.0 | 83.85 Neigh | 0.57283 | 0.57283 | 0.57283 | 0.0 | 7.23 Comm | 0.17962 | 0.17962 | 0.17962 | 0.0 | 2.27 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.041946 | 0.041946 | 0.041946 | 0.0 | 0.53 Other | | 0.485 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27753 ave 27753 max 27753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27753 Ave neighs/atom = 239.25 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 : 996169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996169 -233.73477 -233.73477 94.903337 68.556904 -153.35356 369.50667 -233.73477 0 996200 -233.7382 -233.7382 -102.63831 -10.132374 -136.3191 -161.46347 -233.7382 0 996300 -233.73858 -233.73858 -3.2402658 -5.879146 -6.4773181 2.6356667 -233.73858 0 996400 -233.7386 -233.7386 0.1111825 0.24435356 0.035017732 0.054176211 -233.7386 0 996500 -233.7386 -233.7386 -0.63820349 -0.68465587 -1.1291943 -0.10076034 -233.7386 0 996600 -233.7386 -233.7386 -0.04280649 -0.0064466813 -0.0781294 -0.04384339 -233.7386 0 996700 -233.7386 -233.7386 0.10184314 0.20724189 0.16815119 -0.069863672 -233.7386 0 996800 -233.7386 -233.7386 0.02173706 0.017857623 0.03195403 0.015399527 -233.7386 0 996900 -233.7386 -233.7386 0.0008550263 -0.0032365525 -0.0013118564 0.0071134879 -233.7386 0 996910 -233.7386 -233.7386 0.0079173971 0.016494387 0.0083944014 -0.0011365972 -233.7386 0 Loop time of 10.5549 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 = -233.734768527 -233.738597364 -233.738597364 Force two-norm initial, final = 0.907755 4.53905e-05 Force max component initial, final = 0.806295 3.59989e-05 Final line search alpha, max atom move = 1 3.59989e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.112 | 9.112 | 9.112 | 0.0 | 86.33 Neigh | 0.60628 | 0.60628 | 0.60628 | 0.0 | 5.74 Comm | 0.16589 | 0.16589 | 0.16589 | 0.0 | 1.57 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.038158 | 0.038158 | 0.038158 | 0.0 | 0.36 Other | | 0.6322 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27739 ave 27739 max 27739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27739 Ave neighs/atom = 239.129 Neighbor list builds = 126 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 : 996910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996910 -233.61757 -233.61757 120.97654 16.384713 -129.1223 475.66721 -233.61757 0 997000 -233.62348 -233.62348 -2.4422585 -5.2071892 13.586479 -15.706065 -233.62348 0 997100 -233.62358 -233.62358 -0.20120298 -4.9555558 4.9006725 -0.54872557 -233.62358 0 997200 -233.62359 -233.62359 -3.1957494 -2.2083063 -5.7763154 -1.6026263 -233.62359 0 997300 -233.6236 -233.6236 -0.31973138 -1.6401355 0.54850089 0.13244043 -233.6236 0 997400 -233.6236 -233.6236 -0.013278739 0.27376137 0.0041239854 -0.31772158 -233.6236 0 997500 -233.6236 -233.6236 0.007440539 -0.00074965433 0.021629388 0.0014418832 -233.6236 0 997600 -233.6236 -233.6236 0.0027402262 0.0023075006 0.010019829 -0.0041066516 -233.6236 0 997700 -233.6236 -233.6236 0.00019775839 0.00017471535 0.00026341553 0.00015514429 -233.6236 0 997800 -233.6236 -233.6236 8.8398336e-08 1.2386606e-07 5.5395147e-08 8.5933804e-08 -233.6236 0 997900 -233.6236 -233.6236 1.0524839e-08 1.3454141e-08 5.7359127e-09 1.2384465e-08 -233.6236 0 998000 -233.6236 -233.6236 -9.8851609e-10 -4.7025346e-10 -4.3881737e-10 -2.0564774e-09 -233.6236 0 998089 -233.6236 -233.6236 1.1096986e-09 2.0085361e-09 1.3021094e-09 1.8450292e-11 -233.6236 0 Loop time of 16.6501 on 1 procs for 1179 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.617573292 -233.623604514 -233.623604514 Force two-norm initial, final = 1.10563 6.23795e-12 Force max component initial, final = 1.03818 4.38539e-12 Final line search alpha, max atom move = 1 4.38539e-12 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.355 | 14.355 | 14.355 | 0.0 | 86.21 Neigh | 0.80186 | 0.80186 | 0.80186 | 0.0 | 4.82 Comm | 0.51478 | 0.51478 | 0.51478 | 0.0 | 3.09 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.00 Modify | 0.0023639 | 0.0023639 | 0.0023639 | 0.0 | 0.01 Other | | 0.9759 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27752 ave 27752 max 27752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27752 Ave neighs/atom = 239.241 Neighbor list builds = 190 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998089 -233.48551 -233.48551 138.49357 -31.673579 -106.27084 553.42513 -233.48551 0 998100 -233.49164 -233.49164 7.9230476 14.281571 9.0971774 0.39039462 -233.49164 0 998200 -233.49334 -233.49334 -1.8600581 -2.6814448 -2.2696138 -0.62911564 -233.49334 0 998300 -233.49339 -233.49339 3.1175836 -0.0038095874 2.7041973 6.6523632 -233.49339 0 998400 -233.49339 -233.49339 -0.037848003 0.96711589 -0.67251912 -0.40814077 -233.49339 0 998500 -233.49339 -233.49339 -0.030998325 -0.038247925 0.013590212 -0.068337262 -233.49339 0 998600 -233.49339 -233.49339 -0.013175255 0.0010256844 -0.018006007 -0.022545443 -233.49339 0 998700 -233.49339 -233.49339 5.440647e-05 7.542152e-05 5.9083625e-06 8.1889529e-05 -233.49339 0 998800 -233.49339 -233.49339 1.5457262e-05 1.709199e-05 1.8073018e-05 1.1206779e-05 -233.49339 0 998859 -233.49339 -233.49339 1.275564e-07 5.5090704e-09 2.414195e-07 1.3574062e-07 -233.49339 0 Loop time of 11.0601 on 1 procs for 770 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.485505401 -233.493388588 -233.493388588 Force two-norm initial, final = 1.26601 6.8844e-10 Force max component initial, final = 1.20825 5.27302e-10 Final line search alpha, max atom move = 1 5.27302e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3148 | 9.3148 | 9.3148 | 0.0 | 84.22 Neigh | 0.6966 | 0.6966 | 0.6966 | 0.0 | 6.30 Comm | 0.30808 | 0.30808 | 0.30808 | 0.0 | 2.79 Output | 0.020794 | 0.020794 | 0.020794 | 0.0 | 0.19 Modify | 0.0015857 | 0.0015857 | 0.0015857 | 0.0 | 0.01 Other | | 0.7183 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27729 ave 27729 max 27729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27729 Ave neighs/atom = 239.043 Neighbor list builds = 151 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 : 998859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998859 -233.34748 -233.34748 148.09455 -69.862809 -83.440275 597.58673 -233.34748 0 998900 -233.35571 -233.35571 -26.066545 15.31168 -73.789618 -19.721698 -233.35571 0 999000 -233.35632 -233.35632 -1.2622395 -2.2987326 0.41988235 -1.9078683 -233.35632 0 999100 -233.35633 -233.35633 1.4682722 0.2786558 1.488112 2.6380486 -233.35633 0 999200 -233.35633 -233.35633 -0.82684487 -0.84424368 -1.2370629 -0.39922807 -233.35633 0 999300 -233.35633 -233.35633 -0.3707342 -0.40085603 -0.39414067 -0.31720589 -233.35633 0 999400 -233.35633 -233.35633 0.012659974 0.023629009 -0.071742403 0.086093315 -233.35633 0 999500 -233.35633 -233.35633 0.052551525 0.069822514 0.079628998 0.0082030648 -233.35633 0 999600 -233.35633 -233.35633 0.0053709458 0.019907644 0.0079532177 -0.011748024 -233.35633 0 999700 -233.35633 -233.35633 -0.00012306381 0.011277366 0.0057083451 -0.017354903 -233.35633 0 999800 -233.35633 -233.35633 -0.00044025936 0.00014154804 0.0005323709 -0.001994697 -233.35633 0 999900 -233.35633 -233.35633 -0.00016398166 -0.00019097577 -0.00039498038 9.4011159e-05 -233.35633 0 1000000 -233.35633 -233.35633 2.3843573e-08 2.6986629e-08 1.864249e-08 2.5901601e-08 -233.35633 0 1000100 -233.35633 -233.35633 2.1702879e-09 2.0357857e-09 4.6209403e-09 -1.458622e-10 -233.35633 0 1000177 -233.35633 -233.35633 2.0498058e-10 2.1716613e-12 -2.9165445e-10 9.0442452e-10 -233.35633 0 Loop time of 18.1864 on 1 procs for 1318 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.347477688 -233.356329702 -233.356329702 Force two-norm initial, final = 1.36218 3.91751e-12 Force max component initial, final = 1.30515 1.9749e-12 Final line search alpha, max atom move = 1 1.9749e-12 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.072 | 16.072 | 16.072 | 0.0 | 88.38 Neigh | 0.64543 | 0.64543 | 0.64543 | 0.0 | 3.55 Comm | 0.35557 | 0.35557 | 0.35557 | 0.0 | 1.96 Output | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.00 Modify | 0.02303 | 0.02303 | 0.02303 | 0.0 | 0.13 Other | | 1.09 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27676 ave 27676 max 27676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27676 Ave neighs/atom = 238.586 Neighbor list builds = 134 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 : 1000177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000177 -233.21093 -233.21093 145.17933 -103.40576 -66.134211 605.07797 -233.21093 0 1000200 -233.21856 -233.21856 -8.8109907 9.6473423 -1.8742189 -34.206096 -233.21856 0 1000300 -233.21974 -233.21974 0.10202158 0.24116495 -0.2107643 0.27566409 -233.21974 0 1000400 -233.21975 -233.21975 -0.65575877 -0.46398688 -0.60501101 -0.8982784 -233.21975 0 1000500 -233.21975 -233.21975 0.34306016 0.12015891 0.52539697 0.38362459 -233.21975 0 1000600 -233.21975 -233.21975 0.0023831599 -0.053806849 -0.029289011 0.09024534 -233.21975 0 1000700 -233.21975 -233.21975 -0.0027414909 -0.033211891 0.11502197 -0.090034555 -233.21975 0 1000800 -233.21975 -233.21975 -0.025223831 -0.027845663 -0.017940685 -0.029885145 -233.21975 0 1000900 -233.21975 -233.21975 0.088868675 0.088311221 0.1338366 0.044458199 -233.21975 0 1001000 -233.21975 -233.21975 -0.013015948 -0.015657434 -0.0048372161 -0.018553193 -233.21975 0 1001100 -233.21975 -233.21975 -8.6800994e-05 0.00044248046 -0.00095042428 0.00024754084 -233.21975 0 1001180 -233.21975 -233.21975 0.00011351817 0.00010791787 0.00018897673 4.365993e-05 -233.21975 0 Loop time of 13.7687 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.210933206 -233.219749886 -233.219749886 Force two-norm initial, final = 1.38417 5.04008e-07 Force max component initial, final = 1.32205 4.13059e-07 Final line search alpha, max atom move = 1 4.13059e-07 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.074 | 12.074 | 12.074 | 0.0 | 87.69 Neigh | 0.43467 | 0.43467 | 0.43467 | 0.0 | 3.16 Comm | 0.4048 | 0.4048 | 0.4048 | 0.0 | 2.94 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0020654 | 0.0020654 | 0.0020654 | 0.0 | 0.02 Other | | 0.8532 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 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 : 1001180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001180 -233.0815 -233.0815 142.18459 -116.26873 -45.751764 588.57428 -233.0815 0 1001200 -233.08855 -233.08855 -63.216894 -119.81347 -17.024287 -52.812929 -233.08855 0 1001300 -233.08959 -233.08959 -1.5704604 14.742551 -9.2647329 -10.1892 -233.08959 0 1001400 -233.08962 -233.08962 -0.27257798 -0.28068411 -0.55884953 0.021799688 -233.08962 0 1001500 -233.08962 -233.08962 -0.025721212 -0.17772681 -0.075283415 0.17584659 -233.08962 0 1001600 -233.08962 -233.08962 -0.067574136 -0.068130501 -0.070682325 -0.063909583 -233.08962 0 1001700 -233.08962 -233.08962 -0.0084937576 -0.0046368942 -0.0042921408 -0.016552238 -233.08962 0 1001800 -233.08962 -233.08962 -0.0036673153 0.012796646 -0.012862911 -0.010935681 -233.08962 0 1001900 -233.08962 -233.08962 -4.9467978e-05 0.00099615011 0.00044442271 -0.0015889768 -233.08962 0 1002000 -233.08962 -233.08962 -9.9267612e-08 4.6369563e-08 -2.6888233e-07 -7.5290066e-08 -233.08962 0 1002100 -233.08962 -233.08962 2.5504604e-08 4.8823807e-08 1.2072623e-08 1.5617381e-08 -233.08962 0 1002127 -233.08962 -233.08962 -1.7544639e-09 -8.8753063e-10 -4.1982365e-09 -1.776245e-10 -233.08962 0 Loop time of 13.2534 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.081503695 -233.089621227 -233.089621227 Force two-norm initial, final = 1.34851 1.24231e-11 Force max component initial, final = 1.28652 9.17985e-12 Final line search alpha, max atom move = 1 9.17985e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.295 | 11.295 | 11.295 | 0.0 | 85.22 Neigh | 0.5917 | 0.5917 | 0.5917 | 0.0 | 4.46 Comm | 0.38445 | 0.38445 | 0.38445 | 0.0 | 2.90 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.038548 | 0.038548 | 0.038548 | 0.0 | 0.29 Other | | 0.9431 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 Neighbor list builds = 125 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 : 1002127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002127 -233.08972 -233.08972 -0.10089994 -0.0059015683 0.12777796 -0.42457622 -233.08972 0 1002200 -233.08972 -233.08972 -0.00093522071 -0.00078100275 -0.0016804852 -0.0003441742 -233.08972 0 1002245 -233.08972 -233.08972 0.00073165327 0.0011966332 0.00046664735 0.00053167926 -233.08972 0 Loop time of 1.57111 on 1 procs for 118 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.089717427 -233.089717432 -233.089717432 Force two-norm initial, final = 0.000992671 3.21087e-06 Force max component initial, final = 0.000928431 2.61671e-06 Final line search alpha, max atom move = 1 2.61671e-06 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4695 | 1.4695 | 1.4695 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022372 | 0.022372 | 0.022372 | 0.0 | 1.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Other | | 0.07892 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27660 ave 27660 max 27660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27660 Ave neighs/atom = 238.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002245 -232.96349 -232.96349 132.05502 -120.03736 -32.718011 548.92041 -232.96349 0 1002300 -232.97021 -232.97021 -8.230319 -6.4933324 10.132034 -28.329658 -232.97021 0 1002400 -232.97041 -232.97041 -0.44338932 -0.85676847 1.5800921 -2.0534915 -232.97041 0 1002500 -232.97042 -232.97042 -0.081517285 -0.20969024 0.20476561 -0.23962722 -232.97042 0 1002600 -232.97042 -232.97042 -0.15174072 -0.16792487 -0.15430586 -0.13299144 -232.97042 0 1002700 -232.97042 -232.97042 0.18460934 0.078533176 0.34077305 0.13452181 -232.97042 0 1002800 -232.97042 -232.97042 0.073495928 0.15149603 0.017564429 0.051427328 -232.97042 0 1002900 -232.97042 -232.97042 0.0024740146 0.00080504343 0.004138028 0.0024789725 -232.97042 0 1003000 -232.97042 -232.97042 -1.1347899e-06 0.00012680681 -0.00015055033 2.033915e-05 -232.97042 0 1003100 -232.97042 -232.97042 -7.8772321e-09 7.1662316e-07 -3.3173255e-06 2.5770707e-06 -232.97042 0 1003144 -232.97042 -232.97042 -1.3080885e-09 -2.7909993e-09 -2.6422548e-09 1.5089886e-09 -232.97042 0 Loop time of 12.6373 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.963490933 -232.970418306 -232.970418306 Force two-norm initial, final = 1.26105 1.63786e-11 Force max component initial, final = 1.20034 6.10666e-12 Final line search alpha, max atom move = 1 6.10666e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.96 | 10.96 | 10.96 | 0.0 | 86.73 Neigh | 0.67883 | 0.67883 | 0.67883 | 0.0 | 5.37 Comm | 0.25981 | 0.25981 | 0.25981 | 0.0 | 2.06 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.00 Modify | 0.022138 | 0.022138 | 0.022138 | 0.0 | 0.18 Other | | 0.7158 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27632 ave 27632 max 27632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27632 Ave neighs/atom = 238.207 Neighbor list builds = 130 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003144 -232.85918 -232.85918 123.62228 -107.50364 -22.665331 501.03581 -232.85918 0 1003200 -232.86463 -232.86463 -14.031561 12.365593 -24.860779 -29.599497 -232.86463 0 1003300 -232.86481 -232.86481 0.57497923 0.30039055 0.031327436 1.3932197 -232.86481 0 1003400 -232.86481 -232.86481 -0.0070053367 0.010238379 -0.084970465 0.053716076 -232.86481 0 1003500 -232.86481 -232.86481 -0.0017189119 -0.047246412 0.030914304 0.011175372 -232.86481 0 1003600 -232.86481 -232.86481 -0.0026884769 -0.0019131344 -0.000833704 -0.0053185924 -232.86481 0 1003700 -232.86481 -232.86481 -2.2379352e-05 -7.3079886e-05 1.7314869e-05 -1.1373039e-05 -232.86481 0 1003800 -232.86481 -232.86481 -9.1161995e-08 -5.5570846e-07 -2.0367625e-06 2.318985e-06 -232.86481 0 1003900 -232.86481 -232.86481 -9.4573452e-08 -1.5019326e-08 -1.7543288e-07 -9.326815e-08 -232.86481 0 1004000 -232.86481 -232.86481 1.7235257e-09 2.7636182e-11 8.6469938e-10 4.2782417e-09 -232.86481 0 1004049 -232.86481 -232.86481 -7.833804e-11 2.8917608e-10 1.6904647e-10 -6.9323668e-10 -232.86481 0 Loop time of 12.4072 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 = -232.85918427 -232.864808403 -232.864808403 Force two-norm initial, final = 1.14842 2.95797e-12 Force max component initial, final = 1.09606 1.5164e-12 Final line search alpha, max atom move = 1 1.5164e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.95 | 10.95 | 10.95 | 0.0 | 88.25 Neigh | 0.43694 | 0.43694 | 0.43694 | 0.0 | 3.52 Comm | 0.26854 | 0.26854 | 0.26854 | 0.0 | 2.16 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.02217 | 0.02217 | 0.02217 | 0.0 | 0.18 Other | | 0.7294 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27568 ave 27568 max 27568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27568 Ave neighs/atom = 237.655 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 : 1004049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004049 -232.77077 -232.77077 104.49508 -100.22117 -19.030797 432.7372 -232.77077 0 1004100 -232.77472 -232.77472 13.699789 22.125287 3.7280255 15.246054 -232.77472 0 1004200 -232.7749 -232.7749 0.1617821 9.4127939 1.6390471 -10.566495 -232.7749 0 1004300 -232.7749 -232.7749 -0.9256535 -0.043155037 -1.0598066 -1.6739988 -232.7749 0 1004400 -232.7749 -232.7749 -0.38763843 -0.2602834 -0.23797232 -0.66465956 -232.7749 0 1004500 -232.7749 -232.7749 0.27059779 0.31806645 0.2496577 0.24406924 -232.7749 0 1004600 -232.7749 -232.7749 -0.002697532 0.0033284362 -0.0086821374 -0.0027388947 -232.7749 0 1004658 -232.7749 -232.7749 9.3704375e-05 -6.8783679e-06 0.00022553913 6.2452364e-05 -232.7749 0 Loop time of 8.65846 on 1 procs for 609 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.770765654 -232.774902697 -232.774902697 Force two-norm initial, final = 0.995067 1.34283e-06 Force max component initial, final = 0.947015 4.93712e-07 Final line search alpha, max atom move = 1 4.93712e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2848 | 7.2848 | 7.2848 | 0.0 | 84.13 Neigh | 0.559 | 0.559 | 0.559 | 0.0 | 6.46 Comm | 0.26379 | 0.26379 | 0.26379 | 0.0 | 3.05 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.00 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.01 Other | | 0.5494 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27533 ave 27533 max 27533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27533 Ave neighs/atom = 237.353 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 : 1004658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004658 -232.69896 -232.69896 84.736263 -87.980514 -12.462392 354.6517 -232.69896 0 1004700 -232.70158 -232.70158 -0.053359788 -2.2368505 1.9395351 0.13723608 -232.70158 0 1004800 -232.70172 -232.70172 1.145512 1.7277884 -1.0408775 2.7496251 -232.70172 0 1004900 -232.70173 -232.70173 -0.25483886 -0.21632183 -0.19392095 -0.35427379 -232.70173 0 1005000 -232.70173 -232.70173 0.089040206 0.31618279 0.083053894 -0.13211607 -232.70173 0 1005076 -232.70173 -232.70173 0.0003870627 0.00071192273 0.00064692037 -0.000197655 -232.70173 0 Loop time of 6.01457 on 1 procs for 418 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.698961717 -232.701726965 -232.701726965 Force two-norm initial, final = 0.818167 3.38269e-06 Force max component initial, final = 0.776391 1.5591e-06 Final line search alpha, max atom move = 1 1.5591e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.013 | 5.013 | 5.013 | 0.0 | 83.35 Neigh | 0.49669 | 0.49669 | 0.49669 | 0.0 | 8.26 Comm | 0.14226 | 0.14226 | 0.14226 | 0.0 | 2.37 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.00 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.01 Other | | 0.3616 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27632 ave 27632 max 27632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27632 Ave neighs/atom = 238.207 Neighbor list builds = 91 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005076 -232.64401 -232.64401 60.160221 -78.437543 -8.3435445 267.26175 -232.64401 0 1005100 -232.64547 -232.64547 -13.717546 -5.570873 -14.102811 -21.478955 -232.64547 0 1005200 -232.64562 -232.64562 -0.29428895 -2.5405737 0.070900701 1.5868062 -232.64562 0 1005300 -232.64562 -232.64562 -0.16584243 0.44761349 -1.3187437 0.37360294 -232.64562 0 1005400 -232.64562 -232.64562 0.15640486 0.17881444 0.012546164 0.27785398 -232.64562 0 1005500 -232.64562 -232.64562 0.011336229 0.13550089 -0.025396446 -0.076095761 -232.64562 0 1005600 -232.64562 -232.64562 0.0029554524 0.0031604447 0.0032629236 0.0024429889 -232.64562 0 1005700 -232.64562 -232.64562 1.1032023e-05 -1.3184346e-05 1.7881167e-06 4.4492298e-05 -232.64562 0 1005782 -232.64562 -232.64562 3.8425273e-05 3.8910103e-05 3.8496102e-05 3.7869612e-05 -232.64562 0 Loop time of 9.72225 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 = -232.644014845 -232.645623593 -232.645623593 Force two-norm initial, final = 0.623698 1.45934e-07 Force max component initial, final = 0.58524 8.52285e-08 Final line search alpha, max atom move = 1 8.52285e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4545 | 8.4545 | 8.4545 | 0.0 | 86.96 Neigh | 0.41241 | 0.41241 | 0.41241 | 0.0 | 4.24 Comm | 0.19269 | 0.19269 | 0.19269 | 0.0 | 1.98 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 0.01 Other | | 0.661 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27648 ave 27648 max 27648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27648 Ave neighs/atom = 238.345 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005782 -232.6061 -232.6061 42.114503 -49.976644 -7.2594171 183.57957 -232.6061 0 1005800 -232.60676 -232.60676 -30.185443 -49.020868 -20.197921 -21.337539 -232.60676 0 1005900 -232.60687 -232.60687 -0.40622166 -0.28118073 -0.49392212 -0.44356212 -232.60687 0 1006000 -232.60688 -232.60688 -0.041897552 -0.13342684 0.0048166497 0.0029175322 -232.60688 0 1006100 -232.60688 -232.60688 0.015403564 -0.015842113 -0.031132312 0.093185118 -232.60688 0 1006200 -232.60688 -232.60688 -0.013851768 -0.015856274 0.01008449 -0.03578352 -232.60688 0 1006300 -232.60688 -232.60688 -0.00097242708 -0.0070877032 0.012908759 -0.0087383371 -232.60688 0 1006375 -232.60688 -232.60688 0.0011411866 0.0049626671 -0.00088780357 -0.00065130364 -232.60688 0 Loop time of 8.17402 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 = -232.606099141 -232.606876784 -232.606876784 Force two-norm initial, final = 0.42645 1.1203e-05 Force max component initial, final = 0.402078 1.08714e-05 Final line search alpha, max atom move = 1 1.08714e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2057 | 7.2057 | 7.2057 | 0.0 | 88.15 Neigh | 0.29588 | 0.29588 | 0.29588 | 0.0 | 3.62 Comm | 0.12885 | 0.12885 | 0.12885 | 0.0 | 1.58 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.01 Other | | 0.5421 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27640 ave 27640 max 27640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27640 Ave neighs/atom = 238.276 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 : 1006375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006375 -232.58532 -232.58532 22.328968 -27.925491 -4.7934086 99.705804 -232.58532 0 1006400 -232.58554 -232.58554 -0.82371591 13.477976 -15.105768 -0.84335521 -232.58554 0 1006500 -232.58556 -232.58556 0.12546656 0.44032422 0.5764668 -0.64039134 -232.58556 0 1006600 -232.58556 -232.58556 -0.50968019 -0.77238788 -0.03348134 -0.72317136 -232.58556 0 1006700 -232.58556 -232.58556 0.021581176 0.017995673 0.033987472 0.012760383 -232.58556 0 1006800 -232.58556 -232.58556 0.0013125109 0.0014058525 0.0013020203 0.0012296597 -232.58556 0 1006900 -232.58556 -232.58556 7.7236315e-05 -0.00020492714 7.061707e-05 0.00036601901 -232.58556 0 1007000 -232.58556 -232.58556 3.1865119e-06 4.2535985e-06 1.6197234e-06 3.6862139e-06 -232.58556 0 1007100 -232.58556 -232.58556 6.774139e-08 1.5325361e-08 4.664467e-08 1.4125414e-07 -232.58556 0 1007200 -232.58556 -232.58556 -2.4114545e-09 -6.247842e-09 9.4841426e-10 -1.9349357e-09 -232.58556 0 1007267 -232.58556 -232.58556 -1.2756632e-09 -2.0044652e-10 1.8879296e-10 -3.8153359e-09 -232.58556 0 Loop time of 12.0787 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.585322106 -232.585562908 -232.585562908 Force two-norm initial, final = 0.232389 8.7698e-12 Force max component initial, final = 0.218409 8.35752e-12 Final line search alpha, max atom move = 1 8.35752e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.488 | 10.488 | 10.488 | 0.0 | 86.83 Neigh | 0.27105 | 0.27105 | 0.27105 | 0.0 | 2.24 Comm | 0.37122 | 0.37122 | 0.37122 | 0.0 | 3.07 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.042582 | 0.042582 | 0.042582 | 0.0 | 0.35 Other | | 0.9056 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27626 ave 27626 max 27626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27626 Ave neighs/atom = 238.155 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 : 1007267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007267 -232.58183 -232.58183 2.4485668 -3.2204349 -5.2536601 15.819795 -232.58183 0 1007300 -232.58184 -232.58184 0.1366419 0.076640558 0.16035752 0.17292763 -232.58184 0 1007400 -232.58185 -232.58185 -0.094143793 -0.063501396 -0.0038679234 -0.21506206 -232.58185 0 1007500 -232.58185 -232.58185 0.11732751 0.21327345 0.33105934 -0.19235026 -232.58185 0 1007600 -232.58185 -232.58185 0.071430155 0.18475968 0.10099691 -0.071466124 -232.58185 0 1007700 -232.58185 -232.58185 -0.019685439 -0.057045766 -0.011981473 0.009970923 -232.58185 0 1007800 -232.58185 -232.58185 0.00023144687 0.00065634095 -0.001845552 0.0018835516 -232.58185 0 1007900 -232.58185 -232.58185 0.00011301928 6.9926655e-05 0.00049858185 -0.00022945066 -232.58185 0 1008000 -232.58185 -232.58185 -3.4131696e-08 2.7320277e-08 4.9369501e-08 -1.7908486e-07 -232.58185 0 1008100 -232.58185 -232.58185 -6.5061588e-09 -1.6647944e-08 -1.3020894e-08 1.0150361e-08 -232.58185 0 1008200 -232.58185 -232.58185 5.5884226e-10 5.4598908e-10 -2.4502689e-10 1.3755646e-09 -232.58185 0 1008268 -232.58185 -232.58185 2.1591675e-09 1.131367e-09 2.3929222e-10 5.1068432e-09 -232.58185 0 Loop time of 13.3796 on 1 procs for 1001 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.581827825 -232.581845583 -232.581845583 Force two-norm initial, final = 0.0396288 1.21031e-11 Force max component initial, final = 0.0346565 1.11875e-11 Final line search alpha, max atom move = 1 1.11875e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.959 | 11.959 | 11.959 | 0.0 | 89.38 Neigh | 0.051707 | 0.051707 | 0.051707 | 0.0 | 0.39 Comm | 0.25642 | 0.25642 | 0.25642 | 0.0 | 1.92 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0019753 | 0.0019753 | 0.0019753 | 0.0 | 0.01 Other | | 1.11 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27631 ave 27631 max 27631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27631 Ave neighs/atom = 238.198 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 : 1008268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008268 -232.59562 -232.59562 -15.438546 19.581407 -0.84604423 -65.051 -232.59562 0 1008300 -232.59572 -232.59572 3.0607455 5.3767235 2.465655 1.3398579 -232.59572 0 1008400 -232.59573 -232.59573 -0.37881945 -0.42517121 -0.39701121 -0.31427592 -232.59573 0 1008500 -232.59573 -232.59573 -0.023702671 -0.050430211 -0.01954744 -0.0011303612 -232.59573 0 1008600 -232.59573 -232.59573 -0.012266301 -0.050688281 0.059787918 -0.045898541 -232.59573 0 1008700 -232.59573 -232.59573 0.0036698965 0.0040439995 0.0035675989 0.0033980911 -232.59573 0 1008800 -232.59573 -232.59573 2.8995089e-06 6.0061804e-05 6.8971318e-05 -0.0001203346 -232.59573 0 1008900 -232.59573 -232.59573 5.1240495e-08 6.395325e-08 7.973767e-08 1.0030564e-08 -232.59573 0 1009000 -232.59573 -232.59573 -3.7411322e-09 -8.9937773e-09 -2.0733045e-08 1.8503425e-08 -232.59573 0 1009100 -232.59573 -232.59573 -1.176188e-09 -1.7501512e-09 1.1758429e-09 -2.9542556e-09 -232.59573 0 1009162 -232.59573 -232.59573 1.2179828e-08 1.6252201e-08 2.3758882e-08 -3.4715993e-09 -232.59573 0 Loop time of 12.0794 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.595616513 -232.595725976 -232.595725976 Force two-norm initial, final = 0.152402 6.36111e-11 Force max component initial, final = 0.142509 5.20472e-11 Final line search alpha, max atom move = 1 5.20472e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.796 | 10.796 | 10.796 | 0.0 | 89.37 Neigh | 0.13944 | 0.13944 | 0.13944 | 0.0 | 1.15 Comm | 0.22383 | 0.22383 | 0.22383 | 0.0 | 1.85 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0018005 | 0.0018005 | 0.0018005 | 0.0 | 0.01 Other | | 0.9183 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27637 ave 27637 max 27637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27637 Ave neighs/atom = 238.25 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 : 1009162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009162 -232.62658 -232.62658 -34.483887 38.322813 3.8923873 -145.66686 -232.62658 0 1009200 -232.62705 -232.62705 -0.8480487 -1.5896205 0.057721988 -1.0122475 -232.62705 0 1009300 -232.62708 -232.62708 0.42645641 0.4072997 -0.86011462 1.7321841 -232.62708 0 1009400 -232.62708 -232.62708 -0.17443047 -1.0488821 -0.1145842 0.64017495 -232.62708 0 1009500 -232.62708 -232.62708 -0.16051946 -0.29150684 -0.52893363 0.33888209 -232.62708 0 1009600 -232.62708 -232.62708 0.02991329 0.025189336 0.042563689 0.021986845 -232.62708 0 1009673 -232.62708 -232.62708 -0.0012052996 -0.00025011285 -0.0021647163 -0.0012010696 -232.62708 0 Loop time of 7.04036 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.626577914 -232.627083101 -232.627083101 Force two-norm initial, final = 0.33744 5.60815e-06 Force max component initial, final = 0.319099 4.74159e-06 Final line search alpha, max atom move = 1 4.74159e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1511 | 6.1511 | 6.1511 | 0.0 | 87.37 Neigh | 0.22544 | 0.22544 | 0.22544 | 0.0 | 3.20 Comm | 0.14786 | 0.14786 | 0.14786 | 0.0 | 2.10 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.01 Other | | 0.5148 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27637 ave 27637 max 27637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27637 Ave neighs/atom = 238.25 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 : 1009673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009673 -232.67461 -232.67461 -51.197327 62.458968 6.7641427 -222.81509 -232.67461 0 1009700 -232.67568 -232.67568 8.6784253 10.776141 5.1026971 10.156438 -232.67568 0 1009800 -232.67579 -232.67579 -0.30539467 -0.52104749 -0.65796965 0.26283313 -232.67579 0 1009900 -232.67579 -232.67579 -0.14525633 -1.1080017 1.1439968 -0.47176406 -232.67579 0 1010000 -232.67579 -232.67579 0.043998655 0.1746074 -0.061405641 0.01879421 -232.67579 0 1010100 -232.67579 -232.67579 0.0012447594 -0.0016213254 0.004608885 0.00074671858 -232.67579 0 1010200 -232.67579 -232.67579 6.9111212e-06 2.1111463e-06 9.4484039e-06 9.1738133e-06 -232.67579 0 1010300 -232.67579 -232.67579 -3.0184278e-07 -3.0650324e-07 -2.6115155e-07 -3.3787356e-07 -232.67579 0 1010357 -232.67579 -232.67579 5.4402417e-09 1.149945e-08 5.9475267e-09 -1.1262514e-09 -232.67579 0 Loop time of 9.46495 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.674606716 -232.675791397 -232.675791397 Force two-norm initial, final = 0.518225 3.2716e-11 Force max component initial, final = 0.488042 2.51815e-11 Final line search alpha, max atom move = 1 2.51815e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2444 | 8.2444 | 8.2444 | 0.0 | 87.10 Neigh | 0.38594 | 0.38594 | 0.38594 | 0.0 | 4.08 Comm | 0.27639 | 0.27639 | 0.27639 | 0.0 | 2.92 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.021677 | 0.021677 | 0.021677 | 0.0 | 0.23 Other | | 0.5363 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27618 ave 27618 max 27618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27618 Ave neighs/atom = 238.086 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 : 1010357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010357 -232.73968 -232.73968 -73.439379 77.497095 10.897354 -308.71258 -232.73968 0 1010400 -232.74175 -232.74175 -3.2234614 -3.607594 -5.6337146 -0.42907567 -232.74175 0 1010500 -232.74187 -232.74187 -0.18492913 -2.7095623 5.3292721 -3.1744972 -232.74187 0 1010600 -232.74188 -232.74188 0.054625786 0.13047796 0.078758923 -0.045359527 -232.74188 0 1010700 -232.74188 -232.74188 -0.11862739 -0.090316511 -0.18186464 -0.083701016 -232.74188 0 1010800 -232.74188 -232.74188 0.043607595 -0.016259586 -0.062052462 0.20913483 -232.74188 0 1010900 -232.74188 -232.74188 0.16781564 0.16859862 0.15957438 0.17527393 -232.74188 0 1011000 -232.74188 -232.74188 0.0007080065 0.0023535851 -0.013627851 0.013398286 -232.74188 0 1011100 -232.74188 -232.74188 -0.00057600508 -0.012087854 -0.0094308324 0.019790671 -232.74188 0 1011200 -232.74188 -232.74188 -0.00015292339 -0.0003748975 -0.00017039593 8.6523256e-05 -232.74188 0 1011300 -232.74188 -232.74188 -1.2280713e-08 -3.1459694e-07 3.893127e-07 -1.115579e-07 -232.74188 0 1011386 -232.74188 -232.74188 -1.5594915e-09 -1.153613e-08 4.3783244e-09 2.4793311e-09 -232.74188 0 Loop time of 14.1948 on 1 procs for 1029 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.73967835 -232.741877748 -232.741877748 Force two-norm initial, final = 0.712052 3.23753e-11 Force max component initial, final = 0.676065 2.52549e-11 Final line search alpha, max atom move = 1 2.52549e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.347 | 12.347 | 12.347 | 0.0 | 86.98 Neigh | 0.43091 | 0.43091 | 0.43091 | 0.0 | 3.04 Comm | 0.54438 | 0.54438 | 0.54438 | 0.0 | 3.84 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0020809 | 0.0020809 | 0.0020809 | 0.0 | 0.01 Other | | 0.8699 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27650 ave 27650 max 27650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27650 Ave neighs/atom = 238.362 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 : 1011386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011386 -232.8215 -232.8215 -87.754592 90.621933 16.44947 -370.33518 -232.8215 0 1011400 -232.82425 -232.82425 108.45464 74.599537 178.2329 72.531485 -232.82425 0 1011500 -232.82483 -232.82483 0.95965415 0.78950012 0.87803594 1.2114264 -232.82483 0 1011600 -232.82484 -232.82484 0.98133014 1.8501397 1.0453008 0.048549841 -232.82484 0 1011700 -232.82484 -232.82484 -0.26778456 -0.34309707 -0.28529398 -0.17496263 -232.82484 0 1011800 -232.82484 -232.82484 -0.026363487 0.0014449295 -0.038461647 -0.042073744 -232.82484 0 1011900 -232.82484 -232.82484 -1.4876682e-06 1.5223317e-05 -0.00028876132 0.000269075 -232.82484 0 1012000 -232.82484 -232.82484 -5.7917322e-06 -7.5539702e-05 2.7210128e-05 3.0954377e-05 -232.82484 0 1012100 -232.82484 -232.82484 -1.1773881e-08 -1.2077958e-06 4.9154568e-08 1.1233196e-06 -232.82484 0 1012164 -232.82484 -232.82484 3.6950995e-09 -1.6784133e-08 1.6983538e-08 1.0885894e-08 -232.82484 0 Loop time of 10.7542 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 = -232.821499447 -232.824837618 -232.824837618 Force two-norm initial, final = 0.854118 1.89694e-10 Force max component initial, final = 0.81081 4.4606e-11 Final line search alpha, max atom move = 1 4.4606e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3862 | 9.3862 | 9.3862 | 0.0 | 87.28 Neigh | 0.41613 | 0.41613 | 0.41613 | 0.0 | 3.87 Comm | 0.28591 | 0.28591 | 0.28591 | 0.0 | 2.66 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.001534 | 0.001534 | 0.001534 | 0.0 | 0.01 Other | | 0.6641 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27523 ave 27523 max 27523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27523 Ave neighs/atom = 237.267 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012164 -232.91933 -232.91933 -104.23955 98.369014 18.026147 -429.1138 -232.91933 0 1012200 -232.92366 -232.92366 11.073916 12.372536 9.3281252 11.521088 -232.92366 0 1012300 -232.92397 -232.92397 0.27892434 0.0091413729 -0.034339203 0.86197084 -232.92397 0 1012400 -232.92397 -232.92397 0.62858226 0.22190477 0.9180519 0.74579012 -232.92397 0 1012500 -232.92397 -232.92397 -0.86671059 -0.98314713 -1.3197151 -0.29726958 -232.92397 0 1012600 -232.92397 -232.92397 1.7269691e-05 0.002251779 -0.0070387617 0.0048387918 -232.92397 0 1012700 -232.92397 -232.92397 0.041135665 0.039383089 0.012019324 0.072004582 -232.92397 0 1012776 -232.92397 -232.92397 -0.0014723742 -0.0091599121 0.0041123546 0.00063043483 -232.92397 0 Loop time of 8.73982 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 = -232.919332429 -232.923969717 -232.923969717 Force two-norm initial, final = 0.986711 2.30325e-05 Force max component initial, final = 0.93921 2.00386e-05 Final line search alpha, max atom move = 1 2.00386e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2257 | 7.2257 | 7.2257 | 0.0 | 82.68 Neigh | 0.62286 | 0.62286 | 0.62286 | 0.0 | 7.13 Comm | 0.28328 | 0.28328 | 0.28328 | 0.0 | 3.24 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.021554 | 0.021554 | 0.021554 | 0.0 | 0.25 Other | | 0.5861 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27566 ave 27566 max 27566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27566 Ave neighs/atom = 237.638 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 : 1012776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012776 -233.03171 -233.03171 -118.44885 101.31857 23.621014 -480.28614 -233.03171 0 1012800 -233.03696 -233.03696 -25.991531 -18.846775 -30.828588 -28.299229 -233.03696 0 1012900 -233.0376 -233.0376 -2.2624089 3.266476 -2.1274962 -7.9262064 -233.0376 0 1013000 -233.03765 -233.03765 0.045846495 0.039342948 0.073766588 0.024429949 -233.03765 0 1013100 -233.03765 -233.03765 0.17459108 0.29265558 0.21047038 0.020647281 -233.03765 0 1013200 -233.03765 -233.03765 -0.015608574 0.017761945 -0.033209205 -0.031378461 -233.03765 0 1013300 -233.03765 -233.03765 -0.00018245599 -6.829382e-06 -0.0002077833 -0.0003327553 -233.03765 0 1013400 -233.03765 -233.03765 -5.3127491e-06 -6.3354582e-06 6.5987126e-06 -1.6201502e-05 -233.03765 0 1013416 -233.03765 -233.03765 -1.6523358e-06 -2.4602654e-06 -3.2231918e-06 7.2644965e-07 -233.03765 0 Loop time of 9.39476 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 = -233.03170861 -233.03765055 -233.03765055 Force two-norm initial, final = 1.10092 2.68047e-08 Force max component initial, final = 1.05084 7.04989e-09 Final line search alpha, max atom move = 1 7.04989e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7321 | 7.7321 | 7.7321 | 0.0 | 82.30 Neigh | 0.83817 | 0.83817 | 0.83817 | 0.0 | 8.92 Comm | 0.25155 | 0.25155 | 0.25155 | 0.0 | 2.68 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0012722 | 0.0012722 | 0.0012722 | 0.0 | 0.01 Other | | 0.5714 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27570 ave 27570 max 27570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27570 Ave neighs/atom = 237.672 Neighbor list builds = 149 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 : 1013416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013416 -233.15635 -233.15635 -128.95161 98.948727 34.576579 -520.38012 -233.15635 0 1013500 -233.16331 -233.16331 -10.541139 -7.8177912 -19.934386 -3.8712395 -233.16331 0 1013600 -233.1635 -233.1635 -0.60611587 0.98250287 -1.7707553 -1.0300952 -233.1635 0 1013700 -233.1635 -233.1635 0.67874292 -0.75551802 1.308437 1.4833098 -233.1635 0 1013800 -233.1635 -233.1635 0.39379037 0.39544365 0.26670468 0.51922278 -233.1635 0 1013900 -233.1635 -233.1635 0.014368994 0.034977881 -4.1507137e-05 0.0081706074 -233.1635 0 1013955 -233.1635 -233.1635 -9.4579954e-05 -0.00023965643 -0.00021907622 0.00017499279 -233.1635 0 Loop time of 7.90203 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.156348193 -233.163498685 -233.163498685 Force two-norm initial, final = 1.18943 2.00823e-06 Force max component initial, final = 1.13811 5.23834e-07 Final line search alpha, max atom move = 1 5.23834e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7625 | 6.7625 | 6.7625 | 0.0 | 85.58 Neigh | 0.54163 | 0.54163 | 0.54163 | 0.0 | 6.85 Comm | 0.17546 | 0.17546 | 0.17546 | 0.0 | 2.22 Output | 0.02058 | 0.02058 | 0.02058 | 0.0 | 0.26 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.01 Other | | 0.4008 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27576 ave 27576 max 27576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27576 Ave neighs/atom = 237.724 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013955 -233.28979 -233.28979 -129.44719 96.245938 53.046116 -537.63361 -233.28979 0 1014000 -233.29725 -233.29725 4.2583194 -7.8624492 18.575697 2.0617099 -233.29725 0 1014100 -233.29764 -233.29764 9.9675784 17.372045 4.4895069 8.0411831 -233.29764 0 1014200 -233.29771 -233.29771 1.1520368 2.7319115 -3.3470974 4.0712961 -233.29771 0 1014300 -233.29771 -233.29771 0.0064008998 0.32448833 -0.69645886 0.39117323 -233.29771 0 1014400 -233.29771 -233.29771 0.034774286 -0.39256701 0.50192587 -0.0050360047 -233.29771 0 1014500 -233.29771 -233.29771 -0.014249074 0.079162366 -0.037164304 -0.084745283 -233.29771 0 1014600 -233.29771 -233.29771 0.0050155132 0.024652906 0.012547175 -0.022153542 -233.29771 0 1014690 -233.29771 -233.29771 0.0019371126 0.010441206 -0.01757197 0.012942102 -233.29771 0 Loop time of 10.7106 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.289787237 -233.297710595 -233.297710595 Force two-norm initial, final = 1.2301 5.4896e-05 Force max component initial, final = 1.17536 3.84008e-05 Final line search alpha, max atom move = 1 3.84008e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8586 | 8.8586 | 8.8586 | 0.0 | 82.71 Neigh | 0.83585 | 0.83585 | 0.83585 | 0.0 | 7.80 Comm | 0.31477 | 0.31477 | 0.31477 | 0.0 | 2.94 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.001446 | 0.001446 | 0.001446 | 0.0 | 0.01 Other | | 0.6996 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27564 ave 27564 max 27564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27564 Ave neighs/atom = 237.621 Neighbor list builds = 160 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 : 1014690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014690 -233.4269 -233.4269 -129.92769 78.864238 68.43405 -537.08135 -233.4269 0 1014700 -233.43265 -233.43265 -85.442015 -165.55238 -295.06175 204.28809 -233.43265 0 1014800 -233.43498 -233.43498 -5.1424817 8.7434088 -9.546617 -14.624237 -233.43498 0 1014900 -233.43504 -233.43504 0.49193169 -0.50383907 0.57781747 1.4018167 -233.43504 0 1015000 -233.43504 -233.43504 0.43003336 -0.45815401 1.1505476 0.59770649 -233.43504 0 1015100 -233.43504 -233.43504 0.30252764 0.37941539 0.23975707 0.28841047 -233.43504 0 1015200 -233.43504 -233.43504 -0.024129087 -0.13121798 -0.03444374 0.09327446 -233.43504 0 1015300 -233.43504 -233.43504 -0.020899859 0.044520639 0.022557265 -0.12977748 -233.43504 0 1015400 -233.43504 -233.43504 -0.00025525612 0.013217388 0.0061886138 -0.02017177 -233.43504 0 1015500 -233.43504 -233.43504 -0.0063803328 -0.0040321427 -0.0075554349 -0.0075534208 -233.43504 0 1015600 -233.43504 -233.43504 -0.00032395459 -0.00065134988 -0.00017815014 -0.00014236375 -233.43504 0 1015700 -233.43504 -233.43504 1.0600559e-05 -4.5131521e-05 2.2740982e-05 5.4192214e-05 -233.43504 0 1015800 -233.43504 -233.43504 2.7464593e-08 -1.0882397e-06 5.5548031e-07 6.1515314e-07 -233.43504 0 1015823 -233.43504 -233.43504 6.0000293e-09 6.7941782e-09 6.2360422e-09 4.9698674e-09 -233.43504 0 Loop time of 15.7775 on 1 procs for 1133 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.426898361 -233.435044964 -233.435044964 Force two-norm initial, final = 1.22704 3.12081e-11 Force max component initial, final = 1.17366 1.48382e-11 Final line search alpha, max atom move = 1 1.48382e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.632 | 13.632 | 13.632 | 0.0 | 86.40 Neigh | 0.72666 | 0.72666 | 0.72666 | 0.0 | 4.61 Comm | 0.45058 | 0.45058 | 0.45058 | 0.0 | 2.86 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.022554 | 0.022554 | 0.022554 | 0.0 | 0.14 Other | | 0.9454 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27605 ave 27605 max 27605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27605 Ave neighs/atom = 237.974 Neighbor list builds = 129 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 : 1015823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015823 -233.56115 -233.56115 -125.1046 49.967365 91.015491 -516.29664 -233.56115 0 1015900 -233.56825 -233.56825 -30.494229 -59.508464 -37.708698 5.7344746 -233.56825 0 1016000 -233.56875 -233.56875 -9.3267179 -0.67848289 -20.483817 -6.8178534 -233.56875 0 1016100 -233.56878 -233.56878 -0.94300746 -1.0543146 -1.4628553 -0.31185246 -233.56878 0 1016200 -233.56878 -233.56878 0.11847969 0.45208731 -0.50115247 0.40450423 -233.56878 0 1016300 -233.56878 -233.56878 -0.18286434 0.24115656 -0.44043475 -0.34931483 -233.56878 0 1016400 -233.56878 -233.56878 -0.070804152 -0.56209873 -0.035590284 0.38527656 -233.56878 0 1016500 -233.56878 -233.56878 0.090581923 0.1371804 0.016633566 0.11793181 -233.56878 0 1016600 -233.56878 -233.56878 0.039412705 0.045713655 0.10276971 -0.030245252 -233.56878 0 1016700 -233.56878 -233.56878 0.00052189241 0.00085452841 0.00025209224 0.00045905658 -233.56878 0 1016800 -233.56878 -233.56878 1.7495202e-05 1.1340354e-05 1.8767855e-05 2.2377397e-05 -233.56878 0 1016900 -233.56878 -233.56878 8.9535963e-07 6.3718779e-07 4.1455278e-07 1.6343383e-06 -233.56878 0 1017000 -233.56878 -233.56878 1.3248934e-08 2.5436597e-08 -1.7812365e-09 1.6091442e-08 -233.56878 0 1017100 -233.56878 -233.56878 -3.1257136e-10 -4.6230217e-10 -5.6833592e-10 9.2923992e-11 -233.56878 0 1017141 -233.56878 -233.56878 -1.7417193e-09 -2.4734335e-09 -1.5459331e-09 -1.2057914e-09 -233.56878 0 Loop time of 19.16 on 1 procs for 1318 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.561145036 -233.568783843 -233.568783843 Force two-norm initial, final = 1.18091 7.04821e-12 Force max component initial, final = 1.12779 5.40004e-12 Final line search alpha, max atom move = 1 5.40004e-12 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.092 | 16.092 | 16.092 | 0.0 | 83.99 Neigh | 1.4162 | 1.4162 | 1.4162 | 0.0 | 7.39 Comm | 0.47529 | 0.47529 | 0.47529 | 0.0 | 2.48 Output | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.00 Modify | 0.023186 | 0.023186 | 0.023186 | 0.0 | 0.12 Other | | 1.153 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27614 ave 27614 max 27614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27614 Ave neighs/atom = 238.052 Neighbor list builds = 280 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017141 -233.6846 -233.6846 -113.12717 11.771678 111.07454 -462.22771 -233.6846 0 1017200 -233.69065 -233.69065 21.610342 -5.2854404 26.905153 43.211314 -233.69065 0 1017300 -233.69092 -233.69092 -0.067376264 1.4167272 -2.4062968 0.78744089 -233.69092 0 1017400 -233.69093 -233.69093 0.01365922 -0.42447693 0.033951005 0.43150358 -233.69093 0 1017500 -233.69093 -233.69093 -0.0090490667 -0.0071600677 -0.0096632238 -0.010323908 -233.69093 0 1017600 -233.69093 -233.69093 -0.00026567662 -0.0015481075 0.0022925093 -0.0015414317 -233.69093 0 1017700 -233.69093 -233.69093 -5.2474382e-07 5.1570374e-07 -6.7746341e-07 -1.4124718e-06 -233.69093 0 1017800 -233.69093 -233.69093 -1.4950266e-08 -7.0521234e-08 -1.002606e-07 1.2593103e-07 -233.69093 0 1017900 -233.69093 -233.69093 -9.0651939e-10 4.5919631e-10 -2.5064928e-09 -6.7226169e-10 -233.69093 0 1017988 -233.69093 -233.69093 2.9804301e-09 3.1821719e-09 1.5528071e-09 4.2063112e-09 -233.69093 0 Loop time of 11.9965 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 = -233.684598953 -233.690927955 -233.690927955 Force two-norm initial, final = 1.06639 1.21811e-11 Force max component initial, final = 1.00931 9.18683e-12 Final line search alpha, max atom move = 1 9.18683e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.467 | 10.467 | 10.467 | 0.0 | 87.25 Neigh | 0.68287 | 0.68287 | 0.68287 | 0.0 | 5.69 Comm | 0.27748 | 0.27748 | 0.27748 | 0.0 | 2.31 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0017636 | 0.0017636 | 0.0017636 | 0.0 | 0.01 Other | | 0.5667 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27611 ave 27611 max 27611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27611 Ave neighs/atom = 238.026 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017988 -233.78873 -233.78873 -97.194591 -39.346238 132.72251 -384.96005 -233.78873 0 1018000 -233.79228 -233.79228 -5.3511114 -38.012819 26.185772 -4.2262871 -233.79228 0 1018100 -233.79318 -233.79318 -1.8478297 -5.1056094 0.93066438 -1.3685441 -233.79318 0 1018200 -233.79318 -233.79318 -0.64578033 -0.47350284 -0.21193876 -1.2518994 -233.79318 0 1018300 -233.79319 -233.79319 -0.41706591 -0.626066 -0.4907815 -0.13435021 -233.79319 0 1018400 -233.79319 -233.79319 0.076885301 0.16174082 -0.036794915 0.10570999 -233.79319 0 1018500 -233.79319 -233.79319 -0.011639918 -0.068182502 0.031719162 0.0015435851 -233.79319 0 1018600 -233.79319 -233.79319 0.011120489 0.019341955 0.01379512 0.00022439218 -233.79319 0 1018700 -233.79319 -233.79319 0.00047333037 0.0027252933 -0.0028073326 0.0015020304 -233.79319 0 1018800 -233.79319 -233.79319 0.00017018989 0.00020267521 0.00013815764 0.00016973683 -233.79319 0 1018900 -233.79319 -233.79319 1.1422225e-08 3.8468435e-08 3.0695969e-08 -3.489773e-08 -233.79319 0 1019000 -233.79319 -233.79319 -2.5350723e-09 -8.121461e-09 5.6770388e-09 -5.1607947e-09 -233.79319 0 1019031 -233.79319 -233.79319 -1.5392232e-08 -1.6214694e-09 -1.0820995e-08 -3.3734232e-08 -233.79319 0 Loop time of 14.4664 on 1 procs for 1043 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 = -233.788733205 -233.793190095 -233.793190095 Force two-norm initial, final = 0.916005 7.83343e-11 Force max component initial, final = 0.840326 7.36528e-11 Final line search alpha, max atom move = 1 7.36528e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.578 | 12.578 | 12.578 | 0.0 | 86.95 Neigh | 0.49729 | 0.49729 | 0.49729 | 0.0 | 3.44 Comm | 0.36359 | 0.36359 | 0.36359 | 0.0 | 2.51 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.034723 | 0.034723 | 0.034723 | 0.0 | 0.24 Other | | 0.992 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27615 ave 27615 max 27615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27615 Ave neighs/atom = 238.06 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019031 -233.86625 -233.86625 -75.081427 -95.307169 155.33292 -285.27003 -233.86625 0 1019100 -233.86867 -233.86867 11.631401 2.1433516 39.930612 -7.1797602 -233.86867 0 1019200 -233.86875 -233.86875 -0.76244456 2.9706783 -0.79590968 -4.4621023 -233.86875 0 1019300 -233.86875 -233.86875 0.063410568 0.073155653 -0.017088621 0.13416467 -233.86875 0 1019400 -233.86876 -233.86876 0.031823005 0.018545177 -0.0140023 0.090926136 -233.86876 0 1019500 -233.86876 -233.86876 0.0080980985 0.0117353 -0.0011804765 0.013739472 -233.86876 0 1019600 -233.86876 -233.86876 4.6415676e-05 6.7575888e-06 8.8143761e-06 0.00012367506 -233.86876 0 1019700 -233.86876 -233.86876 4.7373501e-06 -2.7084407e-05 1.9824513e-05 2.1471944e-05 -233.86876 0 1019800 -233.86876 -233.86876 6.4258316e-08 -6.1043491e-07 -9.0186093e-07 1.7050708e-06 -233.86876 0 1019821 -233.86876 -233.86876 -1.4411778e-09 -1.1012792e-09 -2.626627e-09 -5.956271e-10 -233.86876 0 Loop time of 11.1107 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.866246464 -233.868755188 -233.868755188 Force two-norm initial, final = 0.754232 7.81813e-12 Force max component initial, final = 0.622556 5.72962e-12 Final line search alpha, max atom move = 1 5.72962e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.512 | 9.512 | 9.512 | 0.0 | 85.61 Neigh | 0.54738 | 0.54738 | 0.54738 | 0.0 | 4.93 Comm | 0.2604 | 0.2604 | 0.2604 | 0.0 | 2.34 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.017936 | 0.017936 | 0.017936 | 0.0 | 0.16 Other | | 0.7726 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27637 ave 27637 max 27637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27637 Ave neighs/atom = 238.25 Neighbor list builds = 110 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 : 1019821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019821 -233.91285 -233.91285 -45.822018 -142.63359 175.52999 -170.36246 -233.91285 0 1019900 -233.91382 -233.91382 -0.85470337 2.4776899 -1.0662857 -3.9755143 -233.91382 0 1020000 -233.91384 -233.91384 -0.44154042 0.21387773 -0.99632798 -0.542171 -233.91384 0 1020100 -233.91384 -233.91384 -0.41250613 0.13638262 -0.75233754 -0.62156346 -233.91384 0 1020200 -233.91384 -233.91384 0.052537939 0.068593712 0.03824976 0.050770344 -233.91384 0 1020300 -233.91384 -233.91384 0.12366308 0.077432938 0.12162061 0.17193569 -233.91384 0 1020400 -233.91384 -233.91384 -0.00027942421 -0.002455969 0.00083926261 0.00077843376 -233.91384 0 1020405 -233.91384 -233.91384 0.0011954811 0.0041555685 -0.00023458185 -0.00033454344 -233.91384 0 Loop time of 8.30799 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 = -233.912850569 -233.913844906 -233.913844906 Force two-norm initial, final = 0.624701 1.22164e-05 Force max component initial, final = 0.382994 9.06821e-06 Final line search alpha, max atom move = 1 9.06821e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2461 | 7.2461 | 7.2461 | 0.0 | 87.22 Neigh | 0.46575 | 0.46575 | 0.46575 | 0.0 | 5.61 Comm | 0.13861 | 0.13861 | 0.13861 | 0.0 | 1.67 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.021513 | 0.021513 | 0.021513 | 0.0 | 0.26 Other | | 0.4357 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27653 ave 27653 max 27653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27653 Ave neighs/atom = 238.388 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 : 1020405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020405 -233.92853 -233.92853 -14.637814 -176.7616 188.53066 -55.682502 -233.92853 0 1020500 -233.92878 -233.92878 1.4961929 1.1100536 3.4800553 -0.10153021 -233.92878 0 1020600 -233.92878 -233.92878 0.014925746 0.059706291 0.63785679 -0.65278584 -233.92878 0 1020700 -233.92878 -233.92878 0.40116895 0.22448988 0.37599613 0.60302084 -233.92878 0 1020800 -233.92878 -233.92878 -0.062300392 -0.076342242 -0.05633451 -0.054224426 -233.92878 0 1020900 -233.92878 -233.92878 0.00017661625 -0.00040358792 -0.0021119843 0.0030454209 -233.92878 0 1021000 -233.92878 -233.92878 0.0002025346 0.00027530687 -2.2621028e-05 0.00035491797 -233.92878 0 1021066 -233.92878 -233.92878 6.2293953e-05 0.00080600221 -0.00056950551 -4.9614846e-05 -233.92878 0 Loop time of 8.92951 on 1 procs for 661 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.92852777 -233.928779142 -233.928779142 Force two-norm initial, final = 0.577776 2.15764e-06 Force max component initial, final = 0.411316 1.75893e-06 Final line search alpha, max atom move = 1 1.75893e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.867 | 7.867 | 7.867 | 0.0 | 88.10 Neigh | 0.1662 | 0.1662 | 0.1662 | 0.0 | 1.86 Comm | 0.21575 | 0.21575 | 0.21575 | 0.0 | 2.42 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.02 Other | | 0.679 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27682 ave 27682 max 27682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27682 Ave neighs/atom = 238.638 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 : 1021066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021066 -233.91772 -233.91772 11.129205 -200.21022 191.98368 41.614152 -233.91772 0 1021100 -233.91793 -233.91793 0.1587732 3.6539812 0.95643871 -4.1341003 -233.91793 0 1021200 -233.91794 -233.91794 0.22972766 0.40427929 -0.029690227 0.31459392 -233.91794 0 1021300 -233.91794 -233.91794 0.15243836 0.053465893 0.29519526 0.10865393 -233.91794 0 1021400 -233.91794 -233.91794 0.09960678 0.22514998 0.002893198 0.070777164 -233.91794 0 1021500 -233.91794 -233.91794 -0.00081227823 -0.016416158 -0.019367216 0.03334654 -233.91794 0 1021600 -233.91794 -233.91794 4.9842353e-07 0.00029472803 -0.00011155909 -0.00018167367 -233.91794 0 1021700 -233.91794 -233.91794 9.0488123e-06 7.3049361e-06 1.039059e-05 9.4509107e-06 -233.91794 0 1021800 -233.91794 -233.91794 -8.641664e-08 3.4038213e-08 -1.9813782e-07 -9.5150311e-08 -233.91794 0 1021900 -233.91794 -233.91794 -2.1042564e-09 1.3432727e-09 -4.6619916e-09 -2.9940504e-09 -233.91794 0 1021905 -233.91794 -233.91794 7.1208496e-09 5.8813386e-09 8.9099629e-09 6.5712473e-09 -233.91794 0 Loop time of 11.3029 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.917719686 -233.917936513 -233.917936513 Force two-norm initial, final = 0.612471 2.7397e-11 Force max component initial, final = 0.436782 1.94321e-11 Final line search alpha, max atom move = 1 1.94321e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.196 | 10.196 | 10.196 | 0.0 | 90.21 Neigh | 0.1395 | 0.1395 | 0.1395 | 0.0 | 1.23 Comm | 0.26169 | 0.26169 | 0.26169 | 0.0 | 2.32 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0017092 | 0.0017092 | 0.0017092 | 0.0 | 0.02 Other | | 0.7038 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27666 ave 27666 max 27666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27666 Ave neighs/atom = 238.5 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 : 1021905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021905 -233.8878 -233.8878 30.400792 -207.52809 185.34052 113.38995 -233.8878 0 1022000 -233.88832 -233.88832 1.3694556 1.8579923 0.71039754 1.539977 -233.88832 0 1022100 -233.88832 -233.88832 -0.23545014 0.55130082 -0.37208135 -0.88556989 -233.88832 0 1022200 -233.88832 -233.88832 -0.61642863 -0.43744118 -0.46425372 -0.947591 -233.88832 0 1022300 -233.88832 -233.88832 -0.2382744 -0.080713865 -0.4047715 -0.22933784 -233.88832 0 1022400 -233.88832 -233.88832 0.0014175146 0.0023559711 0.00069271596 0.0012038569 -233.88832 0 1022500 -233.88832 -233.88832 -0.00020187654 -8.5843351e-05 -0.00035145299 -0.00016833328 -233.88832 0 1022600 -233.88832 -233.88832 -4.8768377e-09 -1.6385628e-07 1.6666198e-08 1.3255957e-07 -233.88832 0 1022700 -233.88832 -233.88832 1.1304952e-08 3.1401656e-08 -1.0986121e-09 3.611812e-09 -233.88832 0 1022800 -233.88832 -233.88832 8.178318e-10 -1.7936783e-09 1.4959758e-09 2.7511979e-09 -233.88832 0 1022824 -233.88832 -233.88832 1.4054237e-09 -1.2806955e-09 2.7538277e-09 2.743139e-09 -233.88832 0 Loop time of 12.5001 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 = -233.887797729 -233.888319923 -233.888319923 Force two-norm initial, final = 0.658398 9.03966e-12 Force max component initial, final = 0.452758 6.00652e-12 Final line search alpha, max atom move = 1 6.00652e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.896 | 10.896 | 10.896 | 0.0 | 87.17 Neigh | 0.29755 | 0.29755 | 0.29755 | 0.0 | 2.38 Comm | 0.34087 | 0.34087 | 0.34087 | 0.0 | 2.73 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.022295 | 0.022295 | 0.022295 | 0.0 | 0.18 Other | | 0.9432 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27387 ave 27387 max 27387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27387 Ave neighs/atom = 236.095 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 : 1022824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022824 -233.84707 -233.84707 39.263759 -205.00068 169.03918 153.75278 -233.84707 0 1022900 -233.84787 -233.84787 -0.3972086 0.024871543 -5.3293877 4.1128903 -233.84787 0 1023000 -233.84787 -233.84787 0.5309274 -0.61240195 1.1241633 1.0810208 -233.84787 0 1023100 -233.84788 -233.84788 0.27704065 -0.37574933 0.16376267 1.0431086 -233.84788 0 1023200 -233.84788 -233.84788 -0.27360889 -0.24483062 -0.47427511 -0.10172095 -233.84788 0 1023300 -233.84788 -233.84788 -0.056737909 -0.1971798 -0.0024640426 0.029430118 -233.84788 0 1023400 -233.84788 -233.84788 -0.11965749 -0.1378098 -0.095246155 -0.1259165 -233.84788 0 1023500 -233.84788 -233.84788 -0.027939304 -0.11074785 0.0044842469 0.022445686 -233.84788 0 1023579 -233.84788 -233.84788 6.6354546e-05 -0.0042832741 -0.0094700427 0.013952381 -233.84788 0 Loop time of 10.4464 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.847073111 -233.847876956 -233.847876956 Force two-norm initial, final = 0.674933 3.85192e-05 Force max component initial, final = 0.447275 3.04391e-05 Final line search alpha, max atom move = 1 3.04391e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2822 | 9.2822 | 9.2822 | 0.0 | 88.85 Neigh | 0.28788 | 0.28788 | 0.28788 | 0.0 | 2.76 Comm | 0.22406 | 0.22406 | 0.22406 | 0.0 | 2.14 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.021935 | 0.021935 | 0.021935 | 0.0 | 0.21 Other | | 0.6301 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27812 ave 27812 max 27812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27812 Ave neighs/atom = 239.759 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023579 -233.80339 -233.80339 42.743877 -186.96903 148.01637 167.1843 -233.80339 0 1023600 -233.80417 -233.80417 8.6441387 24.178044 -18.116283 19.870656 -233.80417 0 1023700 -233.80428 -233.80428 0.34247949 -0.69855047 1.9373613 -0.21137235 -233.80428 0 1023800 -233.80428 -233.80428 -0.16547516 -0.43938264 -0.17532105 0.1182782 -233.80428 0 1023900 -233.80428 -233.80428 -0.0023099117 -0.00057416412 -0.0023493186 -0.0040062525 -233.80428 0 1024000 -233.80428 -233.80428 1.4570599e-06 1.3943175e-06 2.0888244e-06 8.8803774e-07 -233.80428 0 1024058 -233.80428 -233.80428 6.2281881e-08 5.4566986e-08 5.6396659e-08 7.5882e-08 -233.80428 0 Loop time of 6.76433 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 = -233.803392228 -233.804284173 -233.804284173 Force two-norm initial, final = 0.641817 3.05543e-10 Force max component initial, final = 0.407971 1.65562e-10 Final line search alpha, max atom move = 1 1.65562e-10 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8948 | 5.8948 | 5.8948 | 0.0 | 87.14 Neigh | 0.36567 | 0.36567 | 0.36567 | 0.0 | 5.41 Comm | 0.17262 | 0.17262 | 0.17262 | 0.0 | 2.55 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.01 Other | | 0.3302 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27814 ave 27814 max 27814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27814 Ave neighs/atom = 239.776 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024058 -233.76304 -233.76304 39.621392 -155.87064 122.48242 152.2524 -233.76304 0 1024100 -233.76373 -233.76373 2.3991456 2.9047717 6.9511619 -2.6584967 -233.76373 0 1024200 -233.76377 -233.76377 -0.98555167 -2.1537035 0.51517866 -1.3181302 -233.76377 0 1024300 -233.76377 -233.76377 0.067899258 0.062184925 0.025945353 0.11556749 -233.76377 0 1024400 -233.76377 -233.76377 0.025723404 0.041950811 0.073548998 -0.038329597 -233.76377 0 1024409 -233.76377 -233.76377 -0.0081307488 -0.01528982 -0.012133199 0.0030307725 -233.76377 0 Loop time of 5.24088 on 1 procs for 351 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.76303547 -233.763774792 -233.763774792 Force two-norm initial, final = 0.551882 4.69862e-05 Force max component initial, final = 0.340149 3.33775e-05 Final line search alpha, max atom move = 1 3.33775e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2153 | 4.2153 | 4.2153 | 0.0 | 80.43 Neigh | 0.59495 | 0.59495 | 0.59495 | 0.0 | 11.35 Comm | 0.082302 | 0.082302 | 0.082302 | 0.0 | 1.57 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.017049 | 0.017049 | 0.017049 | 0.0 | 0.33 Other | | 0.3311 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27849 ave 27849 max 27849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27849 Ave neighs/atom = 240.078 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 : 1024409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024409 -233.73041 -233.73041 36.051553 -112.2356 90.348759 130.0415 -233.73041 0 1024500 -233.73091 -233.73091 -3.7811378 -2.2195487 -4.1581949 -4.9656697 -233.73091 0 1024600 -233.73091 -233.73091 -0.022694847 0.41494496 0.13826704 -0.62129654 -233.73091 0 1024700 -233.73091 -233.73091 0.21428824 0.23572929 0.29903256 0.10810286 -233.73091 0 1024800 -233.73091 -233.73091 0.20639868 0.72431722 -0.048498074 -0.056623117 -233.73091 0 1024900 -233.73091 -233.73091 0.076075417 0.048523681 0.069581528 0.11012104 -233.73091 0 1025000 -233.73091 -233.73091 0.089770718 0.24370942 0.079293783 -0.053691054 -233.73091 0 1025100 -233.73091 -233.73091 0.12401513 0.12799933 0.19219576 0.0518503 -233.73091 0 1025200 -233.73091 -233.73091 -0.000256375 -0.00022597029 8.1819302e-05 -0.00062497401 -233.73091 0 1025300 -233.73091 -233.73091 4.4641741e-07 6.6706611e-08 1.59754e-06 -3.2499433e-07 -233.73091 0 1025400 -233.73091 -233.73091 -8.0566029e-09 -2.1178858e-08 3.9378376e-08 -4.2369327e-08 -233.73091 0 1025500 -233.73091 -233.73091 1.553104e-09 2.6655972e-09 1.9085077e-10 1.802864e-09 -233.73091 0 1025536 -233.73091 -233.73091 1.0799631e-10 -1.3596017e-09 -4.0006548e-10 2.0836561e-09 -233.73091 0 Loop time of 15.2539 on 1 procs for 1127 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.730412711 -233.730910794 -233.730910794 Force two-norm initial, final = 0.429133 6.50174e-12 Force max component initial, final = 0.28381 4.54725e-12 Final line search alpha, max atom move = 1 4.54725e-12 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.6 | 13.6 | 13.6 | 0.0 | 89.16 Neigh | 0.23418 | 0.23418 | 0.23418 | 0.0 | 1.54 Comm | 0.33171 | 0.33171 | 0.33171 | 0.0 | 2.17 Output | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.00 Modify | 0.0022478 | 0.0022478 | 0.0022478 | 0.0 | 0.01 Other | | 1.085 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27837 ave 27837 max 27837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27837 Ave neighs/atom = 239.974 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 : 1025536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025536 -233.7086 -233.7086 20.559183 -74.569667 55.689282 80.557935 -233.7086 0 1025600 -233.7088 -233.7088 0.026998718 -1.5421805 0.56896495 1.0542117 -233.7088 0 1025700 -233.70881 -233.70881 0.075307135 -0.32675958 0.15153256 0.40114843 -233.70881 0 1025800 -233.70881 -233.70881 0.0030302184 -0.0038543659 0.012135374 0.00080964766 -233.70881 0 1025900 -233.70881 -233.70881 -0.00011755345 0.0018881907 -0.0015348995 -0.00070595151 -233.70881 0 1025922 -233.70881 -233.70881 0.010480553 0.019816611 -0.0010098462 0.012634895 -233.70881 0 Loop time of 5.20882 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.708596282 -233.708808642 -233.708808642 Force two-norm initial, final = 0.272558 5.162e-05 Force max component initial, final = 0.17583 4.32596e-05 Final line search alpha, max atom move = 1 4.32596e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6776 | 4.6776 | 4.6776 | 0.0 | 89.80 Neigh | 0.091728 | 0.091728 | 0.091728 | 0.0 | 1.76 Comm | 0.057835 | 0.057835 | 0.057835 | 0.0 | 1.11 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.01 Other | | 0.3807 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27859 ave 27859 max 27859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27859 Ave neighs/atom = 240.164 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 : 1025922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025922 -233.6993 -233.6993 9.19609 -31.601916 22.679832 36.510354 -233.6993 0 1026000 -233.69935 -233.69935 -0.30174432 -0.24949881 0.24032369 -0.89605784 -233.69935 0 1026100 -233.69935 -233.69935 -0.27540929 -0.44238368 -0.44733084 0.063486632 -233.69935 0 1026200 -233.69935 -233.69935 -0.14413834 0.082465227 -0.45764715 -0.057233099 -233.69935 0 1026300 -233.69935 -233.69935 -0.086743564 -0.032158661 -0.090345651 -0.13772638 -233.69935 0 1026400 -233.69935 -233.69935 0.034137857 0.045485387 0.021759286 0.035168896 -233.69935 0 1026436 -233.69935 -233.69935 0.0065667099 0.010546424 0.0010147171 0.0081389884 -233.69935 0 Loop time of 6.97871 on 1 procs for 514 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 = -233.699302876 -233.699348038 -233.699348038 Force two-norm initial, final = 0.1183 2.98074e-05 Force max component initial, final = 0.0796935 2.30219e-05 Final line search alpha, max atom move = 1 2.30219e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1337 | 6.1337 | 6.1337 | 0.0 | 87.89 Neigh | 0.18216 | 0.18216 | 0.18216 | 0.0 | 2.61 Comm | 0.15111 | 0.15111 | 0.15111 | 0.0 | 2.17 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.01 Other | | 0.5105 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 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 : 1026436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026436 -233.70365 -233.70365 -0.072639836 21.173784 -9.347187 -12.044516 -233.70365 0 1026500 -233.70366 -233.70366 -0.17131272 0.19812475 -0.6178504 -0.094212504 -233.70366 0 1026600 -233.70366 -233.70366 -0.071246673 0.20369642 -0.18446612 -0.23297032 -233.70366 0 1026700 -233.70366 -233.70366 0.0059897206 0.045703306 0.058859616 -0.086593761 -233.70366 0 1026800 -233.70366 -233.70366 0.020961654 0.00063121931 -0.025968299 0.088222042 -233.70366 0 1026900 -233.70366 -233.70366 -0.00044282668 -0.0025367845 -0.00089115654 0.002099461 -233.70366 0 1026940 -233.70366 -233.70366 -0.00025691873 0.00036327444 -0.001368321 0.00023429037 -233.70366 0 Loop time of 6.71456 on 1 procs for 504 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.703646308 -233.703657033 -233.703657033 Force two-norm initial, final = 0.0579306 5.86012e-06 Force max component initial, final = 0.0462184 2.98684e-06 Final line search alpha, max atom move = 1 2.98684e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9768 | 5.9768 | 5.9768 | 0.0 | 89.01 Neigh | 0.040197 | 0.040197 | 0.040197 | 0.0 | 0.60 Comm | 0.16196 | 0.16196 | 0.16196 | 0.0 | 2.41 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.02 Other | | 0.5344 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27879 ave 27879 max 27879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27879 Ave neighs/atom = 240.336 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 : 1026940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026940 -233.72115 -233.72115 -14.68018 60.703179 -41.94875 -62.794969 -233.72115 0 1027000 -233.72128 -233.72128 0.76107699 0.59368423 0.60192635 1.0876204 -233.72128 0 1027100 -233.72129 -233.72129 0.14718524 -0.31918534 0.56703226 0.1937088 -233.72129 0 1027200 -233.72129 -233.72129 0.1177839 0.59882507 -0.24799862 0.0025252346 -233.72129 0 1027300 -233.72129 -233.72129 0.31391771 -1.08611 0.82824463 1.1996185 -233.72129 0 1027400 -233.72129 -233.72129 -0.064253523 -0.20566734 -0.018931598 0.031838374 -233.72129 0 1027500 -233.72129 -233.72129 -0.00016281917 0.0070109042 0.0010374338 -0.0085367955 -233.72129 0 1027600 -233.72129 -233.72129 8.642974e-05 -9.6280399e-05 4.1292928e-05 0.00031427669 -233.72129 0 1027700 -233.72129 -233.72129 -4.8240593e-08 -6.2976987e-08 4.518886e-07 -5.3363339e-07 -233.72129 0 1027758 -233.72129 -233.72129 -1.6635202e-07 -1.9164341e-07 -4.2411356e-07 1.167009e-07 -233.72129 0 Loop time of 11.0421 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 = -233.721153996 -233.721285843 -233.721285843 Force two-norm initial, final = 0.214432 1.06051e-09 Force max component initial, final = 0.13707 9.25776e-10 Final line search alpha, max atom move = 1 9.25776e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.602 | 9.602 | 9.602 | 0.0 | 86.96 Neigh | 0.15446 | 0.15446 | 0.15446 | 0.0 | 1.40 Comm | 0.33913 | 0.33913 | 0.33913 | 0.0 | 3.07 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.001684 | 0.001684 | 0.001684 | 0.0 | 0.02 Other | | 0.9445 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 1027758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027758 -233.75024 -233.75024 -29.883699 94.130339 -73.528694 -110.25274 -233.75024 0 1027800 -233.75058 -233.75058 0.97102872 -1.7375742 3.7471606 0.90349978 -233.75058 0 1027900 -233.75061 -233.75061 -0.27458006 -1.0749797 4.5615234 -4.3102839 -233.75061 0 1028000 -233.75061 -233.75061 -0.43434909 -0.25816401 -0.037701278 -1.007182 -233.75061 0 1028100 -233.75061 -233.75061 0.31073989 0.33760057 0.18649392 0.40812517 -233.75061 0 1028200 -233.75061 -233.75061 -0.072585825 -0.17269072 0.09421069 -0.13927744 -233.75061 0 1028300 -233.75061 -233.75061 -0.011687675 0.046836027 -0.009081364 -0.072817689 -233.75061 0 1028400 -233.75061 -233.75061 -0.0065640059 -0.0024333101 0.0025052268 -0.019763935 -233.75061 0 1028500 -233.75061 -233.75061 -4.5226115e-05 -0.00034387067 -0.0017699667 0.001978159 -233.75061 0 1028600 -233.75061 -233.75061 -1.9028337e-07 -1.4645756e-07 -1.5015859e-07 -2.7423397e-07 -233.75061 0 1028700 -233.75061 -233.75061 5.8718242e-09 2.7290038e-08 1.789656e-08 -2.7571126e-08 -233.75061 0 1028723 -233.75061 -233.75061 -1.6990343e-08 -1.6023079e-08 -2.4282533e-08 -1.0665419e-08 -233.75061 0 Loop time of 13.2442 on 1 procs for 965 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.750238787 -233.750610913 -233.750610913 Force two-norm initial, final = 0.359633 6.81959e-11 Force max component initial, final = 0.240652 5.30032e-11 Final line search alpha, max atom move = 1 5.30032e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.551 | 11.551 | 11.551 | 0.0 | 87.22 Neigh | 0.4974 | 0.4974 | 0.4974 | 0.0 | 3.76 Comm | 0.30876 | 0.30876 | 0.30876 | 0.0 | 2.33 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0019214 | 0.0019214 | 0.0019214 | 0.0 | 0.01 Other | | 0.8848 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27903 ave 27903 max 27903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27903 Ave neighs/atom = 240.543 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 : 1028723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028723 -233.78817 -233.78817 -38.489373 131.15551 -103.3461 -143.27753 -233.78817 0 1028800 -233.7888 -233.7888 0.34069759 0.6270243 0.29211713 0.10295133 -233.7888 0 1028900 -233.78881 -233.78881 -0.033731436 0.34703067 0.25386817 -0.70209315 -233.78881 0 1029000 -233.78881 -233.78881 -0.22696346 -0.3486502 0.045837853 -0.37807803 -233.78881 0 1029100 -233.78881 -233.78881 -0.31468189 -0.22526244 -0.51815071 -0.20063251 -233.78881 0 1029200 -233.78881 -233.78881 -0.010021276 -0.0059570908 -0.022942295 -0.0011644437 -233.78881 0 1029300 -233.78881 -233.78881 -0.00046562499 -0.00054943197 -0.00051973716 -0.00032770583 -233.78881 0 1029400 -233.78881 -233.78881 0.00057632988 0.00015281588 0.00071054541 0.00086562835 -233.78881 0 1029500 -233.78881 -233.78881 1.9076648e-09 -1.1334123e-07 1.16664e-07 2.400222e-09 -233.78881 0 1029600 -233.78881 -233.78881 -1.1546055e-08 2.990531e-09 -4.4556321e-08 6.927624e-09 -233.78881 0 1029633 -233.78881 -233.78881 5.5826895e-10 1.8187962e-10 4.0351741e-10 1.0894098e-09 -233.78881 0 Loop time of 12.429 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.78816594 -233.788807415 -233.788807415 Force two-norm initial, final = 0.486257 3.1101e-12 Force max component initial, final = 0.312713 2.37787e-12 Final line search alpha, max atom move = 1 2.37787e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.15 | 11.15 | 11.15 | 0.0 | 89.71 Neigh | 0.3507 | 0.3507 | 0.3507 | 0.0 | 2.82 Comm | 0.26456 | 0.26456 | 0.26456 | 0.0 | 2.13 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.0018208 | 0.0018208 | 0.0018208 | 0.0 | 0.01 Other | | 0.6612 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 1029633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029633 -233.83102 -233.83102 -43.815784 162.86383 -131.69186 -162.61932 -233.83102 0 1029700 -233.83182 -233.83182 -2.003034 -9.2817226 -0.055472777 3.3280934 -233.83182 0 1029800 -233.83185 -233.83185 -0.99621452 0.45205261 -1.3617373 -2.0789589 -233.83185 0 1029900 -233.83186 -233.83186 -0.26703936 -0.32928653 -0.021585884 -0.45024565 -233.83186 0 1030000 -233.83186 -233.83186 0.001742758 4.7525088e-06 -0.011705482 0.016929003 -233.83186 0 1030100 -233.83186 -233.83186 -0.0056807359 -0.0072403019 -0.004234533 -0.0055673729 -233.83186 0 1030200 -233.83186 -233.83186 -0.00060693322 -9.074052e-07 -0.0010259253 -0.00079396695 -233.83186 0 1030204 -233.83186 -233.83186 0.00047813882 0.00054083914 0.00053958366 0.00035399364 -233.83186 0 Loop time of 8.11571 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.831016099 -233.83185582 -233.83185582 Force two-norm initial, final = 0.585039 1.92455e-06 Force max component initial, final = 0.355426 1.17986e-06 Final line search alpha, max atom move = 1 1.17986e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8156 | 6.8156 | 6.8156 | 0.0 | 83.98 Neigh | 0.52568 | 0.52568 | 0.52568 | 0.0 | 6.48 Comm | 0.33449 | 0.33449 | 0.33449 | 0.0 | 4.12 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.02156 | 0.02156 | 0.02156 | 0.0 | 0.27 Other | | 0.4181 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27907 ave 27907 max 27907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27907 Ave neighs/atom = 240.578 Neighbor list builds = 101 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 : 1030204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030204 -233.87336 -233.87336 -45.376162 191.41829 -159.4262 -168.12057 -233.87336 0 1030300 -233.87423 -233.87423 -1.5387905 -2.5080238 1.1279161 -3.2362637 -233.87423 0 1030400 -233.87424 -233.87424 0.84346487 1.1135239 -1.7912438 3.2081145 -233.87424 0 1030500 -233.87424 -233.87424 -0.48678959 -0.47165499 -0.5417992 -0.44691457 -233.87424 0 1030600 -233.87424 -233.87424 0.024673921 -0.040016331 0.027447383 0.086590712 -233.87424 0 1030700 -233.87424 -233.87424 -0.00034319325 -0.0011425258 0.0019544158 -0.0018414698 -233.87424 0 1030800 -233.87424 -233.87424 0.0011582838 0.0036033562 0.0016764011 -0.0018049059 -233.87424 0 1030900 -233.87424 -233.87424 -8.0493906e-07 -6.8775417e-06 -1.7038508e-06 6.1665753e-06 -233.87424 0 1031000 -233.87424 -233.87424 6.9230938e-09 -3.8337962e-08 -1.1150576e-08 7.0257819e-08 -233.87424 0 1031100 -233.87424 -233.87424 5.3377065e-10 -3.687393e-09 7.8712439e-09 -2.582539e-09 -233.87424 0 1031179 -233.87424 -233.87424 -3.0488566e-10 1.340843e-09 -1.0339274e-09 -1.2215726e-09 -233.87424 0 Loop time of 13.253 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.873358563 -233.874242899 -233.874242899 Force two-norm initial, final = 0.66131 5.51964e-12 Force max component initial, final = 0.417696 2.92458e-12 Final line search alpha, max atom move = 1 2.92458e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.959 | 11.959 | 11.959 | 0.0 | 90.24 Neigh | 0.3538 | 0.3538 | 0.3538 | 0.0 | 2.67 Comm | 0.21427 | 0.21427 | 0.21427 | 0.0 | 1.62 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.022291 | 0.022291 | 0.022291 | 0.0 | 0.17 Other | | 0.7031 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 1031179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031179 -233.90844 -233.90844 -42.123375 198.11471 -178.79387 -145.69097 -233.90844 0 1031200 -233.90904 -233.90904 5.2098814 38.11455 -12.701389 -9.7835172 -233.90904 0 1031300 -233.90912 -233.90912 4.9376443 9.2166321 2.9299142 2.6663868 -233.90912 0 1031400 -233.90913 -233.90913 -0.25966319 -0.98089264 0.34885184 -0.14694875 -233.90913 0 1031500 -233.90913 -233.90913 -0.23948268 0.047726573 -0.22678507 -0.53938955 -233.90913 0 1031600 -233.90913 -233.90913 -0.051562176 -0.16509536 -0.20092932 0.21133814 -233.90913 0 1031700 -233.90913 -233.90913 -0.011287222 -0.034787245 -0.0015511678 0.0024767474 -233.90913 0 1031800 -233.90913 -233.90913 -0.0037306348 0.009908374 -0.020980794 -0.00011948417 -233.90913 0 1031900 -233.90913 -233.90913 -0.011893793 -0.012196452 -0.0087973041 -0.014687623 -233.90913 0 1031957 -233.90913 -233.90913 -0.00055771839 0.011195316 -0.010304656 -0.0025638145 -233.90913 0 Loop time of 10.7317 on 1 procs for 778 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 = -233.908440996 -233.909127088 -233.909127088 Force two-norm initial, final = 0.667166 3.37651e-05 Force max component initial, final = 0.432261 2.44155e-05 Final line search alpha, max atom move = 1 2.44155e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4887 | 9.4887 | 9.4887 | 0.0 | 88.42 Neigh | 0.42486 | 0.42486 | 0.42486 | 0.0 | 3.96 Comm | 0.099293 | 0.099293 | 0.099293 | 0.0 | 0.93 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0015571 | 0.0015571 | 0.0015571 | 0.0 | 0.01 Other | | 0.717 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27768 ave 27768 max 27768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27768 Ave neighs/atom = 239.379 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031957 -233.92813 -233.92813 -21.534647 201.24222 -188.75062 -77.095536 -233.92813 0 1032000 -233.92844 -233.92844 -3.1671839 -6.5154322 -2.2422292 -0.74389032 -233.92844 0 1032100 -233.92845 -233.92845 -0.07880334 0.37718127 -0.25280084 -0.36079045 -233.92845 0 1032200 -233.92846 -233.92846 -0.45416421 -0.032013003 0.18008638 -1.510566 -233.92846 0 1032300 -233.92846 -233.92846 0.011601865 0.20767166 0.088747579 -0.26161364 -233.92846 0 1032400 -233.92846 -233.92846 -0.089703689 -0.087326109 -0.086683942 -0.095101016 -233.92846 0 1032500 -233.92846 -233.92846 -0.0010999864 -0.012085119 0.015526844 -0.006741684 -233.92846 0 1032600 -233.92846 -233.92846 -0.0017909475 -0.00048672744 -0.0029489851 -0.0019371301 -233.92846 0 1032700 -233.92846 -233.92846 5.4914509e-07 1.2620161e-05 -1.1302412e-05 3.296868e-07 -233.92846 0 1032800 -233.92846 -233.92846 -1.2287103e-07 -1.8357499e-07 -1.731881e-07 -1.185001e-08 -233.92846 0 1032817 -233.92846 -233.92846 -4.3954094e-10 -5.1631918e-09 2.2734215e-09 1.5711476e-09 -233.92846 0 Loop time of 11.5888 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 = -233.928128931 -233.928456497 -233.928456497 Force two-norm initial, final = 0.626322 1.58922e-11 Force max component initial, final = 0.439041 1.12596e-11 Final line search alpha, max atom move = 1 1.12596e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.593 | 10.593 | 10.593 | 0.0 | 91.40 Neigh | 0.18493 | 0.18493 | 0.18493 | 0.0 | 1.60 Comm | 0.26296 | 0.26296 | 0.26296 | 0.0 | 2.27 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.0017219 | 0.0017219 | 0.0017219 | 0.0 | 0.01 Other | | 0.5462 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27760 ave 27760 max 27760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27760 Ave neighs/atom = 239.31 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 : 1032817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032817 -233.92455 -233.92455 6.4288598 191.90436 -192.81477 20.196997 -233.92455 0 1032900 -233.92474 -233.92474 1.9832771 4.7382501 2.9083792 -1.696798 -233.92474 0 1033000 -233.92474 -233.92474 0.05225569 0.36543017 -0.45921723 0.25055412 -233.92474 0 1033100 -233.92474 -233.92474 0.016490781 -0.055774147 0.15030634 -0.045059853 -233.92474 0 1033200 -233.92474 -233.92474 -0.098232673 0.18925913 -0.55238209 0.068424942 -233.92474 0 1033300 -233.92474 -233.92474 -0.0037755169 0.0011912694 -0.012499488 -1.8331562e-05 -233.92474 0 1033400 -233.92474 -233.92474 -0.00053655622 -0.00074206231 -0.00017211479 -0.00069549157 -233.92474 0 1033500 -233.92474 -233.92474 -0.00028398112 -0.00040438113 -0.00017531895 -0.00027224329 -233.92474 0 1033600 -233.92474 -233.92474 -7.072654e-10 -5.3474349e-10 -3.8136975e-10 -1.205683e-09 -233.92474 0 1033700 -233.92474 -233.92474 -9.2863333e-10 -2.0234345e-09 6.1130459e-11 -8.2359592e-10 -233.92474 0 1033800 -233.92474 -233.92474 1.7601809e-10 -9.2509423e-10 1.6513056e-09 -1.9815713e-10 -233.92474 0 1033900 -233.92474 -233.92474 1.6644532e-09 1.3014589e-09 2.4749264e-09 1.2169744e-09 -233.92474 0 1033907 -233.92474 -233.92474 4.4623929e-10 3.8965611e-10 2.4289094e-10 7.0617082e-10 -233.92474 0 Loop time of 14.6017 on 1 procs for 1090 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.924551883 -233.924741159 -233.924741159 Force two-norm initial, final = 0.595386 2.30641e-12 Force max component initial, final = 0.420634 1.54053e-12 Final line search alpha, max atom move = 1 1.54053e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.126 | 13.126 | 13.126 | 0.0 | 89.89 Neigh | 0.078417 | 0.078417 | 0.078417 | 0.0 | 0.54 Comm | 0.34363 | 0.34363 | 0.34363 | 0.0 | 2.35 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.0022025 | 0.0022025 | 0.0022025 | 0.0 | 0.02 Other | | 1.051 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27757 ave 27757 max 27757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27757 Ave neighs/atom = 239.284 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 : 1033907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033907 -233.89163 -233.89163 32.731773 160.23763 -187.31912 125.27681 -233.89163 0 1034000 -233.89223 -233.89223 -2.7629378 -4.5033011 2.1732761 -5.9587885 -233.89223 0 1034100 -233.89223 -233.89223 -0.062927736 -0.98885786 0.098771941 0.70130271 -233.89223 0 1034200 -233.89223 -233.89223 -0.04444184 -0.39158707 -0.42843302 0.68669457 -233.89223 0 1034300 -233.89223 -233.89223 -0.23187931 -0.054536039 0.013937562 -0.65503944 -233.89223 0 1034400 -233.89223 -233.89223 -0.13175481 -0.051546669 -0.33186687 -0.011850896 -233.89223 0 1034500 -233.89223 -233.89223 0.023919328 -0.0069907966 0.019443774 0.059305006 -233.89223 0 1034600 -233.89223 -233.89223 -0.027061419 -0.061583363 -0.015034883 -0.0045660109 -233.89223 0 1034700 -233.89223 -233.89223 -0.00021093239 -0.0042394214 0.0038999611 -0.00029333689 -233.89223 0 1034800 -233.89223 -233.89223 -8.6593807e-05 -0.00019292134 3.2636107e-05 -9.949619e-05 -233.89223 0 1034900 -233.89223 -233.89223 2.5303426e-06 2.3393342e-06 2.7927493e-06 2.4589445e-06 -233.89223 0 1034929 -233.89223 -233.89223 -6.8265683e-06 7.3072546e-06 -1.9023584e-05 -8.7633753e-06 -233.89223 0 Loop time of 13.8191 on 1 procs for 1022 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.891630887 -233.892234965 -233.892234965 Force two-norm initial, final = 0.607325 4.84871e-08 Force max component initial, final = 0.408651 4.15183e-08 Final line search alpha, max atom move = 1 4.15183e-08 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.323 | 12.323 | 12.323 | 0.0 | 89.17 Neigh | 0.26537 | 0.26537 | 0.26537 | 0.0 | 1.92 Comm | 0.29784 | 0.29784 | 0.29784 | 0.0 | 2.16 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.019027 | 0.019027 | 0.019027 | 0.0 | 0.14 Other | | 0.9134 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27762 ave 27762 max 27762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27762 Ave neighs/atom = 239.328 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 : 1034929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034929 -233.82694 -233.82694 69.730643 122.12962 -173.10942 260.17173 -233.82694 0 1035000 -233.82881 -233.82881 0.29523556 -12.656602 -36.002157 49.544465 -233.82881 0 1035100 -233.82886 -233.82886 1.4646144 1.9758404 1.7522317 0.66577114 -233.82886 0 1035200 -233.82887 -233.82887 -0.13283336 -0.19052915 -0.056430787 -0.15154013 -233.82887 0 1035300 -233.82887 -233.82887 0.001257561 0.021826006 -0.015240828 -0.0028124949 -233.82887 0 1035400 -233.82887 -233.82887 -0.015833548 -0.063688363 0.01103104 0.0051566775 -233.82887 0 1035500 -233.82887 -233.82887 -0.001775177 -0.00068680249 -0.00040211607 -0.0042366124 -233.82887 0 1035502 -233.82887 -233.82887 -0.0011549581 -0.002391787 -0.0026958057 0.0016227183 -233.82887 0 Loop time of 7.95976 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 = -233.826936832 -233.828865931 -233.828865931 Force two-norm initial, final = 0.744635 9.78056e-06 Force max component initial, final = 0.567627 5.8842e-06 Final line search alpha, max atom move = 1 5.8842e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7926 | 6.7926 | 6.7926 | 0.0 | 85.34 Neigh | 0.43527 | 0.43527 | 0.43527 | 0.0 | 5.47 Comm | 0.22282 | 0.22282 | 0.22282 | 0.0 | 2.80 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.021537 | 0.021537 | 0.021537 | 0.0 | 0.27 Other | | 0.4873 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27745 ave 27745 max 27745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27745 Ave neighs/atom = 239.181 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 : 1035502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035502 -233.73276 -233.73276 95.402871 67.561071 -152.8725 371.52004 -233.73276 0 1035600 -233.73659 -233.73659 16.604428 6.1656804 22.991125 20.65648 -233.73659 0 1035700 -233.73663 -233.73663 -1.1046949 -1.2768425 -1.740474 -0.29676829 -233.73663 0 1035800 -233.73663 -233.73663 0.34941127 0.11895349 -0.16250808 1.0917884 -233.73663 0 1035900 -233.73663 -233.73663 -0.090557689 -0.25236291 -0.014271478 -0.0050386758 -233.73663 0 1036000 -233.73663 -233.73663 -0.08944457 -0.3062016 -0.00018581355 0.038053709 -233.73663 0 1036100 -233.73663 -233.73663 -0.018703042 -0.014639463 -0.063114161 0.021644498 -233.73663 0 1036200 -233.73663 -233.73663 -0.021268305 -0.033328321 -0.01270616 -0.017770434 -233.73663 0 1036300 -233.73663 -233.73663 0.00025007445 0.00019786667 0.0040550227 -0.003502666 -233.73663 0 1036400 -233.73663 -233.73663 3.5199391e-06 3.3907577e-06 3.6754962e-06 3.4935634e-06 -233.73663 0 1036500 -233.73663 -233.73663 8.5846916e-09 3.381978e-08 -4.8611053e-09 -3.2046005e-09 -233.73663 0 1036590 -233.73663 -233.73663 -8.3839907e-09 6.2688433e-09 -2.3290397e-08 -8.1304185e-09 -233.73663 0 Loop time of 14.9423 on 1 procs for 1088 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.732760437 -233.736626972 -233.736626972 Force two-norm initial, final = 0.91115 5.56656e-11 Force max component initial, final = 0.810691 5.08444e-11 Final line search alpha, max atom move = 1 5.08444e-11 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.188 | 13.188 | 13.188 | 0.0 | 88.26 Neigh | 0.58674 | 0.58674 | 0.58674 | 0.0 | 3.93 Comm | 0.36119 | 0.36119 | 0.36119 | 0.0 | 2.42 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.00 Modify | 0.0022087 | 0.0022087 | 0.0022087 | 0.0 | 0.01 Other | | 0.8035 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27739 ave 27739 max 27739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27739 Ave neighs/atom = 239.129 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036590 -233.61524 -233.61524 121.35035 15.41242 -128.62091 477.25953 -233.61524 0 1036600 -233.61995 -233.61995 -56.762767 -12.384382 -33.053312 -124.85061 -233.61995 0 1036700 -233.62128 -233.62128 -14.422112 -9.7612421 -32.511995 -0.99309965 -233.62128 0 1036800 -233.62131 -233.62131 -0.79183076 -2.1997454 -0.24764551 0.071898605 -233.62131 0 1036900 -233.62131 -233.62131 -0.068455026 0.27083183 -0.45188961 -0.024307302 -233.62131 0 1037000 -233.62131 -233.62131 0.0060051232 0.0067834233 0.0073836378 0.0038483085 -233.62131 0 1037100 -233.62131 -233.62131 9.3509492e-07 -1.4853059e-07 8.5139837e-07 2.102417e-06 -233.62131 0 1037200 -233.62131 -233.62131 -8.6494344e-08 -2.8202254e-07 2.1016858e-08 1.5226502e-09 -233.62131 0 1037300 -233.62131 -233.62131 2.9672923e-10 -2.4699537e-10 -3.1752685e-09 4.3124516e-09 -233.62131 0 1037336 -233.62131 -233.62131 -1.1624629e-09 -2.9369099e-09 -1.1897982e-09 6.3931923e-10 -233.62131 0 Loop time of 10.3998 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.615240167 -233.621306588 -233.621306588 Force two-norm initial, final = 1.10874 8.60376e-12 Force max component initial, final = 1.04166 6.41243e-12 Final line search alpha, max atom move = 1 6.41243e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9211 | 8.9211 | 8.9211 | 0.0 | 85.78 Neigh | 0.58737 | 0.58737 | 0.58737 | 0.0 | 5.65 Comm | 0.2258 | 0.2258 | 0.2258 | 0.0 | 2.17 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0015118 | 0.0015118 | 0.0015118 | 0.0 | 0.01 Other | | 0.6637 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27752 ave 27752 max 27752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27752 Ave neighs/atom = 239.241 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037336 -233.48301 -233.48301 138.72128 -32.490903 -105.78946 554.44421 -233.48301 0 1037400 -233.49066 -233.49066 -5.8895773 -10.597506 12.411002 -19.482227 -233.49066 0 1037500 -233.49091 -233.49091 -1.0810666 -1.4684042 1.7293412 -3.5041368 -233.49091 0 1037600 -233.49092 -233.49092 0.50146995 -0.1364696 0.80567068 0.83520879 -233.49092 0 1037700 -233.49092 -233.49092 1.3228595 1.9931947 1.0954087 0.87997499 -233.49092 0 1037800 -233.49092 -233.49092 0.037566862 0.11380147 -0.058365553 0.05726467 -233.49092 0 1037900 -233.49092 -233.49092 -0.15411026 -0.050574159 -0.20667587 -0.20508074 -233.49092 0 1038000 -233.49092 -233.49092 0.028552052 -0.031903745 0.092028409 0.025531492 -233.49092 0 1038100 -233.49092 -233.49092 -3.5806664e-06 1.0217687e-05 0.00010660056 -0.00012756025 -233.49092 0 1038200 -233.49092 -233.49092 8.8151297e-08 8.919345e-08 5.9846968e-08 1.1541347e-07 -233.49092 0 1038283 -233.49092 -233.49092 -1.0200564e-09 6.3082045e-10 -1.465557e-09 -2.2254326e-09 -233.49092 0 Loop time of 13.3887 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.483007966 -233.490920949 -233.490920949 Force two-norm initial, final = 1.26815 6.92026e-12 Force max component initial, final = 1.21049 4.85762e-12 Final line search alpha, max atom move = 1 4.85762e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.177 | 11.177 | 11.177 | 0.0 | 83.48 Neigh | 0.89991 | 0.89991 | 0.89991 | 0.0 | 6.72 Comm | 0.30904 | 0.30904 | 0.30904 | 0.0 | 2.31 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0019357 | 0.0019357 | 0.0019357 | 0.0 | 0.01 Other | | 1 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27729 ave 27729 max 27729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27729 Ave neighs/atom = 239.043 Neighbor list builds = 150 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 : 1038283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038283 -233.34497 -233.34497 148.16848 -70.476157 -83.016252 597.99786 -233.34497 0 1038300 -233.35238 -233.35238 -75.682282 -107.53735 -13.120907 -106.38859 -233.35238 0 1038400 -233.35372 -233.35372 2.9784547 6.8288918 -5.3289468 7.435419 -233.35372 0 1038500 -233.35382 -233.35382 3.2664436 0.20682616 0.088047209 9.5044576 -233.35382 0 1038600 -233.35382 -233.35382 0.094028548 -0.50178543 0.9111899 -0.12731882 -233.35382 0 1038700 -233.35383 -233.35383 0.22720606 0.069339254 0.40917223 0.20310671 -233.35383 0 1038800 -233.35383 -233.35383 -0.071188529 -0.28994192 0.15733364 -0.080957305 -233.35383 0 1038900 -233.35383 -233.35383 -0.063544414 0.04709141 -0.18381322 -0.053911429 -233.35383 0 1039000 -233.35383 -233.35383 0.36322994 0.53808832 0.36116497 0.19043654 -233.35383 0 1039100 -233.35383 -233.35383 0.060887431 0.014700615 0.074999181 0.092962497 -233.35383 0 1039200 -233.35383 -233.35383 0.048941201 -0.0016809889 0.034346174 0.11415842 -233.35383 0 1039300 -233.35383 -233.35383 0.018303971 0.028039967 0.014709304 0.01216264 -233.35383 0 1039400 -233.35383 -233.35383 0.0021103275 0.0045182725 0.00020818355 0.0016045264 -233.35383 0 1039500 -233.35383 -233.35383 0.00019949426 -0.0002307682 -0.00037736171 0.0012066127 -233.35383 0 1039600 -233.35383 -233.35383 2.0155425e-06 1.3175171e-05 -2.4450338e-06 -4.6835094e-06 -233.35383 0 1039700 -233.35383 -233.35383 3.8954041e-06 3.1236183e-06 3.4816131e-06 5.0809808e-06 -233.35383 0 1039769 -233.35383 -233.35383 -2.7096462e-09 -2.088029e-08 -4.9109682e-08 6.1861034e-08 -233.35383 0 Loop time of 20.6631 on 1 procs for 1486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.344969355 -233.353825673 -233.353825673 Force two-norm initial, final = 1.3631 1.85861e-10 Force max component initial, final = 1.30605 1.35081e-10 Final line search alpha, max atom move = 1 1.35081e-10 Iterations, force evaluations = 1486 2972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.795 | 17.795 | 17.795 | 0.0 | 86.12 Neigh | 0.98164 | 0.98164 | 0.98164 | 0.0 | 4.75 Comm | 0.65305 | 0.65305 | 0.65305 | 0.0 | 3.16 Output | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.00 Modify | 0.043713 | 0.043713 | 0.043713 | 0.0 | 0.21 Other | | 1.189 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27680 ave 27680 max 27680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27680 Ave neighs/atom = 238.621 Neighbor list builds = 182 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039769 -233.20852 -233.20852 145.1188 -103.80008 -65.769678 604.92615 -233.20852 0 1039800 -233.21671 -233.21671 73.391201 94.918384 112.98484 12.270378 -233.21671 0 1039900 -233.21731 -233.21731 -2.0386903 -6.0463062 0.61585572 -0.68562037 -233.21731 0 1040000 -233.21733 -233.21733 0.32120002 0.47887938 -0.46481732 0.949538 -233.21733 0 1040100 -233.21733 -233.21733 0.8863063 -0.74277151 1.1128904 2.2888 -233.21733 0 1040200 -233.21733 -233.21733 -0.011544379 -0.014195554 -0.033594413 0.013156829 -233.21733 0 1040300 -233.21733 -233.21733 -0.00045097753 -0.01294186 0.057486223 -0.045897296 -233.21733 0 1040400 -233.21733 -233.21733 0.0026661171 0.0072039901 0.0031251088 -0.0023307475 -233.21733 0 1040500 -233.21733 -233.21733 -0.00026841743 0.0028179593 -0.0033757344 -0.00024747723 -233.21733 0 1040600 -233.21733 -233.21733 -1.0605743e-07 -2.8678386e-06 1.9688125e-06 5.8085378e-07 -233.21733 0 1040649 -233.21733 -233.21733 -5.1665346e-08 -4.7303105e-08 -4.6483272e-08 -6.1209661e-08 -233.21733 0 Loop time of 12.1461 on 1 procs for 880 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.208521994 -233.217326905 -233.217326905 Force two-norm initial, final = 1.38389 2.05134e-10 Force max component initial, final = 1.32172 1.33716e-10 Final line search alpha, max atom move = 1 1.33716e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.484 | 10.484 | 10.484 | 0.0 | 86.32 Neigh | 0.51947 | 0.51947 | 0.51947 | 0.0 | 4.28 Comm | 0.43513 | 0.43513 | 0.43513 | 0.0 | 3.58 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0018065 | 0.0018065 | 0.0018065 | 0.0 | 0.01 Other | | 0.7049 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27660 ave 27660 max 27660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27660 Ave neighs/atom = 238.448 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040649 -233.07928 -233.07928 142.01025 -116.46382 -45.465887 587.96044 -233.07928 0 1040700 -233.08694 -233.08694 2.8576174 -1.2240895 -3.4846848 13.281626 -233.08694 0 1040800 -233.08737 -233.08737 -0.50252867 0.74241241 -1.4766467 -0.77335176 -233.08737 0 1040900 -233.08737 -233.08737 -0.074472691 -0.20166269 -0.19552162 0.17376624 -233.08737 0 1041000 -233.08738 -233.08738 0.048083267 0.044252804 0.0075944997 0.092402499 -233.08738 0 1041100 -233.08738 -233.08738 -0.00013573179 0.0044882517 -0.00064087846 -0.0042545687 -233.08738 0 1041200 -233.08738 -233.08738 0.001731757 0.0024475402 0.0026465365 0.00010119428 -233.08738 0 1041288 -233.08738 -233.08738 0.00018291971 0.000258994 0.00029702622 -7.2610919e-06 -233.08738 0 Loop time of 9.14919 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.079277936 -233.087375924 -233.087375924 Force two-norm initial, final = 1.34719 1.1663e-06 Force max component initial, final = 1.28519 6.49481e-07 Final line search alpha, max atom move = 1 6.49481e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7049 | 7.7049 | 7.7049 | 0.0 | 84.21 Neigh | 0.76903 | 0.76903 | 0.76903 | 0.0 | 8.41 Comm | 0.19738 | 0.19738 | 0.19738 | 0.0 | 2.16 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.01 Other | | 0.4764 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27660 ave 27660 max 27660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27660 Ave neighs/atom = 238.448 Neighbor list builds = 126 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 : 1041288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041288 -233.09254 -233.09254 -3.7267076 0.33573371 10.647847 -22.163704 -233.09254 0 1041300 -233.09255 -233.09255 -1.6383517 0.20708044 -2.8314381 -2.2906974 -233.09255 0 1041400 -233.09255 -233.09255 0.067054128 0.67068808 -0.37263582 -0.096889874 -233.09255 0 1041500 -233.09255 -233.09255 0.29144869 0.44011308 -0.023798214 0.45803122 -233.09255 0 1041600 -233.09255 -233.09255 -0.086521294 -0.051768393 -0.10700033 -0.10079516 -233.09255 0 1041700 -233.09255 -233.09255 0.00046757015 -0.041091672 0.073151036 -0.030656653 -233.09255 0 1041800 -233.09255 -233.09255 2.6354952e-05 2.0061929e-05 2.8487097e-05 3.0515828e-05 -233.09255 0 1041900 -233.09255 -233.09255 -1.5042207e-07 1.2245014e-06 -3.1836474e-06 1.5078798e-06 -233.09255 0 1042000 -233.09255 -233.09255 5.1013496e-09 1.6331971e-08 -6.8729059e-09 5.8449834e-09 -233.09255 0 1042056 -233.09255 -233.09255 -1.0163519e-08 -2.6931381e-08 -9.3264476e-09 5.7672727e-09 -233.09255 0 Loop time of 10.2412 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.092541894 -233.092554173 -233.092554173 Force two-norm initial, final = 0.0549082 6.36958e-11 Force max component initial, final = 0.0484663 5.88913e-11 Final line search alpha, max atom move = 1 5.88913e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.318 | 9.318 | 9.318 | 0.0 | 90.99 Neigh | 0.10461 | 0.10461 | 0.10461 | 0.0 | 1.02 Comm | 0.082833 | 0.082833 | 0.082833 | 0.0 | 0.81 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0015221 | 0.0015221 | 0.0015221 | 0.0 | 0.01 Other | | 0.7339 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27640 ave 27640 max 27640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27640 Ave neighs/atom = 238.276 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042056 -232.96694 -232.96694 129.66641 -121.059 -35.328405 545.38665 -232.96694 0 1042100 -232.97341 -232.97341 -1.5373897 -6.0334435 -5.6304685 7.051743 -232.97341 0 1042200 -232.97378 -232.97378 -1.3653531 -1.5577076 -0.86203739 -1.6763143 -232.97378 0 1042300 -232.97378 -232.97378 0.092890909 -1.4682513 0.14913367 1.5977904 -232.97378 0 1042400 -232.97378 -232.97378 0.12112412 -0.28435097 0.084410716 0.5633126 -232.97378 0 1042500 -232.97378 -232.97378 -0.14757869 -0.19046923 -0.22239666 -0.029870189 -232.97378 0 1042600 -232.97379 -232.97379 -0.11977952 -0.076977152 -0.095204422 -0.18715698 -232.97379 0 1042700 -232.97379 -232.97379 -0.11662435 -0.16976757 0.02558737 -0.20569284 -232.97379 0 1042800 -232.97379 -232.97379 -0.0001756078 0.0012697897 0.00076217129 -0.0025587844 -232.97379 0 1042900 -232.97379 -232.97379 -3.5164372e-05 -0.00027537609 -0.00029285545 0.00046273843 -232.97379 0 1043000 -232.97379 -232.97379 -2.3741833e-05 -3.5933238e-06 -2.8432881e-05 -3.9199293e-05 -232.97379 0 1043069 -232.97379 -232.97379 5.9351778e-07 2.4207067e-07 -1.4127211e-06 2.9512038e-06 -232.97379 0 Loop time of 14.0772 on 1 procs for 1013 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.966939945 -232.973785075 -232.973785075 Force two-norm initial, final = 1.25413 1.26778e-08 Force max component initial, final = 1.1926 6.4527e-09 Final line search alpha, max atom move = 1 6.4527e-09 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.434 | 12.434 | 12.434 | 0.0 | 88.33 Neigh | 0.54639 | 0.54639 | 0.54639 | 0.0 | 3.88 Comm | 0.28289 | 0.28289 | 0.28289 | 0.0 | 2.01 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0224 | 0.0224 | 0.0224 | 0.0 | 0.16 Other | | 0.7909 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27624 ave 27624 max 27624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27624 Ave neighs/atom = 238.138 Neighbor list builds = 108 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043069 -232.86316 -232.86316 121.15926 -112.33015 -24.027271 499.8352 -232.86316 0 1043100 -232.86829 -232.86829 3.4969788 74.532087 -41.127945 -22.913206 -232.86829 0 1043200 -232.86871 -232.86871 2.4780231 1.020021 4.2001402 2.2139081 -232.86871 0 1043300 -232.86871 -232.86871 0.11440747 -0.26428993 -0.29178338 0.89929574 -232.86871 0 1043400 -232.86871 -232.86871 -0.11048631 0.0064190219 -0.37076794 0.032889977 -232.86871 0 1043500 -232.86871 -232.86871 0.0125484 0.15602847 -0.0048619311 -0.11352133 -232.86871 0 1043600 -232.86871 -232.86871 -0.0067397851 -0.0099818794 -0.0061786132 -0.0040588628 -232.86871 0 1043700 -232.86871 -232.86871 8.1300257e-06 -3.1736692e-07 -4.5971358e-05 7.0678802e-05 -232.86871 0 1043800 -232.86871 -232.86871 1.3594399e-08 1.3945262e-07 -1.0203688e-07 3.3674607e-09 -232.86871 0 1043893 -232.86871 -232.86871 -9.9755367e-10 -1.9343508e-09 -1.3825879e-09 3.2427771e-10 -232.86871 0 Loop time of 11.5296 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.863160565 -232.868710345 -232.868710345 Force two-norm initial, final = 1.14796 1.07244e-11 Force max component initial, final = 1.09342 4.23373e-12 Final line search alpha, max atom move = 1 4.23373e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9792 | 9.9792 | 9.9792 | 0.0 | 86.55 Neigh | 0.4868 | 0.4868 | 0.4868 | 0.0 | 4.22 Comm | 0.29239 | 0.29239 | 0.29239 | 0.0 | 2.54 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.042359 | 0.042359 | 0.042359 | 0.0 | 0.37 Other | | 0.7286 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27578 ave 27578 max 27578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27578 Ave neighs/atom = 237.741 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043893 -232.77513 -232.77513 107.37063 -99.85875 -15.173698 437.14433 -232.77513 0 1043900 -232.7779 -232.7779 -12.096259 -27.293243 -3.7228455 -5.2726869 -232.7779 0 1044000 -232.77925 -232.77925 -3.7918473 -8.7922711 -1.8335336 -0.74973728 -232.77925 0 1044100 -232.77926 -232.77926 1.2003933 0.16044683 0.97890363 2.4618295 -232.77926 0 1044200 -232.77927 -232.77927 -1.1949201 -1.5995133 -0.29963084 -1.685616 -232.77927 0 1044300 -232.77927 -232.77927 0.75285279 0.57242699 1.3410878 0.34504353 -232.77927 0 1044388 -232.77927 -232.77927 -0.0059575668 -0.017569357 0.027775368 -0.028078711 -232.77927 0 Loop time of 7.08588 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.775132095 -232.779266183 -232.779266183 Force two-norm initial, final = 1.0036 0.0001046 Force max component initial, final = 0.956642 6.14438e-05 Final line search alpha, max atom move = 1 6.14438e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0283 | 6.0283 | 6.0283 | 0.0 | 85.08 Neigh | 0.42768 | 0.42768 | 0.42768 | 0.0 | 6.04 Comm | 0.21238 | 0.21238 | 0.21238 | 0.0 | 3.00 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.041676 | 0.041676 | 0.041676 | 0.0 | 0.59 Other | | 0.3756 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27539 ave 27539 max 27539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27539 Ave neighs/atom = 237.405 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 : 1044388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044388 -232.70366 -232.70366 81.801263 -90.711607 -12.334351 348.44975 -232.70366 0 1044400 -232.70581 -232.70581 5.5237479 14.678647 -17.684479 19.577075 -232.70581 0 1044500 -232.70637 -232.70637 -1.7581732 -0.99234261 -1.9162952 -2.3658818 -232.70637 0 1044600 -232.70639 -232.70639 0.050744693 0.32946851 0.13558343 -0.31281786 -232.70639 0 1044700 -232.70639 -232.70639 -0.14271946 0.0028709133 -0.27021515 -0.16081414 -232.70639 0 1044800 -232.70639 -232.70639 -0.023680491 -0.082158107 -0.0011307175 0.012247351 -232.70639 0 1044864 -232.70639 -232.70639 -0.0015082509 -0.0024342046 -0.00033511498 -0.001755433 -232.70639 0 Loop time of 6.81565 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.703656107 -232.706386074 -232.706386074 Force two-norm initial, final = 0.806432 8.36584e-06 Force max component initial, final = 0.762803 5.33078e-06 Final line search alpha, max atom move = 1 5.33078e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8104 | 5.8104 | 5.8104 | 0.0 | 85.25 Neigh | 0.42909 | 0.42909 | 0.42909 | 0.0 | 6.30 Comm | 0.17438 | 0.17438 | 0.17438 | 0.0 | 2.56 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.021266 | 0.021266 | 0.021266 | 0.0 | 0.31 Other | | 0.3803 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27648 ave 27648 max 27648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27648 Ave neighs/atom = 238.345 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 : 1044864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044864 -232.64907 -232.64907 57.108075 -80.316214 -11.503782 263.14422 -232.64907 0 1044900 -232.65052 -232.65052 -0.47919795 -33.948241 6.1136435 26.397004 -232.65052 0 1045000 -232.65064 -232.65064 -1.7253109 5.7263669 -3.4348282 -7.4674713 -232.65064 0 1045100 -232.65064 -232.65064 -0.13434933 -0.26896959 0.23723103 -0.37130942 -232.65064 0 1045200 -232.65064 -232.65064 0.15963475 0.85207572 0.091121694 -0.46429317 -232.65064 0 1045300 -232.65064 -232.65064 -0.11820703 7.4467918e-05 -0.07738676 -0.2773088 -232.65064 0 1045400 -232.65064 -232.65064 -0.10914363 0.020957826 -0.10513823 -0.24325048 -232.65064 0 1045500 -232.65064 -232.65064 -0.060207518 -0.016820682 -0.02662528 -0.13717659 -232.65064 0 1045600 -232.65064 -232.65064 0.013706594 -0.0054843567 0.0031092351 0.043494904 -232.65064 0 1045699 -232.65064 -232.65064 -3.8126037e-05 5.3057992e-05 -9.6351881e-05 -7.1084221e-05 -232.65064 0 Loop time of 11.8165 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 = -232.649068333 -232.650640612 -232.650640612 Force two-norm initial, final = 0.616382 3.19316e-07 Force max component initial, final = 0.576215 2.11017e-07 Final line search alpha, max atom move = 1 2.11017e-07 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.256 | 10.256 | 10.256 | 0.0 | 86.80 Neigh | 0.53794 | 0.53794 | 0.53794 | 0.0 | 4.55 Comm | 0.29026 | 0.29026 | 0.29026 | 0.0 | 2.46 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0016432 | 0.0016432 | 0.0016432 | 0.0 | 0.01 Other | | 0.7298 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27648 ave 27648 max 27648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27648 Ave neighs/atom = 238.345 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045699 -232.61152 -232.61152 41.612331 -49.813423 -7.0329826 181.6834 -232.61152 0 1045700 -232.61157 -232.61157 -26.807211 -34.136429 -21.666152 -24.619051 -232.61157 0 1045800 -232.61228 -232.61228 1.7133034 -4.4096084 -0.6123696 10.161888 -232.61228 0 1045900 -232.61228 -232.61228 -0.072112116 0.51961755 0.20718977 -0.94314366 -232.61228 0 1046000 -232.61228 -232.61228 0.28559914 1.1024217 -0.3196909 0.07406667 -232.61228 0 1046100 -232.61228 -232.61228 0.34948335 0.47866543 0.2613976 0.30838703 -232.61228 0 1046200 -232.61228 -232.61228 0.04657663 -0.0098324403 0.073840721 0.07572161 -232.61228 0 1046300 -232.61228 -232.61228 0.0012528432 0.0047797851 -0.00027538989 -0.00074586559 -232.61228 0 1046400 -232.61228 -232.61228 0.00032557667 0.0004393357 0.00026776847 0.00026962583 -232.61228 0 1046500 -232.61228 -232.61228 2.5623162e-06 2.8856826e-06 2.3722407e-06 2.4290255e-06 -232.61228 0 1046600 -232.61228 -232.61228 5.6373488e-08 7.1599019e-08 7.4184441e-08 2.3337005e-08 -232.61228 0 1046700 -232.61228 -232.61228 -2.2615141e-09 -4.6775648e-09 -1.2688347e-09 -8.3814262e-10 -232.61228 0 1046749 -232.61228 -232.61228 4.2235229e-09 -7.1223981e-09 1.1010044e-08 8.7829234e-09 -232.61228 0 Loop time of 14.3395 on 1 procs for 1050 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.611518987 -232.612284614 -232.612284614 Force two-norm initial, final = 0.422231 3.46856e-11 Force max component initial, final = 0.397915 2.41165e-11 Final line search alpha, max atom move = 1 2.41165e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.633 | 12.633 | 12.633 | 0.0 | 88.10 Neigh | 0.37748 | 0.37748 | 0.37748 | 0.0 | 2.63 Comm | 0.47309 | 0.47309 | 0.47309 | 0.0 | 3.30 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.022542 | 0.022542 | 0.022542 | 0.0 | 0.16 Other | | 0.8333 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27644 ave 27644 max 27644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27644 Ave neighs/atom = 238.31 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046749 -232.59112 -232.59112 21.845633 -27.67009 -4.703415 97.910402 -232.59112 0 1046800 -232.59134 -232.59134 0.57056236 2.2836358 0.60854393 -1.1804926 -232.59134 0 1046900 -232.59135 -232.59135 0.44198179 -0.069077881 0.41809294 0.9769303 -232.59135 0 1047000 -232.59135 -232.59135 -0.042727884 0.03136545 -0.01548987 -0.14405923 -232.59135 0 1047100 -232.59135 -232.59135 0.10794108 0.095935432 0.1594089 0.068478901 -232.59135 0 1047200 -232.59135 -232.59135 -0.00011128326 0.0026050685 0.00021307109 -0.0031519894 -232.59135 0 1047300 -232.59135 -232.59135 -0.00052528448 -0.0017244881 0.0002021815 -5.3546813e-05 -232.59135 0 1047400 -232.59135 -232.59135 -4.9813932e-06 -2.4581943e-06 -1.0831546e-05 -1.6544394e-06 -232.59135 0 1047500 -232.59135 -232.59135 -5.0442881e-08 -6.7521109e-08 -7.5474521e-08 -8.3330116e-09 -232.59135 0 1047526 -232.59135 -232.59135 2.4439219e-08 -2.2656499e-08 6.0752706e-08 3.5221449e-08 -232.59135 0 Loop time of 10.6662 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 = -232.591122797 -232.591353713 -232.591353713 Force two-norm initial, final = 0.228344 1.70065e-10 Force max component initial, final = 0.214471 1.33086e-10 Final line search alpha, max atom move = 1 1.33086e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.518 | 9.518 | 9.518 | 0.0 | 89.24 Neigh | 0.24525 | 0.24525 | 0.24525 | 0.0 | 2.30 Comm | 0.32287 | 0.32287 | 0.32287 | 0.0 | 3.03 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0015409 | 0.0015409 | 0.0015409 | 0.0 | 0.01 Other | | 0.5782 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27630 ave 27630 max 27630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27630 Ave neighs/atom = 238.19 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047526 -232.58792 -232.58792 5.5620999 -1.1461956 -0.23533227 18.067828 -232.58792 0 1047600 -232.58794 -232.58794 0.32390734 -0.26626313 0.47856074 0.75942441 -232.58794 0 1047700 -232.58794 -232.58794 0.49280948 0.51000808 1.0445574 -0.076137087 -232.58794 0 1047800 -232.58794 -232.58794 0.25314349 0.15381246 -0.1115135 0.7171315 -232.58794 0 1047900 -232.58794 -232.58794 0.029083907 -0.19529288 0.15501302 0.12753157 -232.58794 0 1048000 -232.58794 -232.58794 0.00036312483 -0.0020476793 -0.00040883316 0.0035458869 -232.58794 0 1048100 -232.58794 -232.58794 3.9380036e-07 -1.2627998e-06 -9.8722177e-07 3.4314226e-06 -232.58794 0 1048200 -232.58794 -232.58794 2.0660922e-08 -4.7620076e-08 -9.7486219e-08 2.0708906e-07 -232.58794 0 1048250 -232.58794 -232.58794 8.7898887e-09 1.9083181e-08 7.0416285e-09 2.4485701e-10 -232.58794 0 Loop time of 9.72952 on 1 procs for 724 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.587918987 -232.587937066 -232.587937066 Force two-norm initial, final = 0.0419004 6.58736e-11 Force max component initial, final = 0.0395802 4.18052e-11 Final line search alpha, max atom move = 1 4.18052e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.958 | 8.958 | 8.958 | 0.0 | 92.07 Neigh | 0.090189 | 0.090189 | 0.090189 | 0.0 | 0.93 Comm | 0.17473 | 0.17473 | 0.17473 | 0.0 | 1.80 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0015018 | 0.0015018 | 0.0015018 | 0.0 | 0.02 Other | | 0.5048 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27621 ave 27621 max 27621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27621 Ave neighs/atom = 238.112 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 : 1048250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048250 -232.60198 -232.60198 -15.708635 20.095453 -0.82574207 -66.395616 -232.60198 0 1048300 -232.60209 -232.60209 -0.16771502 -0.3920037 1.121449 -1.2325904 -232.60209 0 1048400 -232.60209 -232.60209 -1.0316227 -0.76762072 -1.9337486 -0.39349865 -232.60209 0 1048500 -232.60209 -232.60209 -0.10064421 -0.10927262 0.4278734 -0.62053342 -232.60209 0 1048600 -232.6021 -232.6021 0.23801339 0.7293169 0.63607147 -0.65134821 -232.6021 0 1048700 -232.6021 -232.6021 0.051515376 0.10138216 -0.01706886 0.070232823 -232.6021 0 1048800 -232.6021 -232.6021 0.064496252 0.051673528 0.10693297 0.034882256 -232.6021 0 1048900 -232.6021 -232.6021 0.072909124 0.026015374 0.055241974 0.13747002 -232.6021 0 1049000 -232.6021 -232.6021 -0.070837184 0.028898831 -0.11096943 -0.13044096 -232.6021 0 1049100 -232.6021 -232.6021 -4.6493647e-05 0.00061054686 -0.00050367977 -0.00024634804 -232.6021 0 1049200 -232.6021 -232.6021 -0.00033692854 -0.0004671736 -0.00017341497 -0.00037019705 -232.6021 0 1049300 -232.6021 -232.6021 -6.7993315e-07 -1.4829679e-06 -3.4399447e-06 2.8831131e-06 -232.6021 0 1049400 -232.6021 -232.6021 -3.7595271e-10 -1.930047e-09 -1.9872173e-09 2.7894062e-09 -232.6021 0 1049478 -232.6021 -232.6021 -1.2345781e-09 -1.9118091e-10 -8.4500936e-10 -2.6675439e-09 -232.6021 0 Loop time of 16.5174 on 1 procs for 1228 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.601981066 -232.602097198 -232.602097198 Force two-norm initial, final = 0.155644 1.146e-11 Force max component initial, final = 0.145452 5.84378e-12 Final line search alpha, max atom move = 1 5.84378e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.762 | 14.762 | 14.762 | 0.0 | 89.37 Neigh | 0.11831 | 0.11831 | 0.11831 | 0.0 | 0.72 Comm | 0.44702 | 0.44702 | 0.44702 | 0.0 | 2.71 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.022888 | 0.022888 | 0.022888 | 0.0 | 0.14 Other | | 1.167 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27633 ave 27633 max 27633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27633 Ave neighs/atom = 238.216 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 : 1049478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049478 -232.63324 -232.63324 -36.490458 38.078923 1.2472933 -148.79759 -232.63324 0 1049500 -232.63369 -232.63369 -1.6600822 -0.55345735 -5.0469301 0.62014091 -232.63369 0 1049600 -232.63375 -232.63375 -0.99962462 -5.3044032 -1.3107808 3.6163101 -232.63375 0 1049700 -232.63376 -232.63376 0.033517108 -0.34674061 0.59981468 -0.15252275 -232.63376 0 1049800 -232.63376 -232.63376 0.13602133 0.75570251 -0.60251779 0.25487928 -232.63376 0 1049900 -232.63376 -232.63376 0.014455843 0.0081406391 0.012110102 0.023116788 -232.63376 0 1050000 -232.63376 -232.63376 -0.0028945708 -0.002612304 0.012336241 -0.01840765 -232.63376 0 1050072 -232.63376 -232.63376 -0.0022597574 0.0041208329 -0.0032850266 -0.0076150784 -232.63376 0 Loop time of 8.3231 on 1 procs for 594 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.633237008 -232.633757552 -232.633757552 Force two-norm initial, final = 0.343873 2.67237e-05 Force max component initial, final = 0.325951 1.66815e-05 Final line search alpha, max atom move = 1 1.66815e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2797 | 7.2797 | 7.2797 | 0.0 | 87.46 Neigh | 0.41024 | 0.41024 | 0.41024 | 0.0 | 4.93 Comm | 0.13039 | 0.13039 | 0.13039 | 0.0 | 1.57 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.017526 | 0.017526 | 0.017526 | 0.0 | 0.21 Other | | 0.485 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 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 : 1050072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050072 -232.68157 -232.68157 -50.618286 65.245696 6.568501 -223.66906 -232.68157 0 1050100 -232.68266 -232.68266 -0.16957389 -0.99186668 -1.6675423 2.1506873 -232.68266 0 1050200 -232.68276 -232.68276 0.59449964 1.9442125 0.93919191 -1.0999055 -232.68276 0 1050300 -232.68276 -232.68276 0.35632205 0.21099452 0.76335681 0.094614819 -232.68276 0 1050400 -232.68277 -232.68277 -0.082081847 0.11228353 0.090267367 -0.44879644 -232.68277 0 1050500 -232.68277 -232.68277 -0.0017368114 0.005567328 0.04095671 -0.051734473 -232.68277 0 1050600 -232.68277 -232.68277 -0.00012760856 -0.00015987498 6.5547016e-05 -0.00028849771 -232.68277 0 1050700 -232.68277 -232.68277 7.4979571e-05 5.3441739e-05 6.9148769e-05 0.00010234821 -232.68277 0 1050780 -232.68277 -232.68277 -2.2129059e-06 -2.254737e-05 -5.8422078e-06 2.175086e-05 -232.68277 0 Loop time of 10.0329 on 1 procs for 708 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.681567981 -232.682765226 -232.682765226 Force two-norm initial, final = 0.5217 6.98839e-08 Force max component initial, final = 0.4899 4.93729e-08 Final line search alpha, max atom move = 1 4.93729e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8075 | 8.8075 | 8.8075 | 0.0 | 87.79 Neigh | 0.45923 | 0.45923 | 0.45923 | 0.0 | 4.58 Comm | 0.28168 | 0.28168 | 0.28168 | 0.0 | 2.81 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0014088 | 0.0014088 | 0.0014088 | 0.0 | 0.01 Other | | 0.4828 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27618 ave 27618 max 27618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27618 Ave neighs/atom = 238.086 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050780 -232.74695 -232.74695 -72.028148 79.520257 11.766418 -307.37112 -232.74695 0 1050800 -232.74891 -232.74891 31.0533 72.554467 2.7559841 17.849449 -232.74891 0 1050900 -232.74914 -232.74914 -1.8185311 -2.3066194 2.0928125 -5.2417863 -232.74914 0 1051000 -232.74916 -232.74916 0.64066442 0.25996061 1.4756617 0.18637095 -232.74916 0 1051100 -232.74916 -232.74916 -0.4578549 -0.57743907 -0.10427845 -0.69184719 -232.74916 0 1051200 -232.74916 -232.74916 -0.062346824 -0.010002792 -0.15970507 -0.017332608 -232.74916 0 1051300 -232.74916 -232.74916 -0.10007616 -0.11297687 -0.10508172 -0.082169886 -232.74916 0 1051400 -232.74916 -232.74916 -0.024016459 -0.073887794 0.064685134 -0.062846718 -232.74916 0 1051500 -232.74916 -232.74916 0.0008400604 0.003379425 -0.0011922085 0.00033296472 -232.74916 0 1051600 -232.74916 -232.74916 2.1294344e-06 2.5933469e-05 6.023901e-05 -7.9784176e-05 -232.74916 0 1051700 -232.74916 -232.74916 3.1242336e-08 1.6003001e-06 -1.200776e-06 -3.0579702e-07 -232.74916 0 1051800 -232.74916 -232.74916 -1.0735164e-08 5.87665e-09 -8.6429197e-09 -2.9439224e-08 -232.74916 0 1051842 -232.74916 -232.74916 -9.8620841e-10 -1.4571703e-09 -5.2006138e-10 -9.8139358e-10 -232.74916 0 Loop time of 14.9651 on 1 procs for 1062 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.746954164 -232.749161058 -232.749161058 Force two-norm initial, final = 0.710466 7.36363e-12 Force max component initial, final = 0.67311 3.18995e-12 Final line search alpha, max atom move = 1 3.18995e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.049 | 13.049 | 13.049 | 0.0 | 87.19 Neigh | 0.57525 | 0.57525 | 0.57525 | 0.0 | 3.84 Comm | 0.3519 | 0.3519 | 0.3519 | 0.0 | 2.35 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.00 Modify | 0.0021374 | 0.0021374 | 0.0021374 | 0.0 | 0.01 Other | | 0.9865 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27651 ave 27651 max 27651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27651 Ave neighs/atom = 238.371 Neighbor list builds = 133 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 : 1051842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051842 -232.82899 -232.82899 -90.493076 88.465034 13.465828 -373.41009 -232.82899 0 1051900 -232.83222 -232.83222 5.3676864 4.061637 -5.9976267 18.039049 -232.83222 0 1052000 -232.83236 -232.83236 -0.10100193 0.57226439 -0.25239453 -0.62287566 -232.83236 0 1052100 -232.83236 -232.83236 0.40973818 0.68462536 0.23237307 0.31221609 -232.83236 0 1052200 -232.83236 -232.83236 -0.28090191 -0.46647968 -0.0079925925 -0.36823346 -232.83236 0 1052300 -232.83236 -232.83236 0.13359834 0.19283398 0.20711986 0.00084116752 -232.83236 0 1052400 -232.83236 -232.83236 0.00053984564 -0.00039564973 -0.00014510369 0.0021602903 -232.83236 0 1052500 -232.83236 -232.83236 5.3009513e-05 5.3372659e-05 8.6295633e-05 1.9360245e-05 -232.83236 0 1052545 -232.83236 -232.83236 -4.0237405e-05 -0.00012723979 -9.6995128e-05 0.0001035227 -232.83236 0 Loop time of 10.047 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 = -232.828987527 -232.832359478 -232.832359478 Force two-norm initial, final = 0.859291 4.31228e-07 Force max component initial, final = 0.817522 2.78452e-07 Final line search alpha, max atom move = 1 2.78452e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5821 | 8.5821 | 8.5821 | 0.0 | 85.42 Neigh | 0.66204 | 0.66204 | 0.66204 | 0.0 | 6.59 Comm | 0.21729 | 0.21729 | 0.21729 | 0.0 | 2.16 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.017799 | 0.017799 | 0.017799 | 0.0 | 0.18 Other | | 0.5675 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27539 ave 27539 max 27539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27539 Ave neighs/atom = 237.405 Neighbor list builds = 107 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052545 -232.92696 -232.92696 -99.949871 104.05527 21.410265 -425.31515 -232.92696 0 1052600 -232.93136 -232.93136 9.4635598 -0.05387762 8.2812808 20.163276 -232.93136 0 1052700 -232.93154 -232.93154 8.085669 9.4080399 5.7943066 9.0546605 -232.93154 0 1052800 -232.93156 -232.93156 -3.0025396 -4.6948995 -1.3140417 -2.9986776 -232.93156 0 1052900 -232.93157 -232.93157 0.0063098459 0.065915542 0.13981842 -0.18680442 -232.93157 0 1053000 -232.93157 -232.93157 -0.017746908 0.23898343 -0.13752648 -0.15469768 -232.93157 0 1053100 -232.93157 -232.93157 0.0061155158 -0.0064112634 0.0051896074 0.019568203 -232.93157 0 1053154 -232.93157 -232.93157 -0.0098502185 -0.024789068 -0.0042673704 -0.00049421747 -232.93157 0 Loop time of 9.54273 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.926961427 -232.931569681 -232.931569681 Force two-norm initial, final = 0.981821 5.51718e-05 Force max component initial, final = 0.930865 5.42278e-05 Final line search alpha, max atom move = 1 5.42278e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6598 | 7.6598 | 7.6598 | 0.0 | 80.27 Neigh | 1.1464 | 1.1464 | 1.1464 | 0.0 | 12.01 Comm | 0.22973 | 0.22973 | 0.22973 | 0.0 | 2.41 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0012453 | 0.0012453 | 0.0012453 | 0.0 | 0.01 Other | | 0.5053 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27554 ave 27554 max 27554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27554 Ave neighs/atom = 237.534 Neighbor list builds = 234 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 : 1053154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053154 -233.03934 -233.03934 -115.83687 104.01207 26.089286 -477.61195 -233.03934 0 1053200 -233.0448 -233.0448 8.0899179 -11.42524 12.484485 23.210509 -233.0448 0 1053300 -233.04522 -233.04522 -8.098654 -18.585374 -10.943264 5.232676 -233.04522 0 1053400 -233.04524 -233.04524 0.60984412 1.1651091 0.2953731 0.36905014 -233.04524 0 1053500 -233.04524 -233.04524 0.0091503348 0.078876696 -0.050024146 -0.001401546 -233.04524 0 1053600 -233.04524 -233.04524 0.045746955 0.06608434 0.023807769 0.047348756 -233.04524 0 1053700 -233.04524 -233.04524 0.0049579441 0.0086194277 -0.00027237336 0.0065267781 -233.04524 0 1053800 -233.04524 -233.04524 3.6081808e-05 4.5149971e-05 2.8529785e-05 3.4565669e-05 -233.04524 0 1053900 -233.04524 -233.04524 1.2236496e-06 1.3306272e-06 1.3442564e-06 9.9606514e-07 -233.04524 0 1054000 -233.04524 -233.04524 2.6357121e-09 -6.1773084e-10 8.1675017e-09 3.573655e-10 -233.04524 0 1054098 -233.04524 -233.04524 2.9876911e-09 5.8089354e-09 -2.8612236e-09 6.0153615e-09 -233.04524 0 Loop time of 13.5513 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.039335381 -233.045241156 -233.045241156 Force two-norm initial, final = 1.09668 2.13719e-11 Force max component initial, final = 1.04496 1.31621e-11 Final line search alpha, max atom move = 1 1.31621e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.684 | 11.684 | 11.684 | 0.0 | 86.22 Neigh | 0.7566 | 0.7566 | 0.7566 | 0.0 | 5.58 Comm | 0.26564 | 0.26564 | 0.26564 | 0.0 | 1.96 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0019333 | 0.0019333 | 0.0019333 | 0.0 | 0.01 Other | | 0.8429 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27570 ave 27570 max 27570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27570 Ave neighs/atom = 237.672 Neighbor list builds = 144 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054098 -233.16373 -233.16373 -128.65017 99.297413 34.802037 -520.04996 -233.16373 0 1054100 -233.16419 -233.16419 -63.034392 -88.372773 -86.198116 -14.532288 -233.16419 0 1054200 -233.17073 -233.17073 4.3177334 -10.76529 22.075319 1.6431712 -233.17073 0 1054300 -233.17086 -233.17086 1.2589372 3.8719648 -0.61734901 0.52219572 -233.17086 0 1054400 -233.17086 -233.17086 -0.5654256 -0.49955094 -0.23961252 -0.95711334 -233.17086 0 1054500 -233.17086 -233.17086 -0.77407933 -0.99219573 -1.5964943 0.266452 -233.17086 0 1054600 -233.17086 -233.17086 -0.099936584 -0.15562906 -0.051963117 -0.092217576 -233.17086 0 1054700 -233.17086 -233.17086 -0.0013868559 -0.0011834073 -0.00055710763 -0.0024200528 -233.17086 0 1054800 -233.17086 -233.17086 -0.00027831644 -0.00035368392 -0.00045492282 -2.6342587e-05 -233.17086 0 1054900 -233.17086 -233.17086 3.0269705e-07 1.8094455e-06 -5.4814052e-06 4.5800509e-06 -233.17086 0 1055000 -233.17086 -233.17086 -5.5135178e-10 -2.0741571e-09 1.0450061e-10 3.1560113e-10 -233.17086 0 1055026 -233.17086 -233.17086 -9.7246974e-10 -1.3710867e-09 -1.9832757e-09 4.3695325e-10 -233.17086 0 Loop time of 13.2266 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.16373208 -233.170861324 -233.170861324 Force two-norm initial, final = 1.18875 5.62528e-12 Force max component initial, final = 1.13737 4.33596e-12 Final line search alpha, max atom move = 1 4.33596e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.361 | 11.361 | 11.361 | 0.0 | 85.90 Neigh | 0.6978 | 0.6978 | 0.6978 | 0.0 | 5.28 Comm | 0.34514 | 0.34514 | 0.34514 | 0.0 | 2.61 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0018795 | 0.0018795 | 0.0018795 | 0.0 | 0.01 Other | | 0.8201 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27580 ave 27580 max 27580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27580 Ave neighs/atom = 237.759 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055026 -233.29666 -233.29666 -131.41538 93.862036 47.493173 -535.60133 -233.29666 0 1055100 -233.30436 -233.30436 12.511091 -5.4275602 28.021885 14.938949 -233.30436 0 1055200 -233.30452 -233.30452 -3.0694791 -1.3776811 -3.6553717 -4.1753846 -233.30452 0 1055300 -233.30453 -233.30453 -0.84237683 -0.34913905 -1.1813643 -0.99662715 -233.30453 0 1055400 -233.30453 -233.30453 0.097761016 -0.65814985 -0.91763632 1.8690692 -233.30453 0 1055500 -233.30454 -233.30454 -0.030621648 0.11327182 -0.011564108 -0.19357266 -233.30454 0 1055600 -233.30454 -233.30454 0.0040953544 0.019740734 -0.0023373392 -0.0051173318 -233.30454 0 1055700 -233.30454 -233.30454 5.8179944e-05 -0.00044674538 0.00024844844 0.00037283677 -233.30454 0 1055748 -233.30454 -233.30454 -0.0002054938 -0.00024721426 -0.00019769755 -0.00017156958 -233.30454 0 Loop time of 10.5984 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.29666161 -233.304535221 -233.304535221 Force two-norm initial, final = 1.22368 1.14013e-06 Force max component initial, final = 1.17089 5.40109e-07 Final line search alpha, max atom move = 1 5.40109e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8079 | 8.8079 | 8.8079 | 0.0 | 83.11 Neigh | 0.91431 | 0.91431 | 0.91431 | 0.0 | 8.63 Comm | 0.29131 | 0.29131 | 0.29131 | 0.0 | 2.75 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.001451 | 0.001451 | 0.001451 | 0.0 | 0.01 Other | | 0.5832 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27590 ave 27590 max 27590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27590 Ave neighs/atom = 237.845 Neighbor list builds = 156 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055748 -233.43291 -233.43291 -129.8558 78.144424 65.582525 -533.29436 -233.43291 0 1055800 -233.44042 -233.44042 -2.9340034 -0.96505869 8.3383987 -16.17535 -233.44042 0 1055900 -233.44092 -233.44092 5.1728591 5.5558627 0.67891718 9.2837973 -233.44092 0 1056000 -233.44092 -233.44092 1.0722701 1.4463028 0.38283363 1.3876738 -233.44092 0 1056100 -233.44092 -233.44092 -0.55282983 -1.5257082 0.066073555 -0.19885487 -233.44092 0 1056200 -233.44092 -233.44092 0.0084742361 -0.029557203 0.081441036 -0.026461125 -233.44092 0 1056300 -233.44092 -233.44092 0.00070032826 0.0056250691 0.0056277395 -0.0091518239 -233.44092 0 1056400 -233.44092 -233.44092 -0.0014544354 0.011345477 -0.026188067 0.010479284 -233.44092 0 1056453 -233.44092 -233.44092 -7.4132469e-06 0.0011701953 -0.0010959728 -9.6462214e-05 -233.44092 0 Loop time of 10.4281 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.432907538 -233.440924343 -233.440924343 Force two-norm initial, final = 1.21773 3.61374e-06 Force max component initial, final = 1.16536 2.55562e-06 Final line search alpha, max atom move = 1 2.55562e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6098 | 8.6098 | 8.6098 | 0.0 | 82.56 Neigh | 0.86339 | 0.86339 | 0.86339 | 0.0 | 8.28 Comm | 0.27853 | 0.27853 | 0.27853 | 0.0 | 2.67 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 0.01 Other | | 0.6747 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27609 ave 27609 max 27609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27609 Ave neighs/atom = 238.009 Neighbor list builds = 164 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056453 -233.56568 -233.56568 -127.06396 46.455326 84.949947 -512.59715 -233.56568 0 1056500 -233.57235 -233.57235 -42.267191 -64.208483 -46.330961 -16.262128 -233.57235 0 1056600 -233.573 -233.573 -6.3001397 -15.267369 -13.706006 10.072956 -233.573 0 1056700 -233.57318 -233.57318 -5.0928969 -7.5094085 1.2082186 -8.9775008 -233.57318 0 1056800 -233.57319 -233.57319 0.27420113 0.31479955 0.68368149 -0.17587766 -233.57319 0 1056900 -233.57319 -233.57319 -0.31608472 -0.31377223 -0.42805411 -0.20642782 -233.57319 0 1057000 -233.57319 -233.57319 -0.040273062 0.097176175 -0.47954739 0.26155203 -233.57319 0 1057100 -233.57319 -233.57319 -0.0026970411 -0.0036022983 -0.014158523 0.0096696985 -233.57319 0 1057200 -233.57319 -233.57319 -0.0011098394 -0.0010696134 -0.0012260103 -0.0010338945 -233.57319 0 1057202 -233.57319 -233.57319 -0.00025852959 -0.0072459041 0.005521486 0.00094882932 -233.57319 0 Loop time of 11.7448 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.565679714 -233.573188249 -233.573188249 Force two-norm initial, final = 1.16976 2.00301e-05 Force max component initial, final = 1.11969 1.58192e-05 Final line search alpha, max atom move = 1 1.58192e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3373 | 9.3373 | 9.3373 | 0.0 | 79.50 Neigh | 1.3846 | 1.3846 | 1.3846 | 0.0 | 11.79 Comm | 0.39982 | 0.39982 | 0.39982 | 0.0 | 3.40 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.021843 | 0.021843 | 0.021843 | 0.0 | 0.19 Other | | 0.6009 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27606 ave 27606 max 27606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27606 Ave neighs/atom = 237.983 Neighbor list builds = 292 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 : 1057202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057202 -233.68718 -233.68718 -111.18798 10.082168 112.29672 -455.94282 -233.68718 0 1057300 -233.6932 -233.6932 -4.546901 1.5564122 -11.567932 -3.6291833 -233.6932 0 1057400 -233.69329 -233.69329 1.4716129 0.025816662 3.040444 1.348578 -233.69329 0 1057500 -233.6933 -233.6933 -0.072416363 1.0926475 -0.75769477 -0.55220179 -233.6933 0 1057600 -233.6933 -233.6933 -0.0044204891 0.085298045 -0.013441866 -0.085117646 -233.6933 0 1057700 -233.6933 -233.6933 -0.00062915913 -0.027590417 -0.049610665 0.075313604 -233.6933 0 1057800 -233.6933 -233.6933 -0.0042739953 -0.013774976 -0.02667879 0.027631779 -233.6933 0 1057900 -233.6933 -233.6933 0.019570643 0.026876972 0.030717486 0.0011174712 -233.6933 0 1058000 -233.6933 -233.6933 1.5361124e-05 -6.8631218e-07 0.00011176319 -6.4993511e-05 -233.6933 0 1058100 -233.6933 -233.6933 -4.3895965e-05 -3.6477315e-05 -4.7303499e-05 -4.7907082e-05 -233.6933 0 1058196 -233.6933 -233.6933 2.2403857e-07 2.7426289e-07 2.6346799e-07 1.3438483e-07 -233.6933 0 Loop time of 14.3633 on 1 procs for 994 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.687179317 -233.693296859 -233.693296859 Force two-norm initial, final = 1.05306 1.16511e-09 Force max component initial, final = 0.995573 5.9862e-10 Final line search alpha, max atom move = 1 5.9862e-10 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.228 | 12.228 | 12.228 | 0.0 | 85.13 Neigh | 0.9266 | 0.9266 | 0.9266 | 0.0 | 6.45 Comm | 0.42582 | 0.42582 | 0.42582 | 0.0 | 2.96 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.018313 | 0.018313 | 0.018313 | 0.0 | 0.13 Other | | 0.7646 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27627 ave 27627 max 27627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27627 Ave neighs/atom = 238.164 Neighbor list builds = 184 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058196 -233.78877 -233.78877 -94.796884 -39.908486 131.16925 -375.65142 -233.78877 0 1058200 -233.7912 -233.7912 127.6239 336.88279 214.85768 -168.86876 -233.7912 0 1058300 -233.79296 -233.79296 -0.87520355 -1.6856504 -9.8483037 8.9083434 -233.79296 0 1058400 -233.79301 -233.79301 -0.20403928 -2.1783466 2.8170497 -1.2508209 -233.79301 0 1058500 -233.79301 -233.79301 1.1187803 1.4513606 1.2635943 0.64138591 -233.79301 0 1058600 -233.79301 -233.79301 0.22011114 0.30514059 -0.15935806 0.51455089 -233.79301 0 1058700 -233.79301 -233.79301 0.21123165 0.30816781 0.20208197 0.12344516 -233.79301 0 1058800 -233.79301 -233.79301 -0.067355298 -0.068943373 -0.085047888 -0.048074634 -233.79301 0 1058900 -233.79301 -233.79301 -0.00017858174 0.0075023646 -0.0079005308 -0.00013757904 -233.79301 0 1059000 -233.79301 -233.79301 0.00057500849 -0.0008978285 0.0012717357 0.0013511183 -233.79301 0 1059100 -233.79301 -233.79301 0.0013455322 0.0031774183 -0.0011377508 0.0019969289 -233.79301 0 1059200 -233.79301 -233.79301 0.0017862513 0.0019837903 0.0017897515 0.001585212 -233.79301 0 1059300 -233.79301 -233.79301 0.00090355045 0.0018660986 -0.0011406097 0.0019851624 -233.79301 0 1059400 -233.79301 -233.79301 1.4654297e-08 4.6503262e-08 -2.5085145e-08 2.2544773e-08 -233.79301 0 1059500 -233.79301 -233.79301 -7.5360568e-10 9.6078541e-10 1.6364776e-09 -4.85808e-09 -233.79301 0 1059600 -233.79301 -233.79301 -3.0716715e-09 -1.8957671e-09 -4.7227526e-09 -2.5964948e-09 -233.79301 0 1059700 -233.79301 -233.79301 1.6489408e-09 5.3156309e-10 1.061641e-09 3.3536184e-09 -233.79301 0 1059723 -233.79301 -233.79301 -3.0428075e-09 -5.3774231e-09 -1.8817931e-09 -1.8692063e-09 -233.79301 0 Loop time of 21.173 on 1 procs for 1527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.788769614 -233.793014453 -233.793014453 Force two-norm initial, final = 0.895344 1.31171e-11 Force max component initial, final = 0.820002 1.17353e-11 Final line search alpha, max atom move = 1 1.17353e-11 Iterations, force evaluations = 1527 3054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.24 | 18.24 | 18.24 | 0.0 | 86.15 Neigh | 0.75562 | 0.75562 | 0.75562 | 0.0 | 3.57 Comm | 0.47109 | 0.47109 | 0.47109 | 0.0 | 2.22 Output | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.00 Modify | 0.0030992 | 0.0030992 | 0.0030992 | 0.0 | 0.01 Other | | 1.703 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27623 ave 27623 max 27623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27623 Ave neighs/atom = 238.129 Neighbor list builds = 136 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 : 1059723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059723 -233.86341 -233.86341 -70.712308 -92.329594 153.40412 -273.21145 -233.86341 0 1059800 -233.86568 -233.86568 -0.90704795 0.35984799 -1.3140786 -1.7669132 -233.86568 0 1059900 -233.86572 -233.86572 -0.86739167 -2.1366121 -0.99505497 0.52949203 -233.86572 0 1060000 -233.86572 -233.86572 -0.19092916 -1.3221669 0.97301415 -0.22363478 -233.86572 0 1060100 -233.86573 -233.86573 0.1839332 0.013558064 0.1907967 0.34744485 -233.86573 0 1060200 -233.86573 -233.86573 0.017598881 0.24037885 0.11297521 -0.30055741 -233.86573 0 1060300 -233.86573 -233.86573 -0.0059917198 -0.0075449378 0.007126532 -0.017556754 -233.86573 0 1060400 -233.86573 -233.86573 -0.093771424 -0.019391067 -0.15226632 -0.10965688 -233.86573 0 1060500 -233.86573 -233.86573 -0.0020547038 0.00048986273 -0.0047632362 -0.001890738 -233.86573 0 1060600 -233.86573 -233.86573 -2.3558554e-06 -6.887116e-06 -3.2481715e-07 1.4436703e-07 -233.86573 0 1060700 -233.86573 -233.86573 -5.8703569e-08 -4.1201153e-07 2.8476929e-07 -4.886846e-08 -233.86573 0 1060741 -233.86573 -233.86573 -1.5427414e-09 -2.6983338e-09 -1.9834426e-09 5.3552037e-11 -233.86573 0 Loop time of 14.1983 on 1 procs for 1018 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.863409142 -233.865725702 -233.865725702 Force two-norm initial, final = 0.727731 9.42235e-12 Force max component initial, final = 0.596238 5.88826e-12 Final line search alpha, max atom move = 1 5.88826e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.314 | 12.314 | 12.314 | 0.0 | 86.73 Neigh | 0.52459 | 0.52459 | 0.52459 | 0.0 | 3.69 Comm | 0.52761 | 0.52761 | 0.52761 | 0.0 | 3.72 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.022453 | 0.022453 | 0.022453 | 0.0 | 0.16 Other | | 0.809 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27637 ave 27637 max 27637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27637 Ave neighs/atom = 238.25 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 : 1060741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060741 -233.90698 -233.90698 -43.037376 -142.77043 173.09461 -159.4363 -233.90698 0 1060800 -233.90783 -233.90783 -1.2197911 0.13986676 1.5447053 -5.3439454 -233.90783 0 1060900 -233.90786 -233.90786 0.25414016 0.43956639 0.73835564 -0.41550155 -233.90786 0 1061000 -233.90786 -233.90786 -0.010984169 0.045523989 0.22587582 -0.30435231 -233.90786 0 1061100 -233.90786 -233.90786 0.003405558 0.043654204 -0.043500638 0.010063108 -233.90786 0 1061200 -233.90786 -233.90786 -0.001039018 0.052556026 -0.024413363 -0.031259717 -233.90786 0 1061300 -233.90786 -233.90786 0.00017481956 0.0014142317 0.00047107878 -0.0013608518 -233.90786 0 1061400 -233.90786 -233.90786 -0.00067203613 0.0017058574 -0.0063221129 0.0026001471 -233.90786 0 1061500 -233.90786 -233.90786 1.8167895e-06 -1.0286275e-05 1.4341777e-05 1.394866e-06 -233.90786 0 1061600 -233.90786 -233.90786 1.869654e-08 -7.4149435e-09 2.4609939e-08 3.8894625e-08 -233.90786 0 1061644 -233.90786 -233.90786 2.1870366e-08 3.909733e-08 -7.0699312e-09 3.3583699e-08 -233.90786 0 Loop time of 12.5402 on 1 procs for 903 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.906977766 -233.907860833 -233.907860833 Force two-norm initial, final = 0.606805 1.13842e-10 Force max component initial, final = 0.377683 8.53189e-11 Final line search alpha, max atom move = 1 8.53189e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.798 | 10.798 | 10.798 | 0.0 | 86.11 Neigh | 0.46626 | 0.46626 | 0.46626 | 0.0 | 3.72 Comm | 0.32854 | 0.32854 | 0.32854 | 0.0 | 2.62 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.022176 | 0.022176 | 0.022176 | 0.0 | 0.18 Other | | 0.9251 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27645 ave 27645 max 27645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27645 Ave neighs/atom = 238.319 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 : 1061644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061644 -233.9198 -233.9198 -11.97198 -176.33659 185.59116 -45.170504 -233.9198 0 1061700 -233.92002 -233.92002 3.1892635 3.5954976 4.10946 1.8628327 -233.92002 0 1061800 -233.92002 -233.92002 -0.18480107 -0.10128119 -0.31023773 -0.14288429 -233.92002 0 1061900 -233.92002 -233.92002 -0.10390804 -0.092841014 -0.094244424 -0.12463868 -233.92002 0 1062000 -233.92002 -233.92002 -0.0063815948 0.15071525 -0.23865456 0.068794524 -233.92002 0 1062100 -233.92002 -233.92002 -0.026455983 -0.15781401 0.11085356 -0.032407496 -233.92002 0 1062200 -233.92002 -233.92002 -0.00084778297 0.019290437 0.0097415492 -0.031575335 -233.92002 0 1062300 -233.92002 -233.92002 0.0020040579 0.00069853413 0.0029418666 0.0023717729 -233.92002 0 1062400 -233.92002 -233.92002 -4.4287621e-05 -4.9284313e-05 -4.5593979e-05 -3.7984571e-05 -233.92002 0 1062500 -233.92002 -233.92002 2.4088047e-08 1.6983104e-07 1.9974496e-07 -2.9731186e-07 -233.92002 0 1062600 -233.92002 -233.92002 8.2712479e-10 2.3826828e-09 -1.708086e-09 1.8067776e-09 -233.92002 0 1062638 -233.92002 -233.92002 -3.4497958e-10 -2.5921626e-10 -8.3778318e-10 6.2060704e-11 -233.92002 0 Loop time of 13.5219 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 = -233.919802879 -233.920019187 -233.920019187 Force two-norm initial, final = 0.567915 5.01494e-12 Force max component initial, final = 0.404908 1.82714e-12 Final line search alpha, max atom move = 1 1.82714e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.238 | 12.238 | 12.238 | 0.0 | 90.51 Neigh | 0.20855 | 0.20855 | 0.20855 | 0.0 | 1.54 Comm | 0.25201 | 0.25201 | 0.25201 | 0.0 | 1.86 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0020149 | 0.0020149 | 0.0020149 | 0.0 | 0.01 Other | | 0.8206 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27650 ave 27650 max 27650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27650 Ave neighs/atom = 238.362 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 : 1062638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062638 -233.90657 -233.90657 13.4577 -199.16929 188.62114 50.92125 -233.90657 0 1062700 -233.9068 -233.9068 0.66837501 0.49338619 1.0303117 0.48142718 -233.9068 0 1062800 -233.9068 -233.9068 -0.19407798 -0.76271782 0.6799071 -0.49942322 -233.9068 0 1062900 -233.9068 -233.9068 0.23740648 0.34423662 0.25105392 0.1169289 -233.9068 0 1063000 -233.9068 -233.9068 -0.22886547 0.070728668 -0.63104572 -0.12627937 -233.9068 0 1063100 -233.9068 -233.9068 0.0025625299 0.01466869 -0.024865417 0.017884316 -233.9068 0 1063200 -233.9068 -233.9068 -1.5963096e-05 -8.118382e-05 4.4258911e-05 -1.096438e-05 -233.9068 0 1063300 -233.9068 -233.9068 -8.1541536e-05 -4.9559458e-05 -0.00013376377 -6.1301376e-05 -233.9068 0 1063371 -233.9068 -233.9068 2.5717473e-07 9.3074541e-08 6.2424848e-08 6.1602479e-07 -233.9068 0 Loop time of 9.97524 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.906566104 -233.906803734 -233.906803734 Force two-norm initial, final = 0.609433 5.21324e-09 Force max component initial, final = 0.43452 1.34392e-09 Final line search alpha, max atom move = 1 1.34392e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0261 | 9.0261 | 9.0261 | 0.0 | 90.49 Neigh | 0.12205 | 0.12205 | 0.12205 | 0.0 | 1.22 Comm | 0.26563 | 0.26563 | 0.26563 | 0.0 | 2.66 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.0014627 | 0.0014627 | 0.0014627 | 0.0 | 0.01 Other | | 0.5597 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27642 ave 27642 max 27642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27642 Ave neighs/atom = 238.293 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063371 -233.87476 -233.87476 32.258358 -205.96385 181.73695 121.00198 -233.87476 0 1063400 -233.87529 -233.87529 7.8178902 0.63015933 8.2283779 14.595133 -233.87529 0 1063500 -233.87533 -233.87533 -3.7358814 -5.9647409 -2.9614981 -2.2814052 -233.87533 0 1063600 -233.87533 -233.87533 -0.35553618 -0.59678632 -0.59427121 0.124449 -233.87533 0 1063700 -233.87533 -233.87533 -0.011560622 -0.005838553 -0.020474657 -0.008368655 -233.87533 0 1063739 -233.87533 -233.87533 0.00024455119 0.0018840227 0.0028897237 -0.0040400928 -233.87533 0 Loop time of 5.31664 on 1 procs for 368 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.874764734 -233.875332491 -233.875332491 Force two-norm initial, final = 0.658127 1.27647e-05 Force max component initial, final = 0.449357 8.81381e-06 Final line search alpha, max atom move = 1 8.81381e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3982 | 4.3982 | 4.3982 | 0.0 | 82.73 Neigh | 0.3157 | 0.3157 | 0.3157 | 0.0 | 5.94 Comm | 0.17572 | 0.17572 | 0.17572 | 0.0 | 3.31 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.01 Other | | 0.4261 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27780 ave 27780 max 27780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27780 Ave neighs/atom = 239.483 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 : 1063739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063739 -233.83274 -233.83274 40.571192 -203.18422 165.44099 159.4568 -233.83274 0 1063800 -233.83358 -233.83358 1.6449403 -0.11949531 4.1503721 0.90394427 -233.83358 0 1063900 -233.8336 -233.8336 0.10601265 0.9667555 -0.69479099 0.046073428 -233.8336 0 1064000 -233.8336 -233.8336 -0.045648533 0.060724367 -0.34488912 0.14721916 -233.8336 0 1064100 -233.8336 -233.8336 -0.006074869 -0.082467531 -0.024672539 0.088915463 -233.8336 0 1064200 -233.8336 -233.8336 -0.00072794047 -0.0080995427 -0.0099685975 0.015884319 -233.8336 0 1064300 -233.8336 -233.8336 -0.011811222 -0.015014938 -0.006008037 -0.01441069 -233.8336 0 1064400 -233.8336 -233.8336 0.016434198 0.022078772 0.036142398 -0.008918575 -233.8336 0 1064500 -233.8336 -233.8336 -2.679458e-07 2.4630487e-05 -3.1921109e-05 6.4867842e-06 -233.8336 0 1064600 -233.8336 -233.8336 4.5451854e-08 -1.0649942e-06 -2.0023911e-07 1.4015889e-06 -233.8336 0 1064657 -233.8336 -233.8336 -4.0486334e-09 -4.8130454e-09 -3.481853e-09 -3.8510017e-09 -233.8336 0 Loop time of 12.5698 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.832740673 -233.833597577 -233.833597577 Force two-norm initial, final = 0.674766 2.32176e-11 Force max component initial, final = 0.443326 1.05062e-11 Final line search alpha, max atom move = 1 1.05062e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.209 | 11.209 | 11.209 | 0.0 | 89.18 Neigh | 0.20286 | 0.20286 | 0.20286 | 0.0 | 1.61 Comm | 0.31076 | 0.31076 | 0.31076 | 0.0 | 2.47 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0018437 | 0.0018437 | 0.0018437 | 0.0 | 0.01 Other | | 0.8448 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27804 ave 27804 max 27804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27804 Ave neighs/atom = 239.69 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064657 -233.78828 -233.78828 41.822588 -185.94983 142.00522 169.41238 -233.78828 0 1064700 -233.78914 -233.78914 7.6712805 -2.9601256 18.375613 7.5983544 -233.78914 0 1064800 -233.78919 -233.78919 1.6447163 0.14422742 1.9470648 2.8428566 -233.78919 0 1064900 -233.78919 -233.78919 -0.27550768 -0.70254356 -0.36805028 0.24407081 -233.78919 0 1065000 -233.78919 -233.78919 -0.78124971 -0.33011875 -0.98690876 -1.0267216 -233.78919 0 1065100 -233.78919 -233.78919 0.0026433883 -0.01631746 0.021913521 0.0023341038 -233.78919 0 1065200 -233.78919 -233.78919 0.00033412521 0.00027967569 0.00023394022 0.00048875973 -233.78919 0 1065300 -233.78919 -233.78919 -0.00012123911 -0.00012033453 -0.00011607957 -0.00012730324 -233.78919 0 1065400 -233.78919 -233.78919 -1.5466024e-07 -1.009893e-07 -2.1881733e-07 -1.4417409e-07 -233.78919 0 1065500 -233.78919 -233.78919 3.0744426e-08 -8.1178568e-09 4.4553496e-08 5.5797638e-08 -233.78919 0 1065558 -233.78919 -233.78919 1.3186905e-08 2.0251635e-08 1.9384685e-08 -7.5603822e-11 -233.78919 0 Loop time of 12.4466 on 1 procs for 901 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 = -233.788275553 -233.789188587 -233.789188587 Force two-norm initial, final = 0.636978 6.22012e-11 Force max component initial, final = 0.405762 4.4209e-11 Final line search alpha, max atom move = 1 4.4209e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.865 | 10.865 | 10.865 | 0.0 | 87.29 Neigh | 0.38828 | 0.38828 | 0.38828 | 0.0 | 3.12 Comm | 0.3599 | 0.3599 | 0.3599 | 0.0 | 2.89 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.0017962 | 0.0017962 | 0.0017962 | 0.0 | 0.01 Other | | 0.8315 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27810 ave 27810 max 27810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27810 Ave neighs/atom = 239.741 Neighbor list builds = 67 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065558 -233.74743 -233.74743 38.409189 -153.01976 115.13629 153.11104 -233.74743 0 1065600 -233.74812 -233.74812 -7.6204618 -1.5123574 -7.147508 -14.20152 -233.74812 0 1065700 -233.74817 -233.74817 -2.573372 -1.3963687 -2.0641337 -4.2596138 -233.74817 0 1065800 -233.74818 -233.74818 0.41022056 0.016221967 0.74536198 0.46907775 -233.74818 0 1065900 -233.74818 -233.74818 -0.0068082856 -0.0033598529 0.022373914 -0.039438918 -233.74818 0 1065996 -233.74818 -233.74818 -0.00068712825 -0.0027761351 0.00091954002 -0.00020478964 -233.74818 0 Loop time of 6.45253 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.747434018 -233.748180958 -233.748180958 Force two-norm initial, final = 0.541762 1.00473e-05 Force max component initial, final = 0.334139 6.06043e-06 Final line search alpha, max atom move = 1 6.06043e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3485 | 5.3485 | 5.3485 | 0.0 | 82.89 Neigh | 0.52004 | 0.52004 | 0.52004 | 0.0 | 8.06 Comm | 0.1618 | 0.1618 | 0.1618 | 0.0 | 2.51 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.01 Other | | 0.4212 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27850 ave 27850 max 27850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27850 Ave neighs/atom = 240.086 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065996 -233.71456 -233.71456 36.344453 -110.41252 88.030349 131.41553 -233.71456 0 1066000 -233.71483 -233.71483 -134.76631 -227.15813 -131.35682 -45.783966 -233.71483 0 1066100 -233.71507 -233.71507 0.10575325 0.057650724 -0.060919979 0.32052901 -233.71507 0 1066200 -233.71507 -233.71507 -0.18285171 -0.094883955 0.02864743 -0.4823186 -233.71507 0 1066300 -233.71507 -233.71507 0.10271408 0.25116496 0.036599787 0.0203775 -233.71507 0 1066400 -233.71507 -233.71507 0.056860121 0.072427011 0.11675397 -0.01860062 -233.71507 0 1066500 -233.71507 -233.71507 0.0037508534 0.017901891 -0.0031764587 -0.0034728724 -233.71507 0 1066600 -233.71507 -233.71507 8.4577045e-06 -2.5117377e-05 1.4205478e-05 3.6285013e-05 -233.71507 0 1066700 -233.71507 -233.71507 1.7779509e-08 6.7461824e-07 5.0660215e-07 -1.1278819e-06 -233.71507 0 1066800 -233.71507 -233.71507 4.7326964e-08 4.6803449e-08 6.1831269e-08 3.3346174e-08 -233.71507 0 1066900 -233.71507 -233.71507 5.5030592e-09 -1.2887174e-08 1.6551533e-08 1.2844818e-08 -233.71507 0 1067000 -233.71507 -233.71507 1.9124433e-08 -1.332192e-08 3.7038223e-08 3.3656997e-08 -233.71507 0 1067100 -233.71507 -233.71507 1.9656734e-09 1.8044686e-09 4.8082242e-09 -7.1567254e-10 -233.71507 0 1067130 -233.71507 -233.71507 -3.9064896e-09 -1.4788806e-09 -4.4601845e-09 -5.7804036e-09 -233.71507 0 Loop time of 15.4314 on 1 procs for 1134 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.714564366 -233.715067971 -233.715067971 Force two-norm initial, final = 0.426677 1.66413e-11 Force max component initial, final = 0.286819 1.26153e-11 Final line search alpha, max atom move = 1 1.26153e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.796 | 13.796 | 13.796 | 0.0 | 89.40 Neigh | 0.18026 | 0.18026 | 0.18026 | 0.0 | 1.17 Comm | 0.41567 | 0.41567 | 0.41567 | 0.0 | 2.69 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.00 Modify | 0.0023007 | 0.0023007 | 0.0023007 | 0.0 | 0.01 Other | | 1.037 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27837 ave 27837 max 27837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27837 Ave neighs/atom = 239.974 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 : 1067130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067130 -233.69273 -233.69273 22.323119 -71.97688 56.362812 82.583424 -233.69273 0 1067200 -233.69294 -233.69294 2.4478554 1.7821552 6.364078 -0.80266711 -233.69294 0 1067300 -233.69295 -233.69295 0.27663587 -0.39745858 0.29683447 0.9305317 -233.69295 0 1067400 -233.69295 -233.69295 -0.53072705 -0.93464425 0.077252786 -0.73478968 -233.69295 0 1067500 -233.69295 -233.69295 -0.010815196 -0.0039052231 0.030540768 -0.059081134 -233.69295 0 1067600 -233.69295 -233.69295 0.00032699365 0.00083291489 5.8090883e-05 8.9975172e-05 -233.69295 0 1067700 -233.69295 -233.69295 -3.5864496e-05 -0.00011362413 -0.00028239456 0.0002884252 -233.69295 0 1067800 -233.69295 -233.69295 3.946989e-05 6.347716e-05 0.00011743515 -6.2502639e-05 -233.69295 0 1067900 -233.69295 -233.69295 1.0195892e-06 7.9443851e-07 1.2414365e-06 1.0228925e-06 -233.69295 0 1067929 -233.69295 -233.69295 2.497168e-08 1.9738425e-08 3.109706e-08 2.4079555e-08 -233.69295 0 Loop time of 10.9082 on 1 procs for 799 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.692730531 -233.692947913 -233.692947913 Force two-norm initial, final = 0.272855 1.01324e-10 Force max component initial, final = 0.180257 6.78755e-11 Final line search alpha, max atom move = 1 6.78755e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6787 | 9.6787 | 9.6787 | 0.0 | 88.73 Neigh | 0.21018 | 0.21018 | 0.21018 | 0.0 | 1.93 Comm | 0.18068 | 0.18068 | 0.18068 | 0.0 | 1.66 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.022032 | 0.022032 | 0.022032 | 0.0 | 0.20 Other | | 0.8163 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27871 ave 27871 max 27871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27871 Ave neighs/atom = 240.267 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 : 1067929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067929 -233.68363 -233.68363 8.9718932 -30.674252 21.619607 35.970324 -233.68363 0 1068000 -233.68368 -233.68368 0.39770438 0.35533384 0.65960401 0.1781753 -233.68368 0 1068100 -233.68368 -233.68368 -0.30397186 -0.34914208 -0.51494162 -0.047831877 -233.68368 0 1068200 -233.68368 -233.68368 -0.1588817 0.17359165 -0.72443476 0.074198003 -233.68368 0 1068300 -233.68368 -233.68368 -0.1453006 -0.078115891 -0.1842268 -0.1735591 -233.68368 0 1068400 -233.68368 -233.68368 -0.0014181495 0.0015728255 -0.0074410369 0.0016137628 -233.68368 0 1068500 -233.68368 -233.68368 -0.0015077842 -0.001295044 -0.0029690777 -0.0002592309 -233.68368 0 1068600 -233.68368 -233.68368 -4.4627859e-06 1.642426e-05 -0.00012764763 9.7835008e-05 -233.68368 0 1068700 -233.68368 -233.68368 4.1836708e-06 1.0604615e-05 -2.8552017e-06 4.801599e-06 -233.68368 0 1068720 -233.68368 -233.68368 7.2941063e-09 1.0334837e-08 1.7323038e-09 9.8151781e-09 -233.68368 0 Loop time of 10.6527 on 1 procs for 791 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 = -233.683632513 -233.683676351 -233.683676351 Force two-norm initial, final = 0.115311 3.6734e-11 Force max component initial, final = 0.0785179 2.25609e-11 Final line search alpha, max atom move = 1 2.25609e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.708 | 9.708 | 9.708 | 0.0 | 91.13 Neigh | 0.025319 | 0.025319 | 0.025319 | 0.0 | 0.24 Comm | 0.22268 | 0.22268 | 0.22268 | 0.0 | 2.09 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.022008 | 0.022008 | 0.022008 | 0.0 | 0.21 Other | | 0.6745 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 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 : 1068720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068720 -233.68826 -233.68826 -1.2322057 19.82311 -10.072049 -13.447677 -233.68826 0 1068800 -233.68827 -233.68827 1.2150948 1.2524887 1.6014901 0.7913056 -233.68827 0 1068900 -233.68827 -233.68827 0.55278492 0.64292593 0.37462786 0.64080097 -233.68827 0 1069000 -233.68827 -233.68827 -0.20464361 -0.084000266 -0.56084234 0.030911767 -233.68827 0 1069100 -233.68827 -233.68827 -0.011902129 -0.017302814 -0.012111628 -0.0062919452 -233.68827 0 1069105 -233.68827 -233.68827 0.0051515851 -0.015639046 0.0026194863 0.028474315 -233.68827 0 Loop time of 5.21669 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.688255644 -233.688267649 -233.688267649 Force two-norm initial, final = 0.0578292 7.78799e-05 Force max component initial, final = 0.043272 6.21575e-05 Final line search alpha, max atom move = 1 6.21575e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.77 | 4.77 | 4.77 | 0.0 | 91.44 Neigh | 0.094261 | 0.094261 | 0.094261 | 0.0 | 1.81 Comm | 0.078856 | 0.078856 | 0.078856 | 0.0 | 1.51 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.01 Other | | 0.2727 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27879 ave 27879 max 27879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27879 Ave neighs/atom = 240.336 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 : 1069105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069105 -233.70616 -233.70616 -15.093842 60.895199 -41.641425 -64.5353 -233.70616 0 1069200 -233.7063 -233.7063 0.18986447 0.25347195 0.07699005 0.23913141 -233.7063 0 1069300 -233.7063 -233.7063 0.0011489631 0.0017623345 0.0230056 -0.021321045 -233.7063 0 1069400 -233.7063 -233.7063 -0.0039765505 -0.0089061652 -0.0058399488 0.0028164627 -233.7063 0 1069500 -233.7063 -233.7063 -4.8522596e-07 -0.00023655204 0.00025548841 -2.0392054e-05 -233.7063 0 1069600 -233.7063 -233.7063 -1.3558308e-08 -1.6908902e-08 -5.0923693e-09 -1.8673652e-08 -233.7063 0 1069665 -233.7063 -233.7063 -3.1620582e-10 1.1117213e-09 -2.1331594e-09 7.2820662e-11 -233.7063 0 Loop time of 7.86719 on 1 procs for 560 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 = -233.706161002 -233.706299053 -233.706299053 Force two-norm initial, final = 0.217005 7.0111e-12 Force max component initial, final = 0.140874 4.65654e-12 Final line search alpha, max atom move = 1 4.65654e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9599 | 6.9599 | 6.9599 | 0.0 | 88.47 Neigh | 0.21465 | 0.21465 | 0.21465 | 0.0 | 2.73 Comm | 0.24679 | 0.24679 | 0.24679 | 0.0 | 3.14 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.02 Other | | 0.4445 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 1069665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069665 -233.73574 -233.73574 -30.386746 93.94168 -72.541092 -112.56083 -233.73574 0 1069700 -233.7361 -233.7361 1.5636356 3.5675849 -0.26370287 1.3870249 -233.7361 0 1069800 -233.73613 -233.73613 0.18129568 1.1015901 -1.5537882 0.99608512 -233.73613 0 1069900 -233.73613 -233.73613 -0.2805727 -0.64958612 0.17477567 -0.36690766 -233.73613 0 1070000 -233.73613 -233.73613 -0.18883287 -0.058529946 -0.15069988 -0.3572688 -233.73613 0 1070100 -233.73613 -233.73613 0.027660392 0.011232075 0.03814922 0.033599881 -233.73613 0 1070200 -233.73613 -233.73613 0.0016332265 0.0062114099 0.0014775872 -0.0027893176 -233.73613 0 1070300 -233.73613 -233.73613 -0.00043178919 0.00050837091 -0.00020379883 -0.0015999396 -233.73613 0 1070388 -233.73613 -233.73613 -0.002108176 -0.0028585886 -0.0025117198 -0.00095421948 -233.73613 0 Loop time of 10.4643 on 1 procs for 723 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 = -233.735740164 -233.736132383 -233.736132383 Force two-norm initial, final = 0.362041 8.57876e-06 Force max component initial, final = 0.245699 6.23836e-06 Final line search alpha, max atom move = 1 6.23836e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3615 | 9.3615 | 9.3615 | 0.0 | 89.46 Neigh | 0.28542 | 0.28542 | 0.28542 | 0.0 | 2.73 Comm | 0.2449 | 0.2449 | 0.2449 | 0.0 | 2.34 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 0.01 Other | | 0.5707 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27895 ave 27895 max 27895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27895 Ave neighs/atom = 240.474 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 : 1070388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070388 -233.77435 -233.77435 -39.181642 130.61926 -101.80666 -146.35753 -233.77435 0 1070400 -233.77487 -233.77487 2.6195443 2.3657778 -2.3261178 7.818973 -233.77487 0 1070500 -233.77501 -233.77501 -0.041588103 -1.8329817 0.89091116 0.81730619 -233.77501 0 1070600 -233.77501 -233.77501 0.098422091 0.12063958 0.28414411 -0.10951743 -233.77501 0 1070700 -233.77501 -233.77501 0.14711804 0.2726229 0.13680915 0.031922076 -233.77501 0 1070800 -233.77501 -233.77501 -0.0054237834 -0.012718784 0.0040651401 -0.0076177065 -233.77501 0 1070900 -233.77501 -233.77501 0.00026509771 0.00088533299 0.00085416881 -0.00094420866 -233.77501 0 1071000 -233.77501 -233.77501 6.9929987e-06 -4.9149623e-06 -1.1064219e-05 3.6958177e-05 -233.77501 0 1071100 -233.77501 -233.77501 1.8181873e-08 -3.5648984e-08 3.0317742e-08 5.9876863e-08 -233.77501 0 1071200 -233.77501 -233.77501 9.0729849e-10 1.0186378e-08 -4.9438442e-09 -2.5206382e-09 -233.77501 0 1071271 -233.77501 -233.77501 -2.0357599e-10 -1.2632102e-10 -8.0870313e-10 3.2429618e-10 -233.77501 0 Loop time of 12.7437 on 1 procs for 883 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 = -233.774346839 -233.775009657 -233.775009657 Force two-norm initial, final = 0.488634 2.64848e-12 Force max component initial, final = 0.319445 1.76517e-12 Final line search alpha, max atom move = 1 1.76517e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.318 | 11.318 | 11.318 | 0.0 | 88.81 Neigh | 0.26082 | 0.26082 | 0.26082 | 0.0 | 2.05 Comm | 0.38838 | 0.38838 | 0.38838 | 0.0 | 3.05 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0023804 | 0.0023804 | 0.0023804 | 0.0 | 0.02 Other | | 0.7738 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 1071271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071271 -233.81802 -233.81802 -46.356397 161.74669 -130.81803 -169.99785 -233.81802 0 1071300 -233.81881 -233.81881 15.450116 16.224115 11.519503 18.606729 -233.81881 0 1071400 -233.81889 -233.81889 4.6253328 0.59523093 6.7271281 6.5536394 -233.81889 0 1071500 -233.8189 -233.8189 -0.013674401 -0.19760688 0.41070143 -0.25411776 -233.8189 0 1071600 -233.8189 -233.8189 -0.24739323 -0.15301075 -0.18997611 -0.39919282 -233.8189 0 1071700 -233.8189 -233.8189 0.12645802 0.27581896 0.25147444 -0.14791933 -233.8189 0 1071800 -233.8189 -233.8189 0.0043157728 0.0073627515 -0.0077180407 0.013302608 -233.8189 0 1071900 -233.8189 -233.8189 0.0005989542 0.00016548752 0.0011425753 0.00048879976 -233.8189 0 1072000 -233.8189 -233.8189 -0.0001107101 -0.00011226577 -0.00011203039 -0.00010783415 -233.8189 0 1072100 -233.8189 -233.8189 1.8829648e-08 8.9977331e-08 -3.4799923e-08 1.3115352e-09 -233.8189 0 1072195 -233.8189 -233.8189 -2.2301202e-09 -3.5707335e-09 -1.0786515e-09 -2.0409755e-09 -233.8189 0 Loop time of 13.6295 on 1 procs for 924 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 = -233.818015026 -233.818898558 -233.818898558 Force two-norm initial, final = 0.592899 1.36357e-11 Force max component initial, final = 0.371006 7.78986e-12 Final line search alpha, max atom move = 1 7.78986e-12 Iterations, force evaluations = 924 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.694 | 11.694 | 11.694 | 0.0 | 85.80 Neigh | 0.5321 | 0.5321 | 0.5321 | 0.0 | 3.90 Comm | 0.35182 | 0.35182 | 0.35182 | 0.0 | 2.58 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0019305 | 0.0019305 | 0.0019305 | 0.0 | 0.01 Other | | 1.049 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 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 : 1072195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072195 -233.8614 -233.8614 -43.790394 189.04221 -153.47137 -166.94202 -233.8614 0 1072200 -233.86195 -233.86195 -90.952871 -47.8763 -191.17074 -33.811574 -233.86195 0 1072300 -233.86229 -233.86229 -0.61007937 2.4111939 -6.2242203 1.9827883 -233.86229 0 1072400 -233.8623 -233.8623 -0.15514371 -0.7777045 0.97580099 -0.66352761 -233.8623 0 1072500 -233.8623 -233.8623 0.11282962 0.017680438 0.16708048 0.15372793 -233.8623 0 1072600 -233.8623 -233.8623 0.0019108934 0.0083223428 -0.0040514412 0.0014617784 -233.8623 0 1072700 -233.8623 -233.8623 -8.1454809e-05 -9.4013869e-05 -9.9281611e-05 -5.1068948e-05 -233.8623 0 1072800 -233.8623 -233.8623 5.7558217e-07 -2.247252e-07 1.3562456e-06 5.9522611e-07 -233.8623 0 1072900 -233.8623 -233.8623 1.6773804e-08 1.3412162e-08 1.4577134e-08 2.2332115e-08 -233.8623 0 1072949 -233.8623 -233.8623 -4.0039821e-10 -8.2619433e-11 -3.7037803e-09 2.5852051e-09 -233.8623 0 Loop time of 10.9289 on 1 procs for 754 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 = -233.861399182 -233.862297817 -233.862297817 Force two-norm initial, final = 0.650087 1.19562e-11 Force max component initial, final = 0.412522 8.08333e-12 Final line search alpha, max atom move = 1 8.08333e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.803 | 9.803 | 9.803 | 0.0 | 89.70 Neigh | 0.26183 | 0.26183 | 0.26183 | 0.0 | 2.40 Comm | 0.26676 | 0.26676 | 0.26676 | 0.0 | 2.44 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0015223 | 0.0015223 | 0.0015223 | 0.0 | 0.01 Other | | 0.5955 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 1072949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072949 -233.89763 -233.89763 -35.428066 199.20713 -171.62137 -133.86996 -233.89763 0 1073000 -233.89828 -233.89828 -6.4318521 -19.481361 -0.035953399 0.22175805 -233.89828 0 1073100 -233.89831 -233.89831 0.65845545 0.95904164 0.61113585 0.40518887 -233.89831 0 1073200 -233.89831 -233.89831 0.23505811 0.52223172 0.10027112 0.082671488 -233.89831 0 1073300 -233.89831 -233.89831 0.36270168 0.26411041 0.28025324 0.54374139 -233.89831 0 1073400 -233.89831 -233.89831 -0.0020763265 -0.0052881598 0.00098160017 -0.00192242 -233.89831 0 1073500 -233.89831 -233.89831 -3.014822e-05 -3.413456e-05 -2.7517442e-05 -2.8792659e-05 -233.89831 0 1073600 -233.89831 -233.89831 -2.678914e-07 7.276444e-08 -5.2246452e-07 -3.5397412e-07 -233.89831 0 1073677 -233.89831 -233.89831 1.0946909e-07 -1.1006314e-07 4.7708088e-08 3.9076232e-07 -233.89831 0 Loop time of 10.7349 on 1 procs for 728 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 = -233.897626171 -233.898308861 -233.898308861 Force two-norm initial, final = 0.647866 8.9341e-10 Force max component initial, final = 0.434657 8.5268e-10 Final line search alpha, max atom move = 1 8.5268e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.405 | 9.405 | 9.405 | 0.0 | 87.61 Neigh | 0.3811 | 0.3811 | 0.3811 | 0.0 | 3.55 Comm | 0.30372 | 0.30372 | 0.30372 | 0.0 | 2.83 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.022412 | 0.022412 | 0.022412 | 0.0 | 0.21 Other | | 0.6224 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27760 ave 27760 max 27760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27760 Ave neighs/atom = 239.31 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 : 1073677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073677 -233.91875 -233.91875 -22.929873 199.26187 -185.1524 -82.899089 -233.91875 0 1073700 -233.91907 -233.91907 1.1671049 -3.2778608 4.6642075 2.114968 -233.91907 0 1073800 -233.9191 -233.9191 1.264197 1.9391283 2.2037414 -0.35027884 -233.9191 0 1073900 -233.9191 -233.9191 -0.097795261 -0.072131223 -0.1076388 -0.11361576 -233.9191 0 1074000 -233.9191 -233.9191 -0.14094871 -0.21465539 -0.13666228 -0.071528465 -233.9191 0 1074100 -233.9191 -233.9191 0.013034911 -0.16380006 0.090357504 0.11254729 -233.9191 0 1074169 -233.9191 -233.9191 -5.3167648e-06 0.0014985323 0.00038264169 -0.0018971243 -233.9191 0 Loop time of 7.14331 on 1 procs for 492 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 = -233.91874721 -233.919096606 -233.919096606 Force two-norm initial, final = 0.621924 5.52719e-06 Force max component initial, final = 0.434734 4.13918e-06 Final line search alpha, max atom move = 1 4.13918e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3593 | 6.3593 | 6.3593 | 0.0 | 89.02 Neigh | 0.22137 | 0.22137 | 0.22137 | 0.0 | 3.10 Comm | 0.093064 | 0.093064 | 0.093064 | 0.0 | 1.30 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.01 Other | | 0.4683 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27756 ave 27756 max 27756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27756 Ave neighs/atom = 239.276 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 : 1074169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074169 -233.91682 -233.91682 2.313203 189.87108 -191.31367 8.3822053 -233.91682 0 1074200 -233.91699 -233.91699 0.73058309 1.4175019 2.1290351 -1.3547878 -233.91699 0 1074300 -233.917 -233.917 -0.90813305 0.36255902 -1.3843099 -1.7026482 -233.917 0 1074400 -233.917 -233.917 0.30492824 -0.19602034 0.59553303 0.51527202 -233.917 0 1074500 -233.917 -233.917 0.22827448 0.35877574 -0.15996714 0.48601483 -233.917 0 1074600 -233.917 -233.917 0.32186837 0.46710225 0.34262983 0.15587303 -233.917 0 1074700 -233.917 -233.917 0.040234363 0.13248877 -0.080211211 0.068425533 -233.917 0 1074800 -233.917 -233.917 0.015618889 -0.0113577 -0.012591931 0.070806298 -233.917 0 1074900 -233.917 -233.917 -0.0090633155 -0.039216148 0.024713367 -0.012687165 -233.917 0 1074988 -233.917 -233.917 -6.7411226e-06 -1.6966013e-05 1.3317353e-05 -1.6574708e-05 -233.917 0 Loop time of 11.7845 on 1 procs for 819 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 = -233.916818801 -233.917003739 -233.917003739 Force two-norm initial, final = 0.588572 1.97222e-07 Force max component initial, final = 0.417371 6.12523e-08 Final line search alpha, max atom move = 1 6.12523e-08 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.41 | 10.41 | 10.41 | 0.0 | 88.33 Neigh | 0.18886 | 0.18886 | 0.18886 | 0.0 | 1.60 Comm | 0.316 | 0.316 | 0.316 | 0.0 | 2.68 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.022805 | 0.022805 | 0.022805 | 0.0 | 0.19 Other | | 0.8468 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27758 ave 27758 max 27758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27758 Ave neighs/atom = 239.293 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 : 1074988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074988 -233.88573 -233.88573 33.565123 160.41077 -183.55243 123.83703 -233.88573 0 1075000 -233.88619 -233.88619 -4.3499024 -4.0421039 -5.9649629 -3.0426404 -233.88619 0 1075100 -233.88629 -233.88629 -0.41271568 -4.1294634 1.2154743 1.6758421 -233.88629 0 1075200 -233.88629 -233.88629 0.057188781 -0.10089408 0.039623873 0.23283655 -233.88629 0 1075300 -233.88629 -233.88629 -0.0071314538 0.18905406 -0.086344427 -0.124104 -233.88629 0 1075400 -233.88629 -233.88629 -0.26364662 -0.57000134 -0.26169093 0.0407524 -233.88629 0 1075500 -233.88629 -233.88629 -0.011650514 -0.021111897 0.022212577 -0.036052222 -233.88629 0 1075600 -233.88629 -233.88629 0.0006273966 0.0018770926 -0.0033815274 0.0033866246 -233.88629 0 1075700 -233.88629 -233.88629 -0.00010290388 -0.00042591459 -0.00022283122 0.00034003416 -233.88629 0 1075800 -233.88629 -233.88629 7.4666193e-06 5.8015739e-06 4.6627868e-06 1.1935497e-05 -233.88629 0 1075900 -233.88629 -233.88629 2.6177108e-09 2.9352114e-09 6.3289003e-09 -1.4109794e-09 -233.88629 0 1075956 -233.88629 -233.88629 7.2465532e-09 8.2509362e-09 6.241075e-09 7.2476484e-09 -233.88629 0 Loop time of 13.8855 on 1 procs for 968 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 = -233.885729427 -233.886291299 -233.886291299 Force two-norm initial, final = 0.600243 2.77517e-11 Force max component initial, final = 0.400441 1.79971e-11 Final line search alpha, max atom move = 1 1.79971e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.375 | 12.375 | 12.375 | 0.0 | 89.12 Neigh | 0.30977 | 0.30977 | 0.30977 | 0.0 | 2.23 Comm | 0.45085 | 0.45085 | 0.45085 | 0.0 | 3.25 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.043735 | 0.043735 | 0.043735 | 0.0 | 0.31 Other | | 0.7063 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27762 ave 27762 max 27762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27762 Ave neighs/atom = 239.328 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 : 1075956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075956 -233.82291 -233.82291 65.313206 118.4197 -169.97732 247.49724 -233.82291 0 1076000 -233.82461 -233.82461 2.4708566 2.9644632 -0.36392465 4.8120313 -233.82461 0 1076100 -233.8247 -233.8247 -0.22439178 0.17453342 1.3233543 -2.171063 -233.8247 0 1076200 -233.8247 -233.8247 0.30526949 0.21301141 -0.61372773 1.3165248 -233.8247 0 1076300 -233.82471 -233.82471 -0.35052598 -0.51729755 -0.15682065 -0.37745974 -233.82471 0 1076400 -233.82471 -233.82471 0.0018738295 -0.0148955 0.015845558 0.0046714298 -233.82471 0 1076500 -233.82471 -233.82471 0.0011737425 -0.0030017576 0.018084244 -0.011561259 -233.82471 0 1076600 -233.82471 -233.82471 -0.0006108255 -0.00054450969 -3.9698694e-05 -0.0012482681 -233.82471 0 1076700 -233.82471 -233.82471 3.9971464e-06 0.00013608585 0.00016240994 -0.00028650435 -233.82471 0 1076800 -233.82471 -233.82471 4.6248841e-08 3.9040708e-08 6.10248e-08 3.8681014e-08 -233.82471 0 1076900 -233.82471 -233.82471 -1.8226392e-09 -1.8965439e-09 -3.6605701e-09 8.9196415e-11 -233.82471 0 Loop time of 13.9425 on 1 procs for 944 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 = -233.822908065 -233.824706428 -233.824706428 Force two-norm initial, final = 0.716509 1.17711e-11 Force max component initial, final = 0.539986 7.99004e-12 Final line search alpha, max atom move = 1 7.99004e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.202 | 12.202 | 12.202 | 0.0 | 87.52 Neigh | 0.61481 | 0.61481 | 0.61481 | 0.0 | 4.41 Comm | 0.30126 | 0.30126 | 0.30126 | 0.0 | 2.16 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.023297 | 0.023297 | 0.023297 | 0.0 | 0.17 Other | | 0.8005 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27745 ave 27745 max 27745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27745 Ave neighs/atom = 239.181 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 : 1076900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076900 -233.73042 -233.73042 93.647416 66.104922 -149.84219 364.67951 -233.73042 0 1077000 -233.73408 -233.73408 -8.1159163 -2.8934192 -5.9961067 -15.458223 -233.73408 0 1077100 -233.73414 -233.73414 12.591411 12.356934 11.493305 13.923993 -233.73414 0 1077200 -233.73415 -233.73415 0.16594792 0.20453614 0.63681998 -0.34351235 -233.73415 0 1077300 -233.73415 -233.73415 0.25733085 0.58910097 0.37848331 -0.19559173 -233.73415 0 1077400 -233.73415 -233.73415 -0.0246728 -0.046013344 -0.092356758 0.064351701 -233.73415 0 1077500 -233.73415 -233.73415 0.0035809901 -0.0087448044 -0.036757134 0.056244909 -233.73415 0 1077562 -233.73415 -233.73415 0.0098040161 0.012836091 0.019413665 -0.0028377078 -233.73415 0 Loop time of 10.2202 on 1 procs for 662 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 = -233.73041758 -233.734150286 -233.734150286 Force two-norm initial, final = 0.894127 5.16013e-05 Force max component initial, final = 0.795773 4.23816e-05 Final line search alpha, max atom move = 1 4.23816e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2624 | 8.2624 | 8.2624 | 0.0 | 80.84 Neigh | 0.81051 | 0.81051 | 0.81051 | 0.0 | 7.93 Comm | 0.24983 | 0.24983 | 0.24983 | 0.0 | 2.44 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.021776 | 0.021776 | 0.021776 | 0.0 | 0.21 Other | | 0.8755 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27739 ave 27739 max 27739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27739 Ave neighs/atom = 239.129 Neighbor list builds = 150 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 : 1077562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077562 -233.6145 -233.6145 115.34023 13.110839 -131.79911 464.70895 -233.6145 0 1077600 -233.62 -233.62 -2.2377519 -11.442044 20.077989 -15.3492 -233.62 0 1077700 -233.6204 -233.6204 -2.3130396 -6.454675 3.198653 -3.6830967 -233.6204 0 1077800 -233.62041 -233.62041 -0.39484205 -1.2720188 0.78011849 -0.69262583 -233.62041 0 1077900 -233.62041 -233.62041 0.99518482 0.50535821 0.51335059 1.9668456 -233.62041 0 1078000 -233.62041 -233.62041 -0.018795565 0.011076961 -0.038059392 -0.029404264 -233.62041 0 1078100 -233.62041 -233.62041 -0.00089955672 0.0042231125 -0.0030764623 -0.0038453203 -233.62041 0 1078200 -233.62041 -233.62041 -0.0019900172 0.0013685586 -0.0082055424 0.00086693218 -233.62041 0 1078300 -233.62041 -233.62041 2.2416945e-05 -8.8256475e-05 -0.00011055899 0.0002660663 -233.62041 0 1078400 -233.62041 -233.62041 -7.4787327e-09 -6.4221812e-10 -1.3254715e-08 -8.5392648e-09 -233.62041 0 1078500 -233.62041 -233.62041 1.3495677e-09 1.9953255e-12 8.4545945e-10 3.2012483e-09 -233.62041 0 1078517 -233.62041 -233.62041 -1.3133056e-09 -1.0143434e-09 -1.1626433e-09 -1.76293e-09 -233.62041 0 Loop time of 14.1227 on 1 procs for 955 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 = -233.614499048 -233.620410362 -233.620410362 Force two-norm initial, final = 1.08378 7.4197e-12 Force max component initial, final = 1.01428 3.847e-12 Final line search alpha, max atom move = 1 3.847e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.114 | 12.114 | 12.114 | 0.0 | 85.78 Neigh | 0.56933 | 0.56933 | 0.56933 | 0.0 | 4.03 Comm | 0.51078 | 0.51078 | 0.51078 | 0.0 | 3.62 Output | 0.022108 | 0.022108 | 0.022108 | 0.0 | 0.16 Modify | 0.0019596 | 0.0019596 | 0.0019596 | 0.0 | 0.01 Other | | 0.9042 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27748 ave 27748 max 27748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27748 Ave neighs/atom = 239.207 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078517 -233.48366 -233.48366 138.01215 -33.069497 -101.65397 548.75992 -233.48366 0 1078600 -233.49117 -233.49117 2.6421616 55.876906 -19.364278 -28.586142 -233.49117 0 1078700 -233.49136 -233.49136 0.67607766 0.72527473 1.4229018 -0.11994355 -233.49136 0 1078800 -233.49136 -233.49136 0.36426146 1.3003393 -0.81252465 0.60496969 -233.49136 0 1078900 -233.49136 -233.49136 0.028515586 0.10023146 0.033797652 -0.048482356 -233.49136 0 1079000 -233.49136 -233.49136 -0.016071509 -0.035879064 0.0087951327 -0.021130594 -233.49136 0 1079100 -233.49136 -233.49136 -0.00029173494 0.0079204823 0.00085329482 -0.009648982 -233.49136 0 1079200 -233.49136 -233.49136 0.00072880466 0.00082650207 0.00070526987 0.00065464204 -233.49136 0 1079300 -233.49136 -233.49136 -1.3223849e-08 -3.1822312e-08 -1.858214e-08 1.0732906e-08 -233.49136 0 1079379 -233.49136 -233.49136 -1.8748481e-09 -2.2182252e-09 -2.3585158e-09 -1.0478033e-09 -233.49136 0 Loop time of 12.7668 on 1 procs for 862 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 = -233.483664874 -233.491357531 -233.491357531 Force two-norm initial, final = 1.25406 1.13992e-11 Force max component initial, final = 1.19809 5.15142e-12 Final line search alpha, max atom move = 1 5.15142e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.788 | 10.788 | 10.788 | 0.0 | 84.50 Neigh | 0.50401 | 0.50401 | 0.50401 | 0.0 | 3.95 Comm | 0.36293 | 0.36293 | 0.36293 | 0.0 | 2.84 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.060146 | 0.060146 | 0.060146 | 0.0 | 0.47 Other | | 1.051 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27705 ave 27705 max 27705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27705 Ave neighs/atom = 238.836 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079379 -233.34657 -233.34657 147.81714 -70.871507 -79.138701 593.46164 -233.34657 0 1079400 -233.35408 -233.35408 15.541225 9.0077712 30.728984 6.8869185 -233.35408 0 1079500 -233.35522 -233.35522 -2.0603874 -2.8995764 0.94242095 -4.2240066 -233.35522 0 1079600 -233.35524 -233.35524 0.0033791751 -0.04439855 0.01868795 0.035848125 -233.35524 0 1079700 -233.35524 -233.35524 -0.058008263 -0.11064225 -0.023349946 -0.040032596 -233.35524 0 1079800 -233.35524 -233.35524 -0.0030341799 -0.0025437818 -0.0025703164 -0.0039884415 -233.35524 0 1079900 -233.35524 -233.35524 0.00021508904 0.00040688332 -6.0889144e-05 0.00029927295 -233.35524 0 1080000 -233.35524 -233.35524 -5.1642562e-05 2.1468871e-07 -3.0195597e-05 -0.00012494678 -233.35524 0 Loop time of 9.43412 on 1 procs for 621 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 = -233.346570571 -233.355242861 -233.355242861 Force two-norm initial, final = 1.35207 2.81176e-07 Force max component initial, final = 1.29614 2.72835e-07 Final line search alpha, max atom move = 1 2.72835e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7173 | 7.7173 | 7.7173 | 0.0 | 81.80 Neigh | 0.71085 | 0.71085 | 0.71085 | 0.0 | 7.53 Comm | 0.32338 | 0.32338 | 0.32338 | 0.0 | 3.43 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 0.01 Other | | 0.681 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 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 : 1080000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080000 -233.21074 -233.21074 147.6903 -100.47823 -59.964846 603.51397 -233.21074 0 1080100 -233.21948 -233.21948 2.2026024 3.0431243 4.0376979 -0.47301491 -233.21948 0 1080200 -233.21952 -233.21952 -0.33070195 -0.25225795 -0.41887261 -0.3209753 -233.21952 0 1080300 -233.21952 -233.21952 -0.47158978 -0.3831971 -0.65202233 -0.37954991 -233.21952 0 1080400 -233.21952 -233.21952 -0.0015105966 -0.018645032 0.0067098877 0.0074033547 -233.21952 0 1080500 -233.21952 -233.21952 0.0011161955 0.0016926041 0.0012901263 0.00036585601 -233.21952 0 1080600 -233.21952 -233.21952 5.2868918e-05 7.3136843e-05 4.4607579e-05 4.0862332e-05 -233.21952 0 1080700 -233.21952 -233.21952 1.5162126e-06 3.0637354e-06 7.6911123e-07 7.1579104e-07 -233.21952 0 1080800 -233.21952 -233.21952 -4.3930455e-08 -2.3491034e-08 -6.7862757e-08 -4.0437575e-08 -233.21952 0 1080852 -233.21952 -233.21952 -2.3207469e-09 -2.4308965e-09 9.6275318e-10 -5.4940975e-09 -233.21952 0 Loop time of 12.6399 on 1 procs for 852 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 = -233.210740765 -233.219517011 -233.219517011 Force two-norm initial, final = 1.37819 1.91887e-11 Force max component initial, final = 1.31862 1.2002e-11 Final line search alpha, max atom move = 1 1.2002e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.773 | 10.773 | 10.773 | 0.0 | 85.23 Neigh | 0.66059 | 0.66059 | 0.66059 | 0.0 | 5.23 Comm | 0.26748 | 0.26748 | 0.26748 | 0.0 | 2.12 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.038515 | 0.038515 | 0.038515 | 0.0 | 0.30 Other | | 0.8997 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27656 ave 27656 max 27656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27656 Ave neighs/atom = 238.414 Neighbor list builds = 112 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 : 1080852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080852 -233.08221 -233.08221 141.20342 -115.88444 -45.039696 584.53439 -233.08221 0 1080900 -233.08995 -233.08995 -8.965747 34.92788 -54.45644 -7.3686817 -233.08995 0 1081000 -233.09022 -233.09022 -1.9637111 -1.7101991 -1.5826826 -2.5982518 -233.09022 0 1081100 -233.09023 -233.09023 -0.042816412 0.40467825 0.024737366 -0.55786485 -233.09023 0 1081200 -233.09023 -233.09023 0.10715673 0.10676662 0.43116979 -0.21646622 -233.09023 0 1081300 -233.09023 -233.09023 0.00060395736 0.00018889784 0.0056622331 -0.0040392589 -233.09023 0 1081400 -233.09023 -233.09023 -0.0041137715 -0.0056808554 0.00039947579 -0.0070599348 -233.09023 0 1081500 -233.09023 -233.09023 -1.9339725e-06 -1.2066721e-05 -1.4993859e-05 2.1258662e-05 -233.09023 0 1081600 -233.09023 -233.09023 -3.1634136e-07 -3.578385e-06 -4.0425617e-06 6.6719226e-06 -233.09023 0 1081653 -233.09023 -233.09023 -5.2512733e-09 -3.0572076e-09 -8.6250068e-09 -4.0716054e-09 -233.09023 0 Loop time of 11.8987 on 1 procs for 801 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 = -233.082209063 -233.09023036 -233.09023036 Force two-norm initial, final = 1.33936 2.57468e-11 Force max component initial, final = 1.27769 1.88594e-11 Final line search alpha, max atom move = 1 1.88594e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.238 | 10.238 | 10.238 | 0.0 | 86.04 Neigh | 0.58553 | 0.58553 | 0.58553 | 0.0 | 4.92 Comm | 0.19287 | 0.19287 | 0.19287 | 0.0 | 1.62 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.042532 | 0.042532 | 0.042532 | 0.0 | 0.36 Other | | 0.8399 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27636 ave 27636 max 27636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27636 Ave neighs/atom = 238.241 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081653 -233.10045 -233.10045 -10.796798 -0.80993465 13.111278 -44.691737 -233.10045 0 1081700 -233.1005 -233.1005 -2.2236633 -0.031171381 -3.477832 -3.1619866 -233.1005 0 1081800 -233.1005 -233.1005 -0.14911818 -0.14235263 -0.1135332 -0.1914687 -233.1005 0 1081900 -233.1005 -233.1005 -0.068143846 -0.58079404 0.094174597 0.28218791 -233.1005 0 1082000 -233.1005 -233.1005 0.14648655 0.029747367 0.31152903 0.098183243 -233.1005 0 1082100 -233.1005 -233.1005 0.043446209 0.076886177 0.0057700402 0.04768241 -233.1005 0 1082200 -233.1005 -233.1005 -0.019745192 -0.053268908 0.027789052 -0.03375572 -233.1005 0 1082300 -233.1005 -233.1005 -0.006420831 0.026836072 0.014464513 -0.060563078 -233.1005 0 1082400 -233.1005 -233.1005 -0.0018625675 -0.0030099277 0.027087949 -0.029665724 -233.1005 0 1082500 -233.1005 -233.1005 -0.00011919407 0.0010385755 0.0008464763 -0.002242634 -233.1005 0 1082600 -233.1005 -233.1005 0.00046046481 0.00025504554 0.0017033115 -0.00057696264 -233.1005 0 1082700 -233.1005 -233.1005 0.00048426623 0.00092989878 0.00044821612 7.4683782e-05 -233.1005 0 1082800 -233.1005 -233.1005 2.8233057e-09 -1.0518576e-07 6.1654723e-08 5.2000952e-08 -233.1005 0 1082900 -233.1005 -233.1005 2.3624877e-08 1.3878101e-08 1.8664727e-08 3.8331802e-08 -233.1005 0 1083000 -233.1005 -233.1005 2.1076085e-09 -1.576722e-09 7.9083178e-09 -8.7704784e-12 -233.1005 0 1083083 -233.1005 -233.1005 2.7146663e-11 -1.7566318e-10 -1.2729073e-10 3.843939e-10 -233.1005 0 Loop time of 20.265 on 1 procs for 1430 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 = -233.100454396 -233.100504176 -233.100504176 Force two-norm initial, final = 0.104291 1.45604e-12 Force max component initial, final = 0.0977287 8.40571e-13 Final line search alpha, max atom move = 1 8.40571e-13 Iterations, force evaluations = 1430 2860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.543 | 18.543 | 18.543 | 0.0 | 91.50 Neigh | 0.1188 | 0.1188 | 0.1188 | 0.0 | 0.59 Comm | 0.41934 | 0.41934 | 0.41934 | 0.0 | 2.07 Output | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.00 Modify | 0.0031307 | 0.0031307 | 0.0031307 | 0.0 | 0.02 Other | | 1.181 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27632 ave 27632 max 27632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27632 Ave neighs/atom = 238.207 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 : 1083083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083083 -232.97583 -232.97583 130.30009 -120.60399 -30.722354 542.22662 -232.97583 0 1083100 -232.98151 -232.98151 -15.217822 -15.097735 -20.695416 -9.8603141 -232.98151 0 1083200 -232.98258 -232.98258 -1.300406 -1.9543175 -3.8051361 1.8582356 -232.98258 0 1083300 -232.98259 -232.98259 -2.0918337 -2.1237388 0.69885322 -4.8506155 -232.98259 0 1083400 -232.98259 -232.98259 -0.021808328 0.2187029 0.17577618 -0.45990406 -232.98259 0 1083500 -232.98259 -232.98259 0.0937914 0.23679766 0.12073574 -0.076159195 -232.98259 0 1083600 -232.98259 -232.98259 0.025481173 0.06411157 -0.032357361 0.044689311 -232.98259 0 1083700 -232.98259 -232.98259 -0.0028242044 -0.0073254785 0.0037584077 -0.0049055423 -232.98259 0 1083800 -232.98259 -232.98259 -2.0594349e-05 -0.0019526425 0.0023358693 -0.00044500985 -232.98259 0 1083900 -232.98259 -232.98259 1.0189191e-08 9.1752839e-07 -1.2253533e-06 3.3839247e-07 -232.98259 0 1084000 -232.98259 -232.98259 1.9399281e-08 4.2048241e-08 9.8840648e-09 6.2655363e-09 -232.98259 0 1084070 -232.98259 -232.98259 -1.2496776e-09 -9.585052e-10 -5.1353466e-10 -2.2769928e-09 -232.98259 0 Loop time of 14.7199 on 1 procs for 987 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 = -232.975827018 -232.982594423 -232.982594423 Force two-norm initial, final = 1.24629 7.92987e-12 Force max component initial, final = 1.18566 4.97842e-12 Final line search alpha, max atom move = 1 4.97842e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.752 | 12.752 | 12.752 | 0.0 | 86.63 Neigh | 0.77357 | 0.77357 | 0.77357 | 0.0 | 5.26 Comm | 0.42043 | 0.42043 | 0.42043 | 0.0 | 2.86 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.00 Modify | 0.018373 | 0.018373 | 0.018373 | 0.0 | 0.12 Other | | 0.7554 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27612 ave 27612 max 27612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27612 Ave neighs/atom = 238.034 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084070 -232.87281 -232.87281 120.11208 -110.8851 -22.555575 493.77692 -232.87281 0 1084100 -232.8777 -232.8777 44.484914 39.493569 75.267169 18.694005 -232.8777 0 1084200 -232.87824 -232.87824 8.0754867 11.912295 12.562121 -0.24795595 -232.87824 0 1084300 -232.87825 -232.87825 -0.62693177 -0.27522621 -1.2142095 -0.39135964 -232.87825 0 1084400 -232.87826 -232.87826 0.54847057 -0.13930386 0.9680497 0.81666588 -232.87826 0 1084500 -232.87826 -232.87826 -0.008947907 0.0062775778 0.018853094 -0.051974393 -232.87826 0 1084600 -232.87826 -232.87826 -0.001812329 -0.00073749922 -0.0010211077 -0.0036783802 -232.87826 0 1084700 -232.87826 -232.87826 -0.0020849973 -0.0017970087 -0.001739276 -0.0027187072 -232.87826 0 1084800 -232.87826 -232.87826 -4.2100111e-05 -2.1720187e-05 -4.6374988e-05 -5.8205158e-05 -232.87826 0 1084900 -232.87826 -232.87826 1.0151987e-07 6.6555578e-07 5.932378e-07 -9.5423397e-07 -232.87826 0 1084947 -232.87826 -232.87826 -1.8718861e-09 -1.7035047e-08 1.493411e-08 -3.5147213e-09 -232.87826 0 Loop time of 13.1523 on 1 procs for 877 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 = -232.872809849 -232.878255715 -232.878255715 Force two-norm initial, final = 1.13411 6.97585e-11 Force max component initial, final = 1.08014 3.72834e-11 Final line search alpha, max atom move = 1 3.72834e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.287 | 11.287 | 11.287 | 0.0 | 85.81 Neigh | 0.7478 | 0.7478 | 0.7478 | 0.0 | 5.69 Comm | 0.35004 | 0.35004 | 0.35004 | 0.0 | 2.66 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.00 Modify | 0.0017943 | 0.0017943 | 0.0017943 | 0.0 | 0.01 Other | | 0.7658 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27578 ave 27578 max 27578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27578 Ave neighs/atom = 237.741 Neighbor list builds = 134 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084947 -232.78527 -232.78527 106.61737 -97.428748 -14.447905 431.72877 -232.78527 0 1085000 -232.78922 -232.78922 18.012662 14.318658 15.960357 23.75897 -232.78922 0 1085100 -232.78934 -232.78934 1.2260771 1.2323016 2.1561281 0.28980167 -232.78934 0 1085200 -232.78935 -232.78935 -0.066484202 -0.47209422 -0.57276333 0.84540494 -232.78935 0 1085300 -232.78935 -232.78935 -0.009709038 0.14376507 0.14791633 -0.32080852 -232.78935 0 1085400 -232.78935 -232.78935 -0.0012219086 0.00024000362 -0.004562171 0.00065644157 -232.78935 0 1085500 -232.78935 -232.78935 -4.5136556e-05 0.00018678372 -0.00076304885 0.00044085546 -232.78935 0 1085600 -232.78935 -232.78935 -7.155366e-07 5.552039e-07 -9.6126021e-06 6.9107884e-06 -232.78935 0 1085700 -232.78935 -232.78935 1.7031107e-06 1.7179624e-06 1.7612625e-06 1.6301073e-06 -232.78935 0 1085755 -232.78935 -232.78935 1.6899087e-09 -7.095899e-09 6.3842304e-09 5.7813946e-09 -232.78935 0 Loop time of 11.9499 on 1 procs for 808 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 = -232.785266445 -232.789348219 -232.789348219 Force two-norm initial, final = 0.990753 4.74714e-11 Force max component initial, final = 0.944755 1.55351e-11 Final line search alpha, max atom move = 1 1.55351e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.536 | 10.536 | 10.536 | 0.0 | 88.17 Neigh | 0.44106 | 0.44106 | 0.44106 | 0.0 | 3.69 Comm | 0.20052 | 0.20052 | 0.20052 | 0.0 | 1.68 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.001832 | 0.001832 | 0.001832 | 0.0 | 0.02 Other | | 0.7704 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27599 ave 27599 max 27599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27599 Ave neighs/atom = 237.922 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 : 1085755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085755 -232.71419 -232.71419 81.231442 -88.414871 -11.971736 344.08093 -232.71419 0 1085800 -232.71675 -232.71675 1.7916988 6.1543324 -3.9776812 3.1984451 -232.71675 0 1085900 -232.71685 -232.71685 -0.59338539 -0.15402074 -0.19199672 -1.4341387 -232.71685 0 1086000 -232.71686 -232.71686 0.0025661397 0.66476408 -0.13230363 -0.52476203 -232.71686 0 1086100 -232.71686 -232.71686 -0.26998419 -0.25128378 -0.27504197 -0.28362682 -232.71686 0 1086200 -232.71686 -232.71686 0.18316166 0.23819782 0.17654843 0.13473873 -232.71686 0 1086300 -232.71686 -232.71686 -0.0025448946 0.0027041051 -0.0050900406 -0.0052487482 -232.71686 0 1086400 -232.71686 -232.71686 -3.9848952e-05 -7.2136324e-05 0.00065007415 -0.00069748469 -232.71686 0 1086500 -232.71686 -232.71686 -2.7395493e-05 -1.9571104e-05 -2.3613903e-05 -3.9001471e-05 -232.71686 0 1086600 -232.71686 -232.71686 -1.1558073e-06 -9.2145059e-07 -1.3534785e-06 -1.1924929e-06 -232.71686 0 1086676 -232.71686 -232.71686 -8.6902434e-10 -4.8931685e-09 -2.2706802e-10 2.5131635e-09 -232.71686 0 Loop time of 13.5208 on 1 procs for 921 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 = -232.714188619 -232.716857337 -232.716857337 Force two-norm initial, final = 0.795887 1.29232e-11 Force max component initial, final = 0.753209 1.07153e-11 Final line search alpha, max atom move = 1 1.07153e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.917 | 11.917 | 11.917 | 0.0 | 88.14 Neigh | 0.47861 | 0.47861 | 0.47861 | 0.0 | 3.54 Comm | 0.25291 | 0.25291 | 0.25291 | 0.0 | 1.87 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0019188 | 0.0019188 | 0.0019188 | 0.0 | 0.01 Other | | 0.8699 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27666 ave 27666 max 27666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27666 Ave neighs/atom = 238.5 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 : 1086676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086676 -232.65994 -232.65994 58.30449 -78.615848 -11.328984 264.8583 -232.65994 0 1086700 -232.66133 -232.66133 -2.0936431 -5.5101722 -2.2520036 1.4812464 -232.66133 0 1086800 -232.6615 -232.6615 0.42826742 0.2537655 0.28981103 0.74122572 -232.6615 0 1086900 -232.6615 -232.6615 -0.047982587 0.0049641424 -0.24277917 0.093867271 -232.6615 0 1087000 -232.6615 -232.6615 -0.011251202 0.17230289 -0.204081 -0.0019754982 -232.6615 0 1087100 -232.6615 -232.6615 0.064728807 0.017498827 0.099767494 0.0769201 -232.6615 0 1087200 -232.6615 -232.6615 -0.0017759775 -0.0013799275 -0.0029255739 -0.0010224311 -232.6615 0 1087300 -232.6615 -232.6615 2.0998907e-08 3.6193676e-08 -4.7932342e-08 7.4735386e-08 -232.6615 0 1087400 -232.6615 -232.6615 5.9373675e-09 5.1746231e-09 6.8996482e-09 5.7378313e-09 -232.6615 0 1087405 -232.6615 -232.6615 -4.961013e-10 -1.1496347e-09 -4.1851044e-10 7.9841251e-11 -232.6615 0 Loop time of 10.8617 on 1 procs for 729 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 = -232.659937588 -232.661503851 -232.661503851 Force two-norm initial, final = 0.618679 6.52344e-12 Force max component initial, final = 0.579941 2.51799e-12 Final line search alpha, max atom move = 1 2.51799e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4834 | 9.4834 | 9.4834 | 0.0 | 87.31 Neigh | 0.37886 | 0.37886 | 0.37886 | 0.0 | 3.49 Comm | 0.33435 | 0.33435 | 0.33435 | 0.0 | 3.08 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.01792 | 0.01792 | 0.01792 | 0.0 | 0.16 Other | | 0.6468 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27656 ave 27656 max 27656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27656 Ave neighs/atom = 238.414 Neighbor list builds = 92 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 : 1087405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087405 -232.62282 -232.62282 40.189673 -52.02192 -6.6386903 179.22963 -232.62282 0 1087500 -232.62355 -232.62355 -0.42518567 -1.692097 0.37999059 0.036549357 -232.62355 0 1087600 -232.62356 -232.62356 0.0060554933 2.0875713 0.12602616 -2.195431 -232.62356 0 1087700 -232.62356 -232.62356 -0.015042812 -0.11261833 0.16434527 -0.09685538 -232.62356 0 1087783 -232.62356 -232.62356 -1.2584522e-05 0.00021604128 -6.2762245e-05 -0.0001910326 -232.62356 0 Loop time of 5.8248 on 1 procs for 378 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 = -232.622816096 -232.623555589 -232.623555589 Force two-norm initial, final = 0.418194 2.25875e-06 Force max component initial, final = 0.392526 5.85679e-07 Final line search alpha, max atom move = 1 5.85679e-07 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.857 | 4.857 | 4.857 | 0.0 | 83.38 Neigh | 0.42991 | 0.42991 | 0.42991 | 0.0 | 7.38 Comm | 0.14565 | 0.14565 | 0.14565 | 0.0 | 2.50 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.01 Other | | 0.3914 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27660 ave 27660 max 27660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27660 Ave neighs/atom = 238.448 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 : 1087783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087783 -232.60275 -232.60275 23.134256 -26.52176 -2.0446838 97.969211 -232.60275 0 1087800 -232.60294 -232.60294 2.0644844 5.0613429 -6.0024382 7.1345486 -232.60294 0 1087900 -232.60298 -232.60298 0.061384995 0.15497936 0.22497208 -0.19579646 -232.60298 0 1088000 -232.60298 -232.60298 7.3350334e-05 0.011180549 0.0091621976 -0.020122696 -232.60298 0 1088100 -232.60298 -232.60298 -0.00048253944 -0.00094724446 0.0011797917 -0.0016801656 -232.60298 0 1088200 -232.60298 -232.60298 -1.3776147e-05 -2.016491e-05 -1.17227e-05 -9.4408304e-06 -232.60298 0 1088300 -232.60298 -232.60298 1.0081942e-08 1.3792674e-08 -3.1107189e-08 4.7560341e-08 -232.60298 0 1088394 -232.60298 -232.60298 -3.0974855e-09 7.0694465e-10 -1.2059918e-09 -8.7934092e-09 -232.60298 0 Loop time of 8.88099 on 1 procs for 611 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 = -232.602747644 -232.602976579 -232.602976579 Force two-norm initial, final = 0.227505 1.95416e-11 Force max component initial, final = 0.214589 1.92607e-11 Final line search alpha, max atom move = 1 1.92607e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7618 | 7.7618 | 7.7618 | 0.0 | 87.40 Neigh | 0.15476 | 0.15476 | 0.15476 | 0.0 | 1.74 Comm | 0.24176 | 0.24176 | 0.24176 | 0.0 | 2.72 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.01 Other | | 0.7211 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27638 ave 27638 max 27638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27638 Ave neighs/atom = 238.259 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 : 1088394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088394 -232.59988 -232.59988 5.1816743 -0.7510543 -0.16250564 16.458583 -232.59988 0 1088400 -232.59989 -232.59989 0.36775129 1.0880152 0.47313645 -0.4578978 -232.59989 0 1088500 -232.59989 -232.59989 0.65659322 0.00038708559 1.169385 0.80000754 -232.59989 0 1088600 -232.59989 -232.59989 0.47546997 0.14914638 0.70144336 0.57582017 -232.59989 0 1088700 -232.59989 -232.59989 0.065660486 0.01679395 0.12053526 0.059652252 -232.59989 0 1088800 -232.5999 -232.5999 -0.0076258151 -0.0086094465 -0.0040367641 -0.010231235 -232.5999 0 Loop time of 5.84084 on 1 procs for 406 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 = -232.599878207 -232.59989507 -232.59989507 Force two-norm initial, final = 0.0383855 4.27333e-05 Force max component initial, final = 0.0360533 2.2412e-05 Final line search alpha, max atom move = 1 2.2412e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0612 | 5.0612 | 5.0612 | 0.0 | 86.65 Neigh | 0.054373 | 0.054373 | 0.054373 | 0.0 | 0.93 Comm | 0.19308 | 0.19308 | 0.19308 | 0.0 | 3.31 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.01 Other | | 0.5312 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27625 ave 27625 max 27625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27625 Ave neighs/atom = 238.147 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 : 1088800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088800 -232.61421 -232.61421 -14.259808 21.387687 1.6465539 -65.813666 -232.61421 0 1088900 -232.61433 -232.61433 0.40431163 2.9901561 -3.9003543 2.1231331 -232.61433 0 1089000 -232.61433 -232.61433 0.11456068 -0.26683044 0.22945913 0.38105336 -232.61433 0 1089100 -232.61433 -232.61433 0.08830717 -0.2742428 0.22027819 0.31888612 -232.61433 0 1089200 -232.61433 -232.61433 -0.078874489 -0.12315107 -0.015536125 -0.097936269 -232.61433 0 1089300 -232.61433 -232.61433 0.071330861 0.060457652 0.058796644 0.094738287 -232.61433 0 1089400 -232.61433 -232.61433 0.00044955612 -0.0017179429 0.0020119055 0.0010547058 -232.61433 0 1089446 -232.61433 -232.61433 -0.00040430546 -0.00075443579 -8.632231e-05 -0.00037215828 -232.61433 0 Loop time of 9.31394 on 1 procs for 646 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 = -232.61421442 -232.614330354 -232.614330354 Force two-norm initial, final = 0.155378 2.07718e-06 Force max component initial, final = 0.14417 1.65253e-06 Final line search alpha, max atom move = 1 1.65253e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2921 | 8.2921 | 8.2921 | 0.0 | 89.03 Neigh | 0.20667 | 0.20667 | 0.20667 | 0.0 | 2.22 Comm | 0.2816 | 0.2816 | 0.2816 | 0.0 | 3.02 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.017632 | 0.017632 | 0.017632 | 0.0 | 0.19 Other | | 0.5157 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27617 ave 27617 max 27617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27617 Ave neighs/atom = 238.078 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 : 1089446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089446 -232.64572 -232.64572 -36.693782 38.781299 0.92423847 -149.78688 -232.64572 0 1089500 -232.64623 -232.64623 -3.5506988 -7.0507136 -0.90186436 -2.6995183 -232.64623 0 1089600 -232.64625 -232.64625 -0.46570437 0.16148404 -0.59146422 -0.96713293 -232.64625 0 1089700 -232.64625 -232.64625 0.71971427 0.82458086 0.9125403 0.42202165 -232.64625 0 1089800 -232.64625 -232.64625 -0.048070965 -0.16862406 0.070145176 -0.045734012 -232.64625 0 1089900 -232.64625 -232.64625 0.010118162 -0.0090355146 -0.038308068 0.077698069 -232.64625 0 1090000 -232.64625 -232.64625 -0.00017032221 -0.00026016895 -0.00043845788 0.0001876602 -232.64625 0 1090100 -232.64625 -232.64625 -1.72604e-07 -5.2989735e-06 -4.9588498e-06 9.7400113e-06 -232.64625 0 1090135 -232.64625 -232.64625 2.0726114e-06 -7.0197704e-06 1.6322051e-05 -3.0844465e-06 -232.64625 0 Loop time of 10.0486 on 1 procs for 689 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 = -232.645716572 -232.646247447 -232.646247447 Force two-norm initial, final = 0.346416 7.12555e-08 Force max component initial, final = 0.328104 3.57495e-08 Final line search alpha, max atom move = 1 3.57495e-08 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9412 | 8.9412 | 8.9412 | 0.0 | 88.98 Neigh | 0.32339 | 0.32339 | 0.32339 | 0.0 | 3.22 Comm | 0.13493 | 0.13493 | 0.13493 | 0.0 | 1.34 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.021833 | 0.021833 | 0.021833 | 0.0 | 0.22 Other | | 0.6269 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27633 ave 27633 max 27633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27633 Ave neighs/atom = 238.216 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 : 1090135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090135 -232.69433 -232.69433 -51.715291 66.245296 4.6323249 -226.02349 -232.69433 0 1090200 -232.69552 -232.69552 -14.048321 -25.610422 -16.410552 -0.12398731 -232.69552 0 1090300 -232.69555 -232.69555 -2.6668662 -1.2056526 -4.6805197 -2.1144264 -232.69555 0 1090400 -232.69555 -232.69555 -0.16869651 -0.71386144 -0.31400425 0.52177617 -232.69555 0 1090500 -232.69555 -232.69555 -9.5819781e-05 0.021434212 -0.012091382 -0.0096302891 -232.69555 0 1090600 -232.69555 -232.69555 0.002315014 0.0020004119 -0.011355396 0.016300026 -232.69555 0 1090700 -232.69555 -232.69555 0.00023160401 0.00013649098 0.00020814013 0.00035018091 -232.69555 0 1090800 -232.69555 -232.69555 -9.51233e-09 -3.6675451e-07 5.4573654e-07 -2.0751902e-07 -232.69555 0 1090900 -232.69555 -232.69555 1.7892041e-08 2.20928e-08 4.5427097e-08 -1.3843773e-08 -232.69555 0 1091000 -232.69555 -232.69555 3.4365494e-09 6.619775e-09 1.0704946e-08 -7.0150733e-09 -232.69555 0 1091008 -232.69555 -232.69555 -2.7190163e-09 -1.3095711e-08 -8.2018893e-09 1.3140551e-08 -232.69555 0 Loop time of 12.7153 on 1 procs for 873 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 = -232.694330957 -232.695551772 -232.695551772 Force two-norm initial, final = 0.527139 4.60458e-11 Force max component initial, final = 0.495035 2.87812e-11 Final line search alpha, max atom move = 1 2.87812e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.072 | 11.072 | 11.072 | 0.0 | 87.08 Neigh | 0.33712 | 0.33712 | 0.33712 | 0.0 | 2.65 Comm | 0.38101 | 0.38101 | 0.38101 | 0.0 | 3.00 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.0017765 | 0.0017765 | 0.0017765 | 0.0 | 0.01 Other | | 0.9226 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27634 ave 27634 max 27634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27634 Ave neighs/atom = 238.224 Neighbor list builds = 57 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 : 1091008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091008 -232.76 -232.76 -70.511002 79.028556 9.803639 -300.3652 -232.76 0 1091100 -232.76216 -232.76216 -0.2982483 -0.6464 -0.49177032 0.24342541 -232.76216 0 1091200 -232.76219 -232.76219 -0.21367353 -0.2848576 -2.7814988 2.4253358 -232.76219 0 1091300 -232.76219 -232.76219 -0.12024638 0.05936714 -0.35684723 -0.063259064 -232.76219 0 1091400 -232.76219 -232.76219 0.0033282101 0.007778957 0.004261477 -0.0020558036 -232.76219 0 1091500 -232.76219 -232.76219 4.2967383e-05 0.00052257188 -0.00057599912 0.00018232939 -232.76219 0 1091600 -232.76219 -232.76219 1.8165686e-05 -9.7994424e-05 -0.00020778247 0.00036027396 -232.76219 0 1091700 -232.76219 -232.76219 5.8874343e-07 8.6044745e-06 -1.0011848e-05 3.1736034e-06 -232.76219 0 1091800 -232.76219 -232.76219 -4.7001158e-09 -6.698095e-09 -1.6203022e-09 -5.7819503e-09 -232.76219 0 1091900 -232.76219 -232.76219 -2.3448907e-09 2.4430175e-09 -4.5517611e-10 -9.0225135e-09 -232.76219 0 1092000 -232.76219 -232.76219 1.7446773e-09 -5.8048044e-10 2.9189794e-09 2.8955328e-09 -232.76219 0 1092031 -232.76219 -232.76219 5.0435088e-10 4.9070438e-10 1.3575771e-10 8.8659056e-10 -232.76219 0 Loop time of 15.1827 on 1 procs for 1023 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 = -232.759997888 -232.762193206 -232.762193206 Force two-norm initial, final = 0.695478 2.61718e-12 Force max component initial, final = 0.657736 1.94152e-12 Final line search alpha, max atom move = 1 1.94152e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.358 | 13.358 | 13.358 | 0.0 | 87.98 Neigh | 0.64712 | 0.64712 | 0.64712 | 0.0 | 4.26 Comm | 0.26579 | 0.26579 | 0.26579 | 0.0 | 1.75 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.022599 | 0.022599 | 0.022599 | 0.0 | 0.15 Other | | 0.8885 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27639 ave 27639 max 27639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27639 Ave neighs/atom = 238.267 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092031 -232.84219 -232.84219 -91.443628 87.587611 13.034761 -374.95325 -232.84219 0 1092100 -232.84545 -232.84545 -0.31744434 6.8138544 -12.402506 4.6363189 -232.84545 0 1092200 -232.84556 -232.84556 5.6498039 3.9050149 3.7881321 9.2562648 -232.84556 0 1092300 -232.84556 -232.84556 0.61211197 0.0046123259 0.58418168 1.2475419 -232.84556 0 1092400 -232.84556 -232.84556 -0.095569023 0.0062392322 -0.24425811 -0.048688191 -232.84556 0 1092500 -232.84556 -232.84556 0.64397756 0.52167554 1.0299626 0.38029451 -232.84556 0 1092600 -232.84556 -232.84556 -0.0027561862 0.013133841 -0.0022842852 -0.019118114 -232.84556 0 1092700 -232.84556 -232.84556 -0.011986981 -0.0072914142 -0.010266357 -0.018403172 -232.84556 0 1092800 -232.84556 -232.84556 9.5953512e-05 0.00028552949 -1.6791239e-05 1.912228e-05 -232.84556 0 1092900 -232.84556 -232.84556 6.3099825e-05 -0.00014197717 0.00010283826 0.00022843838 -232.84556 0 1093000 -232.84556 -232.84556 2.7006877e-08 4.8292557e-08 1.2404648e-07 -9.1318403e-08 -232.84556 0 1093100 -232.84556 -232.84556 1.8842577e-08 -3.5908277e-09 -2.2841911e-08 8.296047e-08 -232.84556 0 1093168 -232.84556 -232.84556 -3.965316e-09 -6.0501687e-09 -4.6717781e-09 -1.1740011e-09 -232.84556 0 Loop time of 17.0381 on 1 procs for 1137 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 = -232.84218813 -232.845562319 -232.845562319 Force two-norm initial, final = 0.862053 2.37708e-11 Force max component initial, final = 0.820862 1.32396e-11 Final line search alpha, max atom move = 1 1.32396e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.83 | 14.83 | 14.83 | 0.0 | 87.04 Neigh | 0.72475 | 0.72475 | 0.72475 | 0.0 | 4.25 Comm | 0.50424 | 0.50424 | 0.50424 | 0.0 | 2.96 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0026066 | 0.0026066 | 0.0026066 | 0.0 | 0.02 Other | | 0.9757 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27548 ave 27548 max 27548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27548 Ave neighs/atom = 237.483 Neighbor list builds = 151 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093168 -232.94011 -232.94011 -102.32725 101.46621 21.265425 -429.71339 -232.94011 0 1093200 -232.9444 -232.9444 5.2731118 0.81019753 13.950034 1.0591039 -232.9444 0 1093300 -232.94471 -232.94471 -1.6378775 -6.1924871 -0.81525931 2.0941138 -232.94471 0 1093400 -232.94474 -232.94474 0.2189303 0.22388593 0.15907725 0.27382772 -232.94474 0 1093500 -232.94474 -232.94474 0.12329281 -0.095441761 0.06614454 0.39917565 -232.94474 0 1093600 -232.94474 -232.94474 -0.021131292 0.013616284 -0.062895492 -0.01411467 -232.94474 0 1093690 -232.94474 -232.94474 -0.026738028 -0.044968079 -0.020201295 -0.015044711 -232.94474 0 Loop time of 8.38451 on 1 procs for 522 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 = -232.940108217 -232.944737977 -232.944737977 Force two-norm initial, final = 0.989634 0.000119918 Force max component initial, final = 0.940451 9.83666e-05 Final line search alpha, max atom move = 1 9.83666e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7705 | 6.7705 | 6.7705 | 0.0 | 80.75 Neigh | 0.95835 | 0.95835 | 0.95835 | 0.0 | 11.43 Comm | 0.22582 | 0.22582 | 0.22582 | 0.0 | 2.69 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.021561 | 0.021561 | 0.021561 | 0.0 | 0.26 Other | | 0.4081 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27566 ave 27566 max 27566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27566 Ave neighs/atom = 237.638 Neighbor list builds = 159 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 : 1093690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093690 -233.05223 -233.05223 -116.25237 103.90137 22.966974 -475.62546 -233.05223 0 1093700 -233.05692 -233.05692 -26.883902 43.420218 -31.86995 -92.201974 -233.05692 0 1093800 -233.05809 -233.05809 -3.2221036 -2.4379637 -6.4184812 -0.80986595 -233.05809 0 1093900 -233.0581 -233.0581 -0.61740108 0.086394595 -0.37359207 -1.5650058 -233.0581 0 1094000 -233.0581 -233.0581 -0.58578674 0.15753041 -1.9229446 0.0080539393 -233.0581 0 1094100 -233.0581 -233.0581 0.019103227 0.12180546 0.34499404 -0.40948982 -233.0581 0 1094200 -233.0581 -233.0581 0.035184205 0.10818161 0.16105191 -0.16368091 -233.0581 0 1094300 -233.0581 -233.0581 -0.030849872 -0.089159299 -0.050901331 0.047511013 -233.0581 0 1094400 -233.0581 -233.0581 0.045887593 0.050286335 0.056966129 0.030410315 -233.0581 0 1094500 -233.0581 -233.0581 4.6866095e-06 -1.8153319e-07 8.1066715e-07 1.3430695e-05 -233.0581 0 1094600 -233.0581 -233.0581 4.815644e-10 -8.3508746e-08 1.9316424e-08 6.5637015e-08 -233.0581 0 1094632 -233.0581 -233.0581 -1.8691614e-09 -3.7043243e-09 -1.2161161e-09 -6.8704387e-10 -233.0581 0 Loop time of 13.9811 on 1 procs for 942 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 = -233.052232396 -233.058100602 -233.058100602 Force two-norm initial, final = 1.09196 1.08271e-11 Force max component initial, final = 1.04057 8.09981e-12 Final line search alpha, max atom move = 1 8.09981e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.138 | 12.138 | 12.138 | 0.0 | 86.81 Neigh | 0.5629 | 0.5629 | 0.5629 | 0.0 | 4.03 Comm | 0.44621 | 0.44621 | 0.44621 | 0.0 | 3.19 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.00 Modify | 0.0019758 | 0.0019758 | 0.0019758 | 0.0 | 0.01 Other | | 0.8321 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27574 ave 27574 max 27574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27574 Ave neighs/atom = 237.707 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094632 -233.17593 -233.17593 -128.59391 100.7498 31.727841 -518.25936 -233.17593 0 1094700 -233.18277 -233.18277 -19.234877 8.2638893 -21.290087 -44.678433 -233.18277 0 1094800 -233.18297 -233.18297 -0.91113219 0.53737497 -2.3807656 -0.89000596 -233.18297 0 1094900 -233.18297 -233.18297 0.35023817 -0.25602039 0.84941268 0.45732221 -233.18297 0 1095000 -233.18298 -233.18298 0.3130257 0.28574391 0.2606968 0.3926364 -233.18298 0 1095100 -233.18298 -233.18298 0.4042941 0.41286028 0.40055139 0.39947062 -233.18298 0 1095200 -233.18298 -233.18298 0.15451625 0.20773177 0.12109425 0.13472272 -233.18298 0 1095300 -233.18298 -233.18298 0.17465023 0.12592776 0.19201139 0.20601152 -233.18298 0 1095400 -233.18298 -233.18298 0.00089988569 0.00010728167 -0.0042682251 0.0068606005 -233.18298 0 1095500 -233.18298 -233.18298 0.0056210184 0.0094837401 0.0028505118 0.0045288034 -233.18298 0 1095584 -233.18298 -233.18298 0.00014058179 -0.00027411033 0.00016255941 0.00053329628 -233.18298 0 Loop time of 14.1063 on 1 procs for 952 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 = -233.175933227 -233.182975806 -233.182975806 Force two-norm initial, final = 1.18479 2.57449e-06 Force max component initial, final = 1.1334 1.16643e-06 Final line search alpha, max atom move = 1 1.16643e-06 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.374 | 12.374 | 12.374 | 0.0 | 87.72 Neigh | 0.51702 | 0.51702 | 0.51702 | 0.0 | 3.67 Comm | 0.35787 | 0.35787 | 0.35787 | 0.0 | 2.54 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.0020461 | 0.0020461 | 0.0020461 | 0.0 | 0.01 Other | | 0.8555 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27580 ave 27580 max 27580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27580 Ave neighs/atom = 237.759 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095584 -233.3077 -233.3077 -128.37273 96.255932 46.898957 -528.27307 -233.3077 0 1095600 -233.31422 -233.31422 12.140607 27.3522 29.177504 -20.107883 -233.31422 0 1095700 -233.31532 -233.31532 0.20820359 1.5692115 3.0321182 -3.9767189 -233.31532 0 1095800 -233.31539 -233.31539 1.8048939 2.1476349 2.1364023 1.1306445 -233.31539 0 1095900 -233.3154 -233.3154 0.21077009 0.75808958 -0.92503835 0.79925903 -233.3154 0 1096000 -233.3154 -233.3154 -0.17866131 -0.14431473 -0.42270018 0.031030992 -233.3154 0 1096100 -233.3154 -233.3154 0.042609266 0.061570788 0.023826538 0.042430473 -233.3154 0 1096200 -233.3154 -233.3154 -0.00060300839 -0.0094078672 -0.027386411 0.034985253 -233.3154 0 Loop time of 9.69522 on 1 procs for 616 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 = -233.307696926 -233.315396834 -233.315396834 Force two-norm initial, final = 1.20849 0.000101873 Force max component initial, final = 1.15483 7.64915e-05 Final line search alpha, max atom move = 1 7.64915e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0698 | 8.0698 | 8.0698 | 0.0 | 83.24 Neigh | 0.8724 | 0.8724 | 0.8724 | 0.0 | 9.00 Comm | 0.20075 | 0.20075 | 0.20075 | 0.0 | 2.07 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0013499 | 0.0013499 | 0.0013499 | 0.0 | 0.01 Other | | 0.5506 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27597 ave 27597 max 27597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27597 Ave neighs/atom = 237.905 Neighbor list builds = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096200 -233.44208 -233.44208 -127.95249 78.153268 63.212678 -525.22341 -233.44208 0 1096300 -233.44977 -233.44977 6.169123 12.435088 -1.7193259 7.7916067 -233.44977 0 1096400 -233.44988 -233.44988 1.9410792 0.84533283 -0.25283805 5.230743 -233.44988 0 1096500 -233.44989 -233.44989 -0.044038912 -0.77795961 -0.56616594 1.2120088 -233.44989 0 1096600 -233.44989 -233.44989 -0.12581086 -0.23977713 -0.078665335 -0.058990131 -233.44989 0 1096700 -233.44989 -233.44989 0.023094625 0.020043165 -0.05807985 0.10732056 -233.44989 0 1096800 -233.44989 -233.44989 0.0050376391 0.0072448164 0.003948703 0.0039193979 -233.44989 0 1096900 -233.44989 -233.44989 -0.00079666447 0.0005050503 -0.00076794152 -0.0021271022 -233.44989 0 1097000 -233.44989 -233.44989 -3.4800999e-06 -7.5373576e-06 -1.7953479e-05 1.5050537e-05 -233.44989 0 1097100 -233.44989 -233.44989 -2.1782412e-09 -5.8473816e-09 1.0289505e-09 -1.7162925e-09 -233.44989 0 1097193 -233.44989 -233.44989 5.2556924e-11 4.2493903e-10 -1.0052458e-09 7.3797759e-10 -233.44989 0 Loop time of 15.1471 on 1 procs for 993 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.442078648 -233.449886878 -233.449886878 Force two-norm initial, final = 1.19936 4.58018e-12 Force max component initial, final = 1.14769 2.19578e-12 Final line search alpha, max atom move = 1 2.19578e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.031 | 13.031 | 13.031 | 0.0 | 86.03 Neigh | 0.85496 | 0.85496 | 0.85496 | 0.0 | 5.64 Comm | 0.43411 | 0.43411 | 0.43411 | 0.0 | 2.87 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.022473 | 0.022473 | 0.022473 | 0.0 | 0.15 Other | | 0.8046 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27605 ave 27605 max 27605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27605 Ave neighs/atom = 237.974 Neighbor list builds = 175 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097193 -233.57221 -233.57221 -124.45051 46.203232 82.311214 -501.86598 -233.57221 0 1097200 -233.57697 -233.57697 20.690736 -17.878934 11.559116 68.392025 -233.57697 0 1097300 -233.5791 -233.5791 -1.3845049 -15.476224 -27.036042 38.358752 -233.5791 0 1097400 -233.57937 -233.57937 -10.457757 -10.770986 -23.566433 2.9641487 -233.57937 0 1097500 -233.57941 -233.57941 1.0270545 -0.10520466 3.1636322 0.022736066 -233.57941 0 1097600 -233.57941 -233.57941 -0.074115199 0.02067661 0.076757172 -0.31977938 -233.57941 0 1097700 -233.57941 -233.57941 -0.01401289 -0.083681756 -0.020634031 0.062277117 -233.57941 0 1097800 -233.57941 -233.57941 -0.050679575 0.13514691 -0.065009711 -0.22217592 -233.57941 0 1097900 -233.57941 -233.57941 0.0025555399 -0.00076477607 0.018582915 -0.010151519 -233.57941 0 1097941 -233.57941 -233.57941 0.010437564 0.030290867 -0.0016911731 0.0027129988 -233.57941 0 Loop time of 12.6982 on 1 procs for 748 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 = -233.572213258 -233.579414713 -233.579414713 Force two-norm initial, final = 1.14514 6.68476e-05 Force max component initial, final = 1.09623 6.61298e-05 Final line search alpha, max atom move = 1 6.61298e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.222 | 9.222 | 9.222 | 0.0 | 72.63 Neigh | 2.2553 | 2.2553 | 2.2553 | 0.0 | 17.76 Comm | 0.60464 | 0.60464 | 0.60464 | 0.0 | 4.76 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0015621 | 0.0015621 | 0.0015621 | 0.0 | 0.01 Other | | 0.6143 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27610 ave 27610 max 27610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27610 Ave neighs/atom = 238.017 Neighbor list builds = 349 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097941 -233.69 -233.69 -111.02839 6.7966664 104.24032 -444.12215 -233.69 0 1098000 -233.69557 -233.69557 -5.8211914 -12.147866 12.596932 -17.91264 -233.69557 0 1098100 -233.69579 -233.69579 -1.9175959 -3.8581385 -2.3688267 0.47417756 -233.69579 0 1098200 -233.69579 -233.69579 -0.25571635 0.73445799 -1.340949 -0.16065804 -233.69579 0 1098300 -233.6958 -233.6958 0.14365904 -0.1367779 0.42961958 0.13813544 -233.6958 0 1098398 -233.6958 -233.6958 -0.0032307368 -0.0048804294 -0.0056880995 0.00087631846 -233.6958 0 Loop time of 7.20927 on 1 procs for 457 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 = -233.689997666 -233.695795764 -233.695795764 Force two-norm initial, final = 1.02297 2.90442e-05 Force max component initial, final = 0.96975 1.24149e-05 Final line search alpha, max atom move = 1 1.24149e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.139 | 6.139 | 6.139 | 0.0 | 85.15 Neigh | 0.47881 | 0.47881 | 0.47881 | 0.0 | 6.64 Comm | 0.17966 | 0.17966 | 0.17966 | 0.0 | 2.49 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.021297 | 0.021297 | 0.021297 | 0.0 | 0.30 Other | | 0.3904 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27615 ave 27615 max 27615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27615 Ave neighs/atom = 238.06 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098398 -233.78707 -233.78707 -89.62049 -39.662548 129.69469 -358.89362 -233.78707 0 1098400 -233.78731 -233.78731 -44.846073 -56.732703 -69.055163 -8.7503509 -233.78731 0 1098500 -233.79091 -233.79091 -0.3005528 -1.6773042 -2.5323596 3.3080054 -233.79091 0 1098600 -233.79094 -233.79094 -0.29895778 2.3450488 0.055150309 -3.2970724 -233.79094 0 1098700 -233.79094 -233.79094 1.021873 0.63072968 1.7358246 0.69906471 -233.79094 0 1098800 -233.79094 -233.79094 -0.31496218 -0.42176269 -0.3654598 -0.15766404 -233.79094 0 1098900 -233.79094 -233.79094 -0.10201531 0.068001357 -0.30520516 -0.068842129 -233.79094 0 1099000 -233.79094 -233.79094 0.0085613948 -0.022406887 0.018304957 0.029786115 -233.79094 0 1099021 -233.79094 -233.79094 -0.0035717187 -0.0053727073 -0.0075023446 0.0021598956 -233.79094 0 Loop time of 9.55764 on 1 procs for 623 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 = -233.787065307 -233.790942494 -233.790942494 Force two-norm initial, final = 0.85887 2.47973e-05 Force max component initial, final = 0.78341 1.63696e-05 Final line search alpha, max atom move = 1 1.63696e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1691 | 8.1691 | 8.1691 | 0.0 | 85.47 Neigh | 0.69057 | 0.69057 | 0.69057 | 0.0 | 7.23 Comm | 0.23747 | 0.23747 | 0.23747 | 0.0 | 2.48 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0016625 | 0.0016625 | 0.0016625 | 0.0 | 0.02 Other | | 0.4585 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27623 ave 27623 max 27623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27623 Ave neighs/atom = 238.129 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 : 1099021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099021 -233.85656 -233.85656 -63.368386 -89.639425 152.34737 -252.8131 -233.85656 0 1099100 -233.85853 -233.85853 1.0592268 2.9991689 1.6655794 -1.487068 -233.85853 0 1099200 -233.85856 -233.85856 0.060591251 0.13472555 0.026925012 0.020123187 -233.85856 0 1099300 -233.85856 -233.85856 -0.0029072238 -0.070257755 0.071166979 -0.009630895 -233.85856 0 1099400 -233.85856 -233.85856 -0.0091839661 -0.0092529821 -0.0094878154 -0.0088111008 -233.85856 0 1099500 -233.85856 -233.85856 -5.1145248e-05 -0.00020767394 4.8367709e-05 5.870491e-06 -233.85856 0 1099600 -233.85856 -233.85856 -7.0227004e-07 -8.4744712e-07 -8.3154189e-07 -4.2782113e-07 -233.85856 0 1099700 -233.85856 -233.85856 -1.8336456e-07 4.2882825e-07 -3.1193321e-08 -9.4772862e-07 -233.85856 0 1099800 -233.85856 -233.85856 -4.9568166e-09 6.2617818e-08 -2.9336238e-08 -4.815203e-08 -233.85856 0 1099883 -233.85856 -233.85856 -1.8281402e-09 -3.1780724e-09 1.4104523e-08 -1.6410871e-08 -233.85856 0 Loop time of 12.6727 on 1 procs for 862 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 = -233.856559299 -233.858557932 -233.858557932 Force two-norm initial, final = 0.686843 4.87849e-11 Force max component initial, final = 0.551722 3.5819e-11 Final line search alpha, max atom move = 1 3.5819e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.137 | 11.137 | 11.137 | 0.0 | 87.88 Neigh | 0.36063 | 0.36063 | 0.36063 | 0.0 | 2.85 Comm | 0.30783 | 0.30783 | 0.30783 | 0.0 | 2.43 Output | 0.020774 | 0.020774 | 0.020774 | 0.0 | 0.16 Modify | 0.0030639 | 0.0030639 | 0.0030639 | 0.0 | 0.02 Other | | 0.8432 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27631 ave 27631 max 27631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27631 Ave neighs/atom = 238.198 Neighbor list builds = 70 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 : 1099883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099883 -233.89481 -233.89481 -38.144162 -142.24495 168.01862 -140.20616 -233.89481 0 1099900 -233.8954 -233.8954 0.54087428 -9.9104218 4.9574011 6.5756435 -233.8954 0 1100000 -233.8955 -233.8955 2.345525 3.9410315 -2.0262843 5.1218279 -233.8955 0 1100100 -233.89551 -233.89551 1.1408586 -0.13293479 2.6326215 0.92288903 -233.89551 0 1100200 -233.89551 -233.89551 -0.16664323 0.51623858 -0.19248363 -0.82368463 -233.89551 0 1100300 -233.89551 -233.89551 0.21367826 0.27802863 -0.65604993 1.0190561 -233.89551 0 1100400 -233.89551 -233.89551 -0.031154407 -0.17397776 0.033839686 0.046674853 -233.89551 0 1100500 -233.89551 -233.89551 0.0069147609 0.004667897 0.0096198492 0.0064565366 -233.89551 0 1100600 -233.89551 -233.89551 1.2629204e-05 1.2444362e-05 1.3703137e-05 1.1740115e-05 -233.89551 0 1100700 -233.89551 -233.89551 -1.0766701e-07 -4.0302326e-08 -1.7846723e-07 -1.0423147e-07 -233.89551 0 1100787 -233.89551 -233.89551 1.8170516e-09 3.6665911e-09 -1.0158131e-10 1.8861448e-09 -233.89551 0 Loop time of 13.6061 on 1 procs for 904 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 = -233.89480525 -233.895509855 -233.895509855 Force two-norm initial, final = 0.574616 1.08415e-11 Force max component initial, final = 0.366614 8.00156e-12 Final line search alpha, max atom move = 1 8.00156e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.636 | 11.636 | 11.636 | 0.0 | 85.52 Neigh | 0.68583 | 0.68583 | 0.68583 | 0.0 | 5.04 Comm | 0.36246 | 0.36246 | 0.36246 | 0.0 | 2.66 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0021467 | 0.0021467 | 0.0021467 | 0.0 | 0.02 Other | | 0.9195 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27637 ave 27637 max 27637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27637 Ave neighs/atom = 238.25 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100787 -233.90266 -233.90266 -7.3103186 -174.9426 179.71926 -26.707618 -233.90266 0 1100800 -233.90282 -233.90282 -0.79042706 -4.8633051 -0.079769554 2.5717935 -233.90282 0 1100900 -233.90283 -233.90283 1.3908422 2.9529805 1.3603549 -0.14080879 -233.90283 0 1101000 -233.90283 -233.90283 0.0039943285 0.0058054085 0.010377194 -0.0041996173 -233.90283 0 1101100 -233.90283 -233.90283 0.0072170355 -0.029675979 0.03367814 0.017648946 -233.90283 0 1101200 -233.90283 -233.90283 -1.2539124e-05 1.4508498e-05 -3.7543559e-05 -1.4582312e-05 -233.90283 0 1101300 -233.90283 -233.90283 -3.7283341e-10 -5.2134918e-09 6.4210445e-09 -2.3260529e-09 -233.90283 0 1101400 -233.90283 -233.90283 -6.1663417e-10 -3.7340805e-10 -1.4377259e-09 -3.876858e-11 -233.90283 0 1101488 -233.90283 -233.90283 8.1877477e-10 8.9722746e-10 2.5558322e-11 1.5335385e-09 -233.90283 0 Loop time of 10.0741 on 1 procs for 701 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 = -233.902655947 -233.902826219 -233.902826219 Force two-norm initial, final = 0.550721 4.20387e-12 Force max component initial, final = 0.392109 3.3459e-12 Final line search alpha, max atom move = 1 3.3459e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1485 | 9.1485 | 9.1485 | 0.0 | 90.81 Neigh | 0.099177 | 0.099177 | 0.099177 | 0.0 | 0.98 Comm | 0.16844 | 0.16844 | 0.16844 | 0.0 | 1.67 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.001457 | 0.001457 | 0.001457 | 0.0 | 0.01 Other | | 0.6562 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27629 ave 27629 max 27629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27629 Ave neighs/atom = 238.181 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 : 1101488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101488 -233.88518 -233.88518 17.531077 -196.88022 182.14663 67.326826 -233.88518 0 1101500 -233.88544 -233.88544 -2.8179404 -3.949577 -2.3803176 -2.1239265 -233.88544 0 1101600 -233.88547 -233.88547 -0.22780852 1.2311502 -1.6527561 -0.26181968 -233.88547 0 1101700 -233.88547 -233.88547 -0.64018171 -1.1448386 -0.87831433 0.10260785 -233.88547 0 1101800 -233.88547 -233.88547 -0.30493303 0.48341813 -0.74657634 -0.65164087 -233.88547 0 1101900 -233.88547 -233.88547 -0.10938501 -0.25322894 0.11447809 -0.18940418 -233.88547 0 1102000 -233.88547 -233.88547 -0.087561511 -0.14287599 -0.073773719 -0.04603482 -233.88547 0 1102100 -233.88547 -233.88547 -0.0020758364 0.00094241664 -0.0031094696 -0.0040604563 -233.88547 0 1102187 -233.88547 -233.88547 0.0083480011 0.0093263157 0.0020238454 0.013693842 -233.88547 0 Loop time of 10.1467 on 1 procs for 699 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 = -233.885184573 -233.885470366 -233.885470366 Force two-norm initial, final = 0.604549 3.70522e-05 Force max component initial, final = 0.429543 2.98754e-05 Final line search alpha, max atom move = 1 2.98754e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9952 | 8.9952 | 8.9952 | 0.0 | 88.65 Neigh | 0.22282 | 0.22282 | 0.22282 | 0.0 | 2.20 Comm | 0.26061 | 0.26061 | 0.26061 | 0.0 | 2.57 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.021839 | 0.021839 | 0.021839 | 0.0 | 0.22 Other | | 0.646 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27618 ave 27618 max 27618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27618 Ave neighs/atom = 238.086 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 : 1102187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102187 -233.85008 -233.85008 35.543484 -202.95888 175.01232 134.57702 -233.85008 0 1102200 -233.85063 -233.85063 8.3830049 -0.3455382 19.540222 5.954331 -233.85063 0 1102300 -233.85074 -233.85074 -3.2303604 -6.4905771 -3.179545 -0.02095906 -233.85074 0 1102400 -233.85074 -233.85074 0.12848136 0.57372677 -0.27456255 0.08627986 -233.85074 0 1102500 -233.85074 -233.85074 0.040223235 -0.28839657 0.40132519 0.0077410914 -233.85074 0 1102600 -233.85074 -233.85074 -5.9917787e-05 0.025216814 -0.020363107 -0.0050334598 -233.85074 0 1102651 -233.85074 -233.85074 8.7736669e-05 -6.3064218e-05 0.00045075019 -0.00012447596 -233.85074 0 Loop time of 6.96029 on 1 procs for 464 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 = -233.850080782 -233.850738569 -233.850738569 Force two-norm initial, final = 0.658327 4.21594e-06 Force max component initial, final = 0.442823 1.03196e-06 Final line search alpha, max atom move = 1 1.03196e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9028 | 5.9028 | 5.9028 | 0.0 | 84.81 Neigh | 0.36113 | 0.36113 | 0.36113 | 0.0 | 5.19 Comm | 0.17423 | 0.17423 | 0.17423 | 0.0 | 2.50 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.01 Other | | 0.521 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27795 ave 27795 max 27795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27795 Ave neighs/atom = 239.612 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 : 1102651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102651 -233.80577 -233.80577 42.86071 -199.85608 158.68954 169.74867 -233.80577 0 1102700 -233.80665 -233.80665 -1.222177 18.640091 -7.2778236 -15.028798 -233.80665 0 1102800 -233.8067 -233.8067 -0.0083052032 0.82501684 -1.1032826 0.25335014 -233.8067 0 1102900 -233.8067 -233.8067 -0.080148922 -0.13619511 -0.044508641 -0.059743012 -233.8067 0 1103000 -233.8067 -233.8067 -0.014351522 -0.0031065287 -0.082128018 0.042179979 -233.8067 0 1103100 -233.8067 -233.8067 -0.0046013527 9.5545973e-05 -0.0066681207 -0.0072314834 -233.8067 0 1103200 -233.8067 -233.8067 -1.1512259e-05 -7.6877865e-05 1.3726285e-05 2.8614801e-05 -233.8067 0 1103300 -233.8067 -233.8067 1.6092791e-08 7.0503275e-09 9.0363646e-09 3.2191682e-08 -233.8067 0 1103400 -233.8067 -233.8067 -2.426719e-09 -2.3372275e-09 -1.9377857e-09 -3.0051437e-09 -233.8067 0 Loop time of 11.0731 on 1 procs for 749 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 = -233.805770571 -233.806703294 -233.806703294 Force two-norm initial, final = 0.675012 9.81049e-12 Force max component initial, final = 0.436091 6.55671e-12 Final line search alpha, max atom move = 1 6.55671e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5538 | 9.5538 | 9.5538 | 0.0 | 86.28 Neigh | 0.42469 | 0.42469 | 0.42469 | 0.0 | 3.84 Comm | 0.30159 | 0.30159 | 0.30159 | 0.0 | 2.72 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0015717 | 0.0015717 | 0.0015717 | 0.0 | 0.01 Other | | 0.7911 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27796 ave 27796 max 27796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27796 Ave neighs/atom = 239.621 Neighbor list builds = 87 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 : 1103400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103400 -233.75975 -233.75975 45.140128 -181.56757 138.44316 178.54479 -233.75975 0 1103500 -233.76072 -233.76072 -2.9434769 3.8967249 -7.1922277 -5.534928 -233.76072 0 1103600 -233.76073 -233.76073 -0.27903709 -0.12783345 -0.45148641 -0.2577914 -233.76073 0 1103700 -233.76073 -233.76073 -0.30212038 -0.21573048 -0.46403626 -0.22659442 -233.76073 0 1103800 -233.76073 -233.76073 -0.017595512 -0.017757837 0.00087770617 -0.035906405 -233.76073 0 1103900 -233.76073 -233.76073 -0.0020480303 -0.0056746406 -0.0051591866 0.0046897362 -233.76073 0 1104000 -233.76073 -233.76073 8.0060028e-05 -7.8900269e-06 0.00013640651 0.0001116636 -233.76073 0 1104031 -233.76073 -233.76073 -9.3260381e-06 -3.9332967e-05 5.3053114e-06 6.0495418e-06 -233.76073 0 Loop time of 9.54697 on 1 procs for 631 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 = -233.759753862 -233.760732627 -233.760732627 Force two-norm initial, final = 0.639726 1.08289e-07 Force max component initial, final = 0.396225 8.58685e-08 Final line search alpha, max atom move = 1 8.58685e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.349 | 8.349 | 8.349 | 0.0 | 87.45 Neigh | 0.4189 | 0.4189 | 0.4189 | 0.0 | 4.39 Comm | 0.30842 | 0.30842 | 0.30842 | 0.0 | 3.23 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.021729 | 0.021729 | 0.021729 | 0.0 | 0.23 Other | | 0.4488 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27806 ave 27806 max 27806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27806 Ave neighs/atom = 239.707 Neighbor list builds = 89 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 : 1104031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104031 -233.7179 -233.7179 39.532611 -149.72653 110.03988 158.28448 -233.7179 0 1104100 -233.71867 -233.71867 0.55325507 0.91532696 -3.9732981 4.7177363 -233.71867 0 1104200 -233.71868 -233.71868 -0.50678012 -0.24073353 -0.69218191 -0.58742492 -233.71868 0 1104300 -233.71868 -233.71868 0.021637934 0.027435295 0.065710928 -0.028232422 -233.71868 0 1104400 -233.71868 -233.71868 -0.0015731998 0.024950605 0.05065838 -0.080328584 -233.71868 0 1104500 -233.71868 -233.71868 -0.00045983487 -0.0005400368 -0.00045483109 -0.00038463671 -233.71868 0 1104596 -233.71868 -233.71868 -3.3955764e-05 -7.6996357e-05 6.171491e-05 -8.6585846e-05 -233.71868 0 Loop time of 8.31862 on 1 procs for 565 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 = -233.717899803 -233.718683972 -233.718683972 Force two-norm initial, final = 0.539842 2.87414e-07 Force max component initial, final = 0.345453 1.88958e-07 Final line search alpha, max atom move = 1 1.88958e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1416 | 7.1416 | 7.1416 | 0.0 | 85.85 Neigh | 0.36528 | 0.36528 | 0.36528 | 0.0 | 4.39 Comm | 0.20743 | 0.20743 | 0.20743 | 0.0 | 2.49 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.01 Other | | 0.6029 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27818 ave 27818 max 27818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27818 Ave neighs/atom = 239.81 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 : 1104596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104596 -233.68448 -233.68448 35.252405 -110.46032 83.406715 132.81081 -233.68448 0 1104600 -233.68478 -233.68478 -110.9766 -199.53082 -127.92318 -5.4757985 -233.68478 0 1104700 -233.685 -233.685 -0.77652791 1.5210599 -0.2809889 -3.5696548 -233.685 0 1104800 -233.685 -233.685 -0.38017934 0.19033503 -0.85709163 -0.47378142 -233.685 0 1104900 -233.685 -233.685 0.01672416 -0.20379001 0.50005204 -0.24608955 -233.685 0 1105000 -233.685 -233.685 0.065932893 0.045648097 0.28801949 -0.13586891 -233.685 0 1105100 -233.685 -233.685 0.0050471265 0.0028690008 0.041973223 -0.029700844 -233.685 0 1105200 -233.685 -233.685 0.0016161418 0.0072224153 -0.025823923 0.023449933 -233.685 0 1105300 -233.685 -233.685 0.0026625348 0.11282118 -0.010594514 -0.094239063 -233.685 0 1105400 -233.685 -233.685 0.00010257604 5.9519199e-05 0.00017316779 7.504114e-05 -233.685 0 1105500 -233.685 -233.685 -7.3869376e-08 -3.6350595e-08 -2.300369e-08 -1.6225384e-07 -233.685 0 1105501 -233.685 -233.685 5.3765493e-08 9.4315438e-08 1.0399943e-07 -3.7018393e-08 -233.685 0 Loop time of 13.18 on 1 procs for 905 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 = -233.684484893 -233.684998736 -233.684998736 Force two-norm initial, final = 0.424584 3.17611e-10 Force max component initial, final = 0.289887 2.26996e-10 Final line search alpha, max atom move = 1 2.26996e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.189 | 11.189 | 11.189 | 0.0 | 84.89 Neigh | 0.43229 | 0.43229 | 0.43229 | 0.0 | 3.28 Comm | 0.38753 | 0.38753 | 0.38753 | 0.0 | 2.94 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.00191 | 0.00191 | 0.00191 | 0.0 | 0.01 Other | | 1.169 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27821 ave 27821 max 27821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27821 Ave neighs/atom = 239.836 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105501 -233.66243 -233.66243 20.873999 -71.013293 51.317877 82.317412 -233.66243 0 1105600 -233.66264 -233.66264 0.37592712 -1.2085344 0.76798067 1.5683352 -233.66264 0 1105700 -233.66265 -233.66265 -0.6072878 -0.79363137 -0.32522268 -0.70300935 -233.66265 0 1105800 -233.66265 -233.66265 -0.55092278 -0.55942087 -1.0400965 -0.053250921 -233.66265 0 1105900 -233.66265 -233.66265 0.29318753 -0.20996268 1.0067412 0.082784104 -233.66265 0 1106000 -233.66265 -233.66265 -0.029441086 -0.016241978 0.0089212803 -0.081002561 -233.66265 0 1106066 -233.66265 -233.66265 -0.00074733517 -0.00031247325 -0.00023559473 -0.0016939375 -233.66265 0 Loop time of 8.17778 on 1 procs for 565 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.662431048 -233.662648541 -233.662648541 Force two-norm initial, final = 0.266527 6.19701e-06 Force max component initial, final = 0.17969 3.69757e-06 Final line search alpha, max atom move = 1 3.69757e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3019 | 7.3019 | 7.3019 | 0.0 | 89.29 Neigh | 0.16702 | 0.16702 | 0.16702 | 0.0 | 2.04 Comm | 0.19686 | 0.19686 | 0.19686 | 0.0 | 2.41 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.01 Other | | 0.5106 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27855 ave 27855 max 27855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27855 Ave neighs/atom = 240.129 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 : 1106066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106066 -233.65348 -233.65348 9.6506492 -27.535451 20.476449 36.01095 -233.65348 0 1106100 -233.65352 -233.65352 -0.42650014 -4.254624 4.2698112 -1.2946876 -233.65352 0 1106200 -233.65352 -233.65352 -0.00040047221 -0.028085005 -0.0020272481 0.028910837 -233.65352 0 1106300 -233.65352 -233.65352 0.022535796 0.028870307 -0.01904548 0.05778256 -233.65352 0 1106400 -233.65352 -233.65352 0.032838678 0.016590862 0.049464844 0.032460327 -233.65352 0 1106500 -233.65352 -233.65352 -1.2683539e-05 -0.00049828721 -0.00045790338 0.00091813997 -233.65352 0 1106600 -233.65352 -233.65352 -1.199602e-07 -5.7101447e-07 -1.8018559e-07 3.9131945e-07 -233.65352 0 1106700 -233.65352 -233.65352 -1.7473576e-08 1.0157009e-07 -7.1309305e-08 -8.2681513e-08 -233.65352 0 1106800 -233.65352 -233.65352 5.8708908e-09 1.1718165e-08 -1.0748343e-08 1.6642851e-08 -233.65352 0 1106884 -233.65352 -233.65352 6.3129651e-10 5.1328313e-10 8.2082744e-10 5.5977894e-10 -233.65352 0 Loop time of 11.6304 on 1 procs for 818 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 = -233.653478324 -233.653521832 -233.653521832 Force two-norm initial, final = 0.110524 3.38931e-12 Force max component initial, final = 0.0786127 1.79189e-12 Final line search alpha, max atom move = 1 1.79189e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.677 | 10.677 | 10.677 | 0.0 | 91.80 Neigh | 0.052374 | 0.052374 | 0.052374 | 0.0 | 0.45 Comm | 0.23318 | 0.23318 | 0.23318 | 0.0 | 2.00 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.022035 | 0.022035 | 0.022035 | 0.0 | 0.19 Other | | 0.6455 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27861 ave 27861 max 27861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27861 Ave neighs/atom = 240.181 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 : 1106884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106884 -233.65841 -233.65841 -2.4147965 18.399619 -10.582868 -15.06114 -233.65841 0 1106900 -233.65842 -233.65842 -0.60504432 0.059480527 -1.2048409 -0.66977262 -233.65842 0 1107000 -233.65842 -233.65842 -0.0042314045 -0.23920664 0.32118671 -0.09467428 -233.65842 0 1107100 -233.65842 -233.65842 0.03555302 -0.00086785866 0.15086325 -0.043336328 -233.65842 0 1107200 -233.65842 -233.65842 0.089479943 0.12756195 0.10949011 0.031387765 -233.65842 0 1107300 -233.65842 -233.65842 0.00043520303 -0.0012488554 0.0069624907 -0.0044080262 -233.65842 0 1107400 -233.65842 -233.65842 2.6696608e-05 -0.0001166316 0.00023865271 -4.1931287e-05 -233.65842 0 1107500 -233.65842 -233.65842 1.6490066e-05 4.3680767e-06 2.5347774e-05 1.9754346e-05 -233.65842 0 1107600 -233.65842 -233.65842 -6.9718105e-06 -4.3756198e-06 -9.8179241e-06 -6.7218875e-06 -233.65842 0 1107700 -233.65842 -233.65842 -1.5635166e-09 8.5240828e-09 -1.6509506e-09 -1.1563682e-08 -233.65842 0 1107800 -233.65842 -233.65842 1.1909265e-10 1.9179899e-10 3.7157e-10 -2.0609104e-10 -233.65842 0 1107900 -233.65842 -233.65842 3.8850294e-09 5.5581386e-09 7.4197524e-09 -1.3228029e-09 -233.65842 0 1108000 -233.65842 -233.65842 2.9308076e-10 4.517907e-10 4.7633843e-10 -4.8886853e-11 -233.65842 0 1108005 -233.65842 -233.65842 -7.0911142e-10 -8.6689435e-10 -1.1826083e-10 -1.1421791e-09 -233.65842 0 Loop time of 15.8871 on 1 procs for 1121 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 = -233.658411153 -233.658424495 -233.658424495 Force two-norm initial, final = 0.0580503 3.80467e-12 Force max component initial, final = 0.0401678 2.49349e-12 Final line search alpha, max atom move = 1 2.49349e-12 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.283 | 14.283 | 14.283 | 0.0 | 89.90 Neigh | 0.067956 | 0.067956 | 0.067956 | 0.0 | 0.43 Comm | 0.38057 | 0.38057 | 0.38057 | 0.0 | 2.40 Output | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.00 Modify | 0.0022864 | 0.0022864 | 0.0022864 | 0.0 | 0.01 Other | | 1.153 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 1108005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108005 -233.67686 -233.67686 -14.811995 62.709651 -40.218936 -66.926699 -233.67686 0 1108100 -233.67701 -233.67701 -1.2398534 -2.7942472 -0.093566749 -0.83174637 -233.67701 0 1108200 -233.67701 -233.67701 -0.52150596 0.96922967 -1.1084561 -1.4252914 -233.67701 0 1108300 -233.67701 -233.67701 0.23434352 -0.028452958 1.4218656 -0.69038209 -233.67701 0 1108400 -233.67701 -233.67701 0.00055959129 0.0066281222 0.022449007 -0.027398355 -233.67701 0 1108500 -233.67701 -233.67701 0.0029273701 0.013843022 -0.0006897733 -0.0043711383 -233.67701 0 1108600 -233.67701 -233.67701 -0.0051040691 -0.028536289 0.047566778 -0.034342697 -233.67701 0 1108700 -233.67701 -233.67701 0.0028814724 -8.9011486e-05 0.0076512979 0.0010821309 -233.67701 0 1108756 -233.67701 -233.67701 -0.0014488073 -0.0061603389 0.0048037815 -0.0029898647 -233.67701 0 Loop time of 10.8514 on 1 procs for 751 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 = -233.676857583 -233.677010568 -233.677010568 Force two-norm initial, final = 0.221801 1.83133e-05 Force max component initial, final = 0.146105 1.34466e-05 Final line search alpha, max atom move = 1 1.34466e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.725 | 9.725 | 9.725 | 0.0 | 89.62 Neigh | 0.22856 | 0.22856 | 0.22856 | 0.0 | 2.11 Comm | 0.19913 | 0.19913 | 0.19913 | 0.0 | 1.84 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0015454 | 0.0015454 | 0.0015454 | 0.0 | 0.01 Other | | 0.6968 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 1108756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108756 -233.70726 -233.70726 -31.24724 92.970192 -70.196231 -116.51568 -233.70726 0 1108800 -233.70765 -233.70765 4.0977749 -6.3706137 1.1438743 17.520064 -233.70765 0 1108900 -233.70766 -233.70766 -0.87217759 -0.58552247 -1.7009804 -0.33002994 -233.70766 0 1109000 -233.70767 -233.70767 -0.18879646 -0.31355211 -0.16771131 -0.085125966 -233.70767 0 1109100 -233.70767 -233.70767 0.048550132 -0.10759397 0.2180771 0.035167265 -233.70767 0 1109200 -233.70767 -233.70767 0.03476576 0.026763976 0.050155785 0.02737752 -233.70767 0 1109202 -233.70767 -233.70767 -0.0002311033 0.003028354 0.0026431476 -0.0063648115 -233.70767 0 Loop time of 6.677 on 1 procs for 446 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 = -233.707257972 -233.707665271 -233.707665271 Force two-norm initial, final = 0.364931 3.72208e-05 Force max component initial, final = 0.254349 1.38948e-05 Final line search alpha, max atom move = 1 1.38948e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7271 | 5.7271 | 5.7271 | 0.0 | 85.77 Neigh | 0.28727 | 0.28727 | 0.28727 | 0.0 | 4.30 Comm | 0.18484 | 0.18484 | 0.18484 | 0.0 | 2.77 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.01 Other | | 0.4766 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27875 ave 27875 max 27875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27875 Ave neighs/atom = 240.302 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 : 1109202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109202 -233.74695 -233.74695 -42.883029 128.64666 -100.13338 -157.16237 -233.74695 0 1109300 -233.74766 -233.74766 0.6236972 0.48560815 0.92878611 0.45669734 -233.74766 0 1109400 -233.74767 -233.74767 0.22353492 0.085370403 0.57670532 0.0085290371 -233.74767 0 1109500 -233.74767 -233.74767 -0.20603585 -0.43903847 -0.26527427 0.086205201 -233.74767 0 1109600 -233.74767 -233.74767 0.0053412945 -0.033157992 0.0040301639 0.045151712 -233.74767 0 1109696 -233.74767 -233.74767 -0.0016089468 0.0018478482 -0.004100655 -0.0025740337 -233.74767 0 Loop time of 7.31776 on 1 procs for 494 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.746950837 -233.747669193 -233.747669193 Force two-norm initial, final = 0.500818 1.17726e-05 Force max component initial, final = 0.343052 8.95108e-06 Final line search alpha, max atom move = 1 8.95108e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2447 | 6.2447 | 6.2447 | 0.0 | 85.34 Neigh | 0.26944 | 0.26944 | 0.26944 | 0.0 | 3.68 Comm | 0.3101 | 0.3101 | 0.3101 | 0.0 | 4.24 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.01 Other | | 0.4924 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 1109696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109696 -233.79213 -233.79213 -45.250341 159.59098 -124.17807 -171.16393 -233.79213 0 1109700 -233.79259 -233.79259 90.007346 147.47067 -52.701628 175.253 -233.79259 0 1109800 -233.79304 -233.79304 1.7245886 3.898294 -1.9801733 3.255645 -233.79304 0 1109900 -233.79305 -233.79305 -0.17725913 -0.90945251 -0.21001527 0.58769037 -233.79305 0 1110000 -233.79305 -233.79305 -0.027193645 0.23968099 0.32195427 -0.64321619 -233.79305 0 1110100 -233.79305 -233.79305 -0.23917 -0.10057482 -0.10261945 -0.51431575 -233.79305 0 1110200 -233.79305 -233.79305 -0.00078311035 -0.0098542917 0.011081673 -0.0035767125 -233.79305 0 1110300 -233.79305 -233.79305 0.00073654977 -0.00040944861 -0.0038256681 0.006444766 -233.79305 0 1110400 -233.79305 -233.79305 -0.00010519671 0.00040195619 0.0012789654 -0.0019965117 -233.79305 0 1110422 -233.79305 -233.79305 2.9080879e-06 -5.0939418e-05 -5.2334838e-06 6.4897165e-05 -233.79305 0 Loop time of 10.8272 on 1 procs for 726 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 = -233.792126052 -233.793046292 -233.793046292 Force two-norm initial, final = 0.585352 3.08679e-07 Force max component initial, final = 0.373574 1.41653e-07 Final line search alpha, max atom move = 1 1.41653e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0545 | 9.0545 | 9.0545 | 0.0 | 83.63 Neigh | 0.57699 | 0.57699 | 0.57699 | 0.0 | 5.33 Comm | 0.42101 | 0.42101 | 0.42101 | 0.0 | 3.89 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.0014794 | 0.0014794 | 0.0014794 | 0.0 | 0.01 Other | | 0.7729 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 1110422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110422 -233.83748 -233.83748 -45.74944 186.03575 -147.79489 -175.48919 -233.83748 0 1110500 -233.83844 -233.83844 0.27103447 1.1902371 -0.018771467 -0.35836218 -233.83844 0 1110600 -233.83845 -233.83845 -0.061691466 -0.033205224 -0.038753152 -0.11311602 -233.83845 0 1110700 -233.83845 -233.83845 -0.07797981 -0.21195589 -0.059944334 0.037960789 -233.83845 0 1110800 -233.83845 -233.83845 0.028649267 -0.11184243 0.32038346 -0.12259322 -233.83845 0 1110900 -233.83845 -233.83845 0.0067210947 0.009418882 0.0026705168 0.0080738853 -233.83845 0 1111000 -233.83845 -233.83845 0.00029690847 0.0016078428 0.004346528 -0.0050636454 -233.83845 0 1111100 -233.83845 -233.83845 0.00039670492 0.00033879847 7.8607447e-05 0.00077270884 -233.83845 0 1111200 -233.83845 -233.83845 -2.3806083e-09 -2.0443913e-09 -1.0960102e-09 -4.0014235e-09 -233.83845 0 1111256 -233.83845 -233.83845 -5.2585065e-08 -1.0998996e-07 -7.4869246e-08 2.7104014e-08 -233.83845 0 Loop time of 12.1593 on 1 procs for 834 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 = -233.837480422 -233.838453048 -233.838453048 Force two-norm initial, final = 0.651036 2.98686e-10 Force max component initial, final = 0.405987 2.39928e-10 Final line search alpha, max atom move = 1 2.39928e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.495 | 10.495 | 10.495 | 0.0 | 86.31 Neigh | 0.37586 | 0.37586 | 0.37586 | 0.0 | 3.09 Comm | 0.33003 | 0.33003 | 0.33003 | 0.0 | 2.71 Output | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.00 Modify | 0.0017827 | 0.0017827 | 0.0017827 | 0.0 | 0.01 Other | | 0.9559 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 1111256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111256 -233.87625 -233.87625 -37.865209 195.93213 -165.26279 -144.26496 -233.87625 0 1111300 -233.87697 -233.87697 19.470294 28.761174 26.110271 3.5394371 -233.87697 0 1111400 -233.87701 -233.87701 1.3535443 3.2342101 2.0872198 -1.260797 -233.87701 0 1111500 -233.87701 -233.87701 0.05369505 0.32087299 0.1393196 -0.29910744 -233.87701 0 1111600 -233.87701 -233.87701 0.009021143 0.011875285 -0.053460014 0.068648157 -233.87701 0 1111700 -233.87701 -233.87701 -0.028717506 -0.037828872 0.041841883 -0.090165528 -233.87701 0 1111800 -233.87701 -233.87701 -0.0072089405 -0.0050867162 -0.02653196 0.0099918549 -233.87701 0 1111869 -233.87701 -233.87701 0.0022833773 0.00096013931 0.0029084984 0.0029814942 -233.87701 0 Loop time of 9.01822 on 1 procs for 613 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 = -233.876251641 -233.877009382 -233.877009382 Force two-norm initial, final = 0.646518 9.96821e-06 Force max component initial, final = 0.427535 6.5063e-06 Final line search alpha, max atom move = 1 6.5063e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9957 | 7.9957 | 7.9957 | 0.0 | 88.66 Neigh | 0.33087 | 0.33087 | 0.33087 | 0.0 | 3.67 Comm | 0.11679 | 0.11679 | 0.11679 | 0.0 | 1.30 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0013008 | 0.0013008 | 0.0013008 | 0.0 | 0.01 Other | | 0.5734 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27732 ave 27732 max 27732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27732 Ave neighs/atom = 239.069 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 : 1111869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111869 -233.9005 -233.9005 -23.295344 197.88703 -178.11992 -89.653136 -233.9005 0 1111900 -233.90088 -233.90088 0.44783217 5.5321941 2.7304764 -6.919174 -233.90088 0 1112000 -233.9009 -233.9009 -0.38482457 -0.030314982 -0.43301845 -0.69114028 -233.9009 0 1112100 -233.9009 -233.9009 0.094302113 0.13884015 -0.040598657 0.18466485 -233.9009 0 1112200 -233.9009 -233.9009 -0.0095368462 -0.025148848 0.045713539 -0.04917523 -233.9009 0 1112300 -233.9009 -233.9009 -0.015832347 0.02067092 -0.059483282 -0.0086846803 -233.9009 0 1112400 -233.9009 -233.9009 -0.012264699 -0.013798228 -0.0037929771 -0.019202893 -233.9009 0 1112500 -233.9009 -233.9009 -0.0028078446 0.017470023 0.0016477497 -0.027541307 -233.9009 0 1112600 -233.9009 -233.9009 -0.0091166317 0.0093686263 -0.013151903 -0.023566618 -233.9009 0 1112700 -233.9009 -233.9009 -0.00012226351 0.014335998 -0.0030829078 -0.011619881 -233.9009 0 1112800 -233.9009 -233.9009 0.012164497 0.013943792 0.015039904 0.0075097949 -233.9009 0 1112900 -233.9009 -233.9009 -0.0008055485 0.0031619738 8.1407111e-05 -0.0056600265 -233.9009 0 1113000 -233.9009 -233.9009 5.1291945e-05 -3.7424458e-05 -1.9752461e-05 0.00021105275 -233.9009 0 1113100 -233.9009 -233.9009 2.2358898e-08 -6.5118728e-07 7.4700625e-07 -2.8742274e-08 -233.9009 0 1113200 -233.9009 -233.9009 -1.6435047e-09 -4.2984038e-09 -3.5655335e-09 2.9334231e-09 -233.9009 0 1113229 -233.9009 -233.9009 4.9793151e-09 9.5749975e-09 5.9826951e-09 -6.1974747e-10 -233.9009 0 Loop time of 19.3737 on 1 procs for 1360 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 = -233.900504072 -233.900895883 -233.900895883 Force two-norm initial, final = 0.614956 2.69964e-11 Force max component initial, final = 0.431759 2.08824e-11 Final line search alpha, max atom move = 1 2.08824e-11 Iterations, force evaluations = 1360 2720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.375 | 17.375 | 17.375 | 0.0 | 89.68 Neigh | 0.22011 | 0.22011 | 0.22011 | 0.0 | 1.14 Comm | 0.54855 | 0.54855 | 0.54855 | 0.0 | 2.83 Output | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.01 Modify | 0.0031214 | 0.0031214 | 0.0031214 | 0.0 | 0.02 Other | | 1.226 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27768 ave 27768 max 27768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27768 Ave neighs/atom = 239.379 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 : 1113229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113229 -233.90226 -233.90226 1.4141268 185.83104 -181.37976 -0.20890349 -233.90226 0 1113300 -233.90241 -233.90241 0.66603962 -1.2887386 -0.65071314 3.9375706 -233.90241 0 1113400 -233.90242 -233.90242 0.36487932 1.6739016 0.61556116 -1.1948248 -233.90242 0 1113500 -233.90242 -233.90242 -0.10831108 -0.14177587 -0.14999333 -0.033164045 -233.90242 0 1113600 -233.90242 -233.90242 0.14494161 0.11766056 0.15243264 0.16473161 -233.90242 0 1113700 -233.90242 -233.90242 0.078848576 0.094729493 0.07219891 0.069617323 -233.90242 0 1113800 -233.90242 -233.90242 0.029732941 0.037478198 0.022673199 0.029047426 -233.90242 0 1113900 -233.90242 -233.90242 0.0019503937 0.0021376521 0.0016719392 0.0020415897 -233.90242 0 1114000 -233.90242 -233.90242 -5.6393113e-08 -1.9880791e-06 -2.2527308e-06 4.0716306e-06 -233.90242 0 1114004 -233.90242 -233.90242 6.6853382e-07 6.0174026e-07 7.2587082e-07 6.7799038e-07 -233.90242 0 Loop time of 11.0764 on 1 procs for 775 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.902259925 -233.902418781 -233.902418781 Force two-norm initial, final = 0.566758 8.5936e-09 Force max component initial, final = 0.405432 1.94666e-09 Final line search alpha, max atom move = 0.5 9.73332e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7439 | 9.7439 | 9.7439 | 0.0 | 87.97 Neigh | 0.1879 | 0.1879 | 0.1879 | 0.0 | 1.70 Comm | 0.23733 | 0.23733 | 0.23733 | 0.0 | 2.14 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0016136 | 0.0016136 | 0.0016136 | 0.0 | 0.01 Other | | 0.9053 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27765 ave 27765 max 27765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27765 Ave neighs/atom = 239.353 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 : 1114004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114004 -233.87526 -233.87526 27.031377 156.03731 -177.64815 102.70497 -233.87526 0 1114100 -233.8757 -233.8757 6.3995684 0.031239208 3.5140527 15.653413 -233.8757 0 1114200 -233.8757 -233.8757 -1.4214684 -2.7930054 -0.49431223 -0.97708756 -233.8757 0 1114300 -233.8757 -233.8757 0.042799048 0.24557637 0.067890873 -0.18507009 -233.8757 0 1114400 -233.8757 -233.8757 -0.014900586 0.49874274 0.047754965 -0.59119946 -233.8757 0 1114500 -233.8757 -233.8757 -0.0029034551 0.0092237056 -0.0069726438 -0.010961427 -233.8757 0 1114600 -233.8757 -233.8757 -0.00015539428 -0.00011438628 -1.6354227e-05 -0.00033544235 -233.8757 0 1114700 -233.8757 -233.8757 6.9704161e-08 2.5264216e-06 4.4787368e-06 -6.7960458e-06 -233.8757 0 1114800 -233.8757 -233.8757 7.5295259e-09 1.8937317e-08 -2.2684065e-09 5.9196671e-09 -233.8757 0 1114900 -233.8757 -233.8757 2.8842023e-09 -8.4718052e-09 7.1041258e-09 1.0020286e-08 -233.8757 0 1114917 -233.8757 -233.8757 -1.0078068e-09 -7.2461231e-10 -6.3837625e-10 -1.6604319e-09 -233.8757 0 Loop time of 13.1863 on 1 procs for 913 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 = -233.875260794 -233.875704252 -233.875704252 Force two-norm initial, final = 0.565457 5.06059e-12 Force max component initial, final = 0.38758 3.62241e-12 Final line search alpha, max atom move = 1 3.62241e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.717 | 11.717 | 11.717 | 0.0 | 88.86 Neigh | 0.26494 | 0.26494 | 0.26494 | 0.0 | 2.01 Comm | 0.2752 | 0.2752 | 0.2752 | 0.0 | 2.09 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.0018814 | 0.0018814 | 0.0018814 | 0.0 | 0.01 Other | | 0.9267 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27786 ave 27786 max 27786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27786 Ave neighs/atom = 239.534 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 : 1114917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114917 -233.81657 -233.81657 61.252896 115.93701 -163.69023 231.51191 -233.81657 0 1115000 -233.81809 -233.81809 -7.4767403 -8.0296233 -21.00199 6.601392 -233.81809 0 1115100 -233.81814 -233.81814 -0.26885787 0.25877942 -0.80323795 -0.26211507 -233.81814 0 1115200 -233.81815 -233.81815 0.11511143 0.10319595 0.16001093 0.082127406 -233.81815 0 1115300 -233.81815 -233.81815 -0.0056620503 -0.016747249 -0.0097764719 0.0095375704 -233.81815 0 1115364 -233.81815 -233.81815 -0.0036137901 -0.0055109734 -0.0015171288 -0.003813268 -233.81815 0 Loop time of 6.8918 on 1 procs for 447 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 = -233.816567554 -233.818145124 -233.818145124 Force two-norm initial, final = 0.679688 1.83172e-05 Force max component initial, final = 0.505128 1.20241e-05 Final line search alpha, max atom move = 1 1.20241e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8829 | 5.8829 | 5.8829 | 0.0 | 85.36 Neigh | 0.4692 | 0.4692 | 0.4692 | 0.0 | 6.81 Comm | 0.21193 | 0.21193 | 0.21193 | 0.0 | 3.08 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.041783 | 0.041783 | 0.041783 | 0.0 | 0.61 Other | | 0.2858 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27769 ave 27769 max 27769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27769 Ave neighs/atom = 239.388 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115364 -233.728 -233.728 87.883654 63.010199 -148.0243 348.66506 -233.728 0 1115400 -233.73114 -233.73114 -5.6844394 13.785173 25.33878 -56.17727 -233.73114 0 1115500 -233.73141 -233.73141 2.8812094 2.8049476 0.40639217 5.4322883 -233.73141 0 1115600 -233.73141 -233.73141 -0.14566193 -0.73945527 0.64104036 -0.33857087 -233.73141 0 1115700 -233.73141 -233.73141 -0.1436693 -0.22824455 -0.21020854 0.0074451858 -233.73141 0 1115800 -233.73141 -233.73141 0.13370406 0.12412433 0.074470094 0.20251775 -233.73141 0 1115900 -233.73141 -233.73141 -0.071252881 -0.110793 -0.062250402 -0.040715237 -233.73141 0 1116000 -233.73141 -233.73141 -0.090290309 -0.088793508 -0.028695058 -0.15338236 -233.73141 0 1116100 -233.73141 -233.73141 -0.00020294333 0.0088236401 -0.0018206279 -0.0076118422 -233.73141 0 1116200 -233.73141 -233.73141 -1.904741e-05 0.00015093831 -0.00019028849 -1.7792044e-05 -233.73141 0 1116208 -233.73141 -233.73141 -1.6003133e-05 -8.7853838e-06 -2.2750047e-05 -1.6473969e-05 -233.73141 0 Loop time of 12.4593 on 1 procs for 844 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 = -233.727999316 -233.73141298 -233.73141298 Force two-norm initial, final = 0.858654 1.16317e-07 Force max component initial, final = 0.760849 4.96655e-08 Final line search alpha, max atom move = 1 4.96655e-08 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.025 | 11.025 | 11.025 | 0.0 | 88.49 Neigh | 0.49018 | 0.49018 | 0.49018 | 0.0 | 3.93 Comm | 0.27497 | 0.27497 | 0.27497 | 0.0 | 2.21 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.022176 | 0.022176 | 0.022176 | 0.0 | 0.18 Other | | 0.6465 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27739 ave 27739 max 27739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27739 Ave neighs/atom = 239.129 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116208 -233.61539 -233.61539 116.02788 12.586491 -121.24115 456.73829 -233.61539 0 1116300 -233.62089 -233.62089 -16.635554 -22.062582 -31.685499 3.8414197 -233.62089 0 1116400 -233.62096 -233.62096 -1.9512797 -3.919683 0.05329169 -1.9874479 -233.62096 0 1116500 -233.62096 -233.62096 -0.65601702 0.012525277 -0.66131787 -1.3192585 -233.62096 0 1116600 -233.62096 -233.62096 0.0013342905 0.010958823 -0.0089167785 0.0019608269 -233.62096 0 1116700 -233.62096 -233.62096 -0.011230966 -0.0044618887 -0.017494997 -0.011736012 -233.62096 0 1116800 -233.62096 -233.62096 0.00033360601 9.4002667e-06 0.00049434355 0.0004970742 -233.62096 0 1116900 -233.62096 -233.62096 -2.0952309e-07 2.4908429e-07 -1.9357007e-07 -6.840835e-07 -233.62096 0 1117000 -233.62096 -233.62096 -1.2491986e-08 -1.2751933e-08 7.2680022e-09 -3.1992029e-08 -233.62096 0 1117080 -233.62096 -233.62096 -4.727178e-10 1.3791101e-10 -8.2566642e-11 -1.4734978e-09 -233.62096 0 Loop time of 13.0945 on 1 procs for 872 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 = -233.615392496 -233.620960484 -233.620960484 Force two-norm initial, final = 1.05991 5.73918e-12 Force max component initial, final = 0.996894 3.21547e-12 Final line search alpha, max atom move = 1 3.21547e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.271 | 11.271 | 11.271 | 0.0 | 86.07 Neigh | 0.65704 | 0.65704 | 0.65704 | 0.0 | 5.02 Comm | 0.344 | 0.344 | 0.344 | 0.0 | 2.63 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0018532 | 0.0018532 | 0.0018532 | 0.0 | 0.01 Other | | 0.8203 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27704 ave 27704 max 27704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27704 Ave neighs/atom = 238.828 Neighbor list builds = 125 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 : 1117080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117080 -233.48719 -233.48719 134.98681 -34.344833 -97.463659 536.76891 -233.48719 0 1117100 -233.49359 -233.49359 -10.254903 -2.4646979 -25.008066 -3.2919439 -233.49359 0 1117200 -233.49454 -233.49454 -1.0034752 -6.9352143 -0.75563308 4.6804219 -233.49454 0 1117300 -233.49457 -233.49457 -0.075989373 0.48536761 -0.77861262 0.065276889 -233.49457 0 1117400 -233.49457 -233.49457 -0.24156742 -1.4272545 0.68001255 0.022539723 -233.49457 0 1117500 -233.49457 -233.49457 -0.21014752 -0.26925918 -0.19336072 -0.16782266 -233.49457 0 1117600 -233.49457 -233.49457 -0.10567744 -0.037061362 -0.19815412 -0.081816833 -233.49457 0 1117700 -233.49457 -233.49457 -0.13442939 -0.052024709 -0.10904921 -0.24221424 -233.49457 0 1117800 -233.49457 -233.49457 0.0015751056 0.028954435 -0.020258321 -0.0039707979 -233.49457 0 1117900 -233.49457 -233.49457 4.1421275e-05 -1.1652472e-05 -4.4660124e-06 0.00014038231 -233.49457 0 1118000 -233.49457 -233.49457 5.5878829e-08 2.3305152e-07 -6.1852779e-07 5.5311276e-07 -233.49457 0 1118100 -233.49457 -233.49457 7.6890242e-08 1.2072231e-07 5.8591085e-08 5.1357334e-08 -233.49457 0 1118200 -233.49457 -233.49457 1.8820608e-09 3.3407589e-09 -2.4542505e-09 4.759674e-09 -233.49457 0 1118280 -233.49457 -233.49457 -6.1005148e-10 -1.0079893e-09 -9.7250003e-10 1.503349e-10 -233.49457 0 Loop time of 17.6377 on 1 procs for 1200 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 = -233.487192622 -233.494567837 -233.494567837 Force two-norm initial, final = 1.22617 4.09772e-12 Force max component initial, final = 1.17191 2.20179e-12 Final line search alpha, max atom move = 1 2.20179e-12 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.277 | 15.277 | 15.277 | 0.0 | 86.62 Neigh | 0.63319 | 0.63319 | 0.63319 | 0.0 | 3.59 Comm | 0.54752 | 0.54752 | 0.54752 | 0.0 | 3.10 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.0025246 | 0.0025246 | 0.0025246 | 0.0 | 0.01 Other | | 1.177 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 Neighbor list builds = 111 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118280 -233.35213 -233.35213 145.35555 -71.986888 -75.511983 583.56552 -233.35213 0 1118300 -233.35949 -233.35949 5.7775311 11.597846 1.6574722 4.0772756 -233.35949 0 1118400 -233.36049 -233.36049 1.0544406 1.2034842 1.0889424 0.87089526 -233.36049 0 1118500 -233.36053 -233.36053 -0.71254176 0.71756814 -0.18715935 -2.6680341 -233.36053 0 1118600 -233.36053 -233.36053 0.23760844 0.17435272 0.63414089 -0.095668301 -233.36053 0 1118700 -233.36053 -233.36053 -0.016753514 -0.09076033 -0.013552107 0.054051897 -233.36053 0 1118800 -233.36053 -233.36053 0.037532257 -0.030334513 0.023605578 0.11932571 -233.36053 0 1118900 -233.36053 -233.36053 0.0010237118 0.0038372571 0.0035609019 -0.0043270238 -233.36053 0 1119000 -233.36053 -233.36053 -9.486926e-08 -7.563702e-05 6.7298277e-05 8.054135e-06 -233.36053 0 1119100 -233.36053 -233.36053 4.6386003e-08 6.2974265e-08 -1.9702191e-09 7.8153963e-08 -233.36053 0 1119133 -233.36053 -233.36053 -7.6021596e-09 2.6127792e-08 -1.1790612e-08 -3.7143659e-08 -233.36053 0 Loop time of 12.7899 on 1 procs for 853 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 = -233.352130141 -233.360534378 -233.360534378 Force two-norm initial, final = 1.32948 1.03461e-10 Force max component initial, final = 1.27452 8.11068e-11 Final line search alpha, max atom move = 1 8.11068e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.035 | 11.035 | 11.035 | 0.0 | 86.28 Neigh | 0.57435 | 0.57435 | 0.57435 | 0.0 | 4.49 Comm | 0.35482 | 0.35482 | 0.35482 | 0.0 | 2.77 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0017462 | 0.0017462 | 0.0017462 | 0.0 | 0.01 Other | | 0.8233 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 125 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 : 1119133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119133 -233.21784 -233.21784 146.57628 -99.919738 -56.107404 595.75599 -233.21784 0 1119200 -233.22609 -233.22609 -1.9831519 1.6619459 -5.8206575 -1.790744 -233.22609 0 1119300 -233.22635 -233.22635 -1.0543075 3.7499302 0.27257911 -7.1854317 -233.22635 0 1119400 -233.22636 -233.22636 0.16173071 -0.51433608 0.15667892 0.84284927 -233.22636 0 1119500 -233.22636 -233.22636 0.012593062 0.076393527 -0.058617631 0.020003291 -233.22636 0 1119600 -233.22636 -233.22636 -0.011476875 0.0091574963 -0.059907614 0.016319491 -233.22636 0 1119700 -233.22636 -233.22636 -0.00058270146 -0.00082971418 -0.00031299109 -0.00060539911 -233.22636 0 1119780 -233.22636 -233.22636 -1.0125491e-05 -5.7947937e-06 -8.5625757e-06 -1.6019104e-05 -233.22636 0 Loop time of 9.87585 on 1 procs for 647 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 = -233.217840167 -233.2263564 -233.2263564 Force two-norm initial, final = 1.36013 6.04882e-08 Force max component initial, final = 1.30165 3.49937e-08 Final line search alpha, max atom move = 1 3.49937e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.299 | 8.299 | 8.299 | 0.0 | 84.03 Neigh | 0.71247 | 0.71247 | 0.71247 | 0.0 | 7.21 Comm | 0.3092 | 0.3092 | 0.3092 | 0.0 | 3.13 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.0013266 | 0.0013266 | 0.0013266 | 0.0 | 0.01 Other | | 0.5536 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119780 -233.0903 -233.0903 139.7409 -118.22496 -41.196642 578.64429 -233.0903 0 1119800 -233.09714 -233.09714 -34.922482 -14.245318 -53.1218 -37.400328 -233.09714 0 1119900 -233.09818 -233.09818 -4.3356062 -5.8101276 -0.72888596 -6.4678051 -233.09818 0 1120000 -233.09821 -233.09821 -1.5600694 -2.7992211 -1.5138013 -0.36718589 -233.09821 0 1120100 -233.09821 -233.09821 -0.25600368 0.71121255 -0.90029094 -0.57893267 -233.09821 0 1120200 -233.09821 -233.09821 -0.081260828 0.013376043 -0.14500259 -0.11215594 -233.09821 0 1120300 -233.09821 -233.09821 0.014929117 0.029311247 0.02441082 -0.0089347164 -233.09821 0 1120400 -233.09821 -233.09821 0.0056813158 0.0039233377 -0.027517789 0.040638399 -233.09821 0 1120500 -233.09821 -233.09821 -0.00047065705 -0.00030366746 -0.001079293 -2.9010661e-05 -233.09821 0 1120600 -233.09821 -233.09821 -3.6867836e-06 -6.268338e-05 7.6833533e-06 4.3939676e-05 -233.09821 0 1120700 -233.09821 -233.09821 -1.1502419e-07 -2.4447815e-07 -1.6556681e-07 6.4972378e-08 -233.09821 0 1120800 -233.09821 -233.09821 6.5863194e-10 -9.6357361e-09 8.0148701e-09 3.5967618e-09 -233.09821 0 1120900 -233.09821 -233.09821 4.4642618e-09 9.5217297e-09 4.0364704e-09 -1.6541457e-10 -233.09821 0 1120913 -233.09821 -233.09821 1.2907017e-09 2.6479472e-09 1.3990257e-09 -1.7486779e-10 -233.09821 0 Loop time of 16.6643 on 1 procs for 1133 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 = -233.090300141 -233.098213885 -233.098213885 Force two-norm initial, final = 1.32682 9.0101e-12 Force max component initial, final = 1.26477 5.79136e-12 Final line search alpha, max atom move = 1 5.79136e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.359 | 14.359 | 14.359 | 0.0 | 86.17 Neigh | 0.66186 | 0.66186 | 0.66186 | 0.0 | 3.97 Comm | 0.5487 | 0.5487 | 0.5487 | 0.0 | 3.29 Output | 0.016804 | 0.016804 | 0.016804 | 0.0 | 0.10 Modify | 0.0024061 | 0.0024061 | 0.0024061 | 0.0 | 0.01 Other | | 1.075 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27632 ave 27632 max 27632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27632 Ave neighs/atom = 238.207 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120913 -233.11345 -233.11345 -21.257308 -1.1168325 15.732424 -78.387517 -233.11345 0 1121000 -233.11357 -233.11357 0.50274434 -0.69156698 0.30704786 1.8927521 -233.11357 0 1121100 -233.11358 -233.11358 0.0045687743 -0.3493657 0.11904863 0.24402339 -233.11358 0 1121200 -233.11358 -233.11358 0.093453219 0.13527823 0.30119628 -0.15611486 -233.11358 0 1121300 -233.11358 -233.11358 -0.060851997 -0.057967844 -0.22396667 0.099378521 -233.11358 0 1121400 -233.11358 -233.11358 -0.00062734591 -0.00046265478 0.0053158201 -0.0067352031 -233.11358 0 1121500 -233.11358 -233.11358 -0.00037666855 0.0003044417 -0.0010310832 -0.00040336417 -233.11358 0 1121557 -233.11358 -233.11358 1.6291827e-05 9.2010019e-05 8.4402329e-05 -0.00012753687 -233.11358 0 Loop time of 9.35678 on 1 procs for 644 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 = -233.113449518 -233.113575542 -233.113575542 Force two-norm initial, final = 0.178113 3.92445e-07 Force max component initial, final = 0.171407 2.78884e-07 Final line search alpha, max atom move = 1 2.78884e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1439 | 8.1439 | 8.1439 | 0.0 | 87.04 Neigh | 0.25521 | 0.25521 | 0.25521 | 0.0 | 2.73 Comm | 0.24162 | 0.24162 | 0.24162 | 0.0 | 2.58 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.001389 | 0.001389 | 0.001389 | 0.0 | 0.01 Other | | 0.7145 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27652 ave 27652 max 27652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27652 Ave neighs/atom = 238.379 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 : 1121557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121557 -232.99017 -232.99017 130.45571 -120.10143 -27.663796 539.13235 -232.99017 0 1121600 -232.99634 -232.99634 -8.1732245 -22.995441 -16.05301 14.528778 -232.99634 0 1121700 -232.99686 -232.99686 -6.5689532 6.6861273 -17.624097 -8.7688894 -232.99686 0 1121800 -232.99689 -232.99689 1.2898596 1.7900248 0.85745348 1.2221005 -232.99689 0 1121900 -232.99689 -232.99689 0.28098751 -0.15546402 0.3929826 0.60544394 -232.99689 0 1122000 -232.99689 -232.99689 -0.11776904 -0.091172927 -0.32476848 0.062634292 -232.99689 0 1122100 -232.99689 -232.99689 -0.031504058 0.073196333 0.020000716 -0.18770922 -232.99689 0 1122200 -232.99689 -232.99689 -0.051127884 -0.070108662 -0.11610799 0.032832999 -232.99689 0 1122300 -232.99689 -232.99689 -0.00046101767 -0.0014366228 -0.0031800264 0.0032335962 -232.99689 0 1122400 -232.99689 -232.99689 -0.0045109874 -0.0069038279 0.001083614 -0.0077127483 -232.99689 0 1122470 -232.99689 -232.99689 -5.476129e-05 8.0849442e-05 -0.0001202869 -0.00012484642 -232.99689 0 Loop time of 13.9607 on 1 procs for 913 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 = -232.990173725 -232.996891369 -232.996891369 Force two-norm initial, final = 1.23859 6.18858e-07 Force max component initial, final = 1.17883 2.7295e-07 Final line search alpha, max atom move = 1 2.7295e-07 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.63 | 11.63 | 11.63 | 0.0 | 83.30 Neigh | 1.0948 | 1.0948 | 1.0948 | 0.0 | 7.84 Comm | 0.36321 | 0.36321 | 0.36321 | 0.0 | 2.60 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.0018876 | 0.0018876 | 0.0018876 | 0.0 | 0.01 Other | | 0.8708 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27612 ave 27612 max 27612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27612 Ave neighs/atom = 238.034 Neighbor list builds = 175 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 : 1122470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122470 -232.8881 -232.8881 115.43341 -114.5994 -20.319496 481.21913 -232.8881 0 1122500 -232.89293 -232.89293 -8.9605632 -7.0051381 4.5334256 -24.409977 -232.89293 0 1122600 -232.89345 -232.89345 3.5780225 2.5849044 11.850444 -3.7012812 -232.89345 0 1122700 -232.89347 -232.89347 -0.15550719 -0.49466564 0.19640777 -0.1682637 -232.89347 0 1122800 -232.89347 -232.89347 -0.074739099 -0.74971006 0.77800776 -0.25251499 -232.89347 0 1122900 -232.89347 -232.89347 -0.042259129 0.12169621 0.0065223885 -0.25499598 -232.89347 0 1123000 -232.89347 -232.89347 -0.0035371343 -0.0057640229 -0.0014970412 -0.0033503387 -232.89347 0 1123100 -232.89347 -232.89347 -0.00078388103 -0.00018806074 -0.00092171504 -0.0012418673 -232.89347 0 1123200 -232.89347 -232.89347 1.4528707e-07 6.1685242e-06 -2.4834541e-05 1.9101878e-05 -232.89347 0 1123240 -232.89347 -232.89347 -8.1343018e-08 -5.5105009e-08 -1.0841724e-07 -8.0506803e-08 -232.89347 0 Loop time of 11.5639 on 1 procs for 770 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -232.888102387 -232.893474333 -232.893474333 Force two-norm initial, final = 1.1089 6.97314e-10 Force max component initial, final = 1.05262 2.37223e-10 Final line search alpha, max atom move = 0.5 1.18612e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.615 | 9.615 | 9.615 | 0.0 | 83.15 Neigh | 0.68762 | 0.68762 | 0.68762 | 0.0 | 5.95 Comm | 0.4029 | 0.4029 | 0.4029 | 0.0 | 3.48 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.043268 | 0.043268 | 0.043268 | 0.0 | 0.37 Other | | 0.8148 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27566 ave 27566 max 27566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27566 Ave neighs/atom = 237.638 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 : 1123240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123240 -232.80128 -232.80128 99.591494 -102.58571 -14.432469 415.79266 -232.80128 0 1123300 -232.80507 -232.80507 9.0321141 -29.628387 36.886466 19.838264 -232.80507 0 1123400 -232.80518 -232.80518 0.0094887361 -0.06786991 -0.0020917433 0.098427861 -232.80518 0 1123500 -232.80518 -232.80518 -0.06933704 -0.15507368 0.018347933 -0.071285372 -232.80518 0 1123600 -232.80518 -232.80518 -0.23155148 -0.50210487 0.067410865 -0.25996044 -232.80518 0 1123700 -232.80518 -232.80518 0.025268135 -0.013238731 0.067237359 0.021805776 -232.80518 0 1123800 -232.80518 -232.80518 0.0058232334 0.015972559 0.010256346 -0.0087592046 -232.80518 0 1123900 -232.80518 -232.80518 0.023866925 0.022623614 0.017864826 0.031112335 -232.80518 0 1124000 -232.80518 -232.80518 0.0011550312 0.00085772091 0.0028385011 -0.00023112857 -232.80518 0 Loop time of 11.2697 on 1 procs for 760 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 = -232.801279716 -232.805183459 -232.805183459 Force two-norm initial, final = 0.959525 7.50757e-06 Force max component initial, final = 0.909845 6.21283e-06 Final line search alpha, max atom move = 1 6.21283e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.94 | 9.94 | 9.94 | 0.0 | 88.20 Neigh | 0.52581 | 0.52581 | 0.52581 | 0.0 | 4.67 Comm | 0.18569 | 0.18569 | 0.18569 | 0.0 | 1.65 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0015864 | 0.0015864 | 0.0015864 | 0.0 | 0.01 Other | | 0.6164 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27639 ave 27639 max 27639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27639 Ave neighs/atom = 238.267 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124000 -232.73055 -232.73055 80.51336 -89.041398 -13.732449 344.31393 -232.73055 0 1124100 -232.73317 -232.73317 -4.2173692 -3.4993042 -5.5525066 -3.6002967 -232.73317 0 1124200 -232.73318 -232.73318 0.33758168 -0.65570083 0.64410156 1.0243443 -232.73318 0 1124300 -232.73318 -232.73318 -0.65855344 -1.1367386 -0.7887919 -0.050129844 -232.73318 0 1124400 -232.73318 -232.73318 0.15451598 0.55132691 -0.15581094 0.068031964 -232.73318 0 1124500 -232.73318 -232.73318 0.099167791 0.11220954 0.019910146 0.16538369 -232.73318 0 1124600 -232.73318 -232.73318 0.015786612 0.0013539649 0.012591818 0.033414053 -232.73318 0 1124700 -232.73318 -232.73318 0.022245485 0.021362255 0.022136719 0.023237482 -232.73318 0 1124800 -232.73318 -232.73318 0.003932737 0.0039118735 0.0055428272 0.0023435104 -232.73318 0 1124900 -232.73318 -232.73318 -4.6302266e-05 0.00016990651 -0.0011694067 0.00086059338 -232.73318 0 1125000 -232.73318 -232.73318 -3.706367e-06 0.00043128417 -0.00019926406 -0.00024313921 -232.73318 0 1125100 -232.73318 -232.73318 1.3779784e-07 5.3919794e-06 1.306263e-05 -1.8041216e-05 -232.73318 0 1125200 -232.73318 -232.73318 -8.9112233e-09 -1.5811149e-08 6.002071e-09 -1.6924592e-08 -232.73318 0 1125300 -232.73318 -232.73318 -2.3914584e-08 -3.6773152e-08 -1.4062832e-08 -2.0907768e-08 -232.73318 0 1125316 -232.73318 -232.73318 -2.7785896e-10 1.7818486e-09 -1.9562497e-10 -2.4198005e-09 -232.73318 0 Loop time of 19.0791 on 1 procs for 1316 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 = -232.730551465 -232.733184397 -232.733184397 Force two-norm initial, final = 0.796523 1.13868e-11 Force max component initial, final = 0.753672 5.29647e-12 Final line search alpha, max atom move = 1 5.29647e-12 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.563 | 16.563 | 16.563 | 0.0 | 86.81 Neigh | 0.43304 | 0.43304 | 0.43304 | 0.0 | 2.27 Comm | 0.54244 | 0.54244 | 0.54244 | 0.0 | 2.84 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.00 Modify | 0.0027761 | 0.0027761 | 0.0027761 | 0.0 | 0.01 Other | | 1.537 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27672 ave 27672 max 27672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27672 Ave neighs/atom = 238.552 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 : 1125316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125316 -232.67667 -232.67667 61.196364 -74.64215 -8.1660818 266.39732 -232.67667 0 1125400 -232.67821 -232.67821 -3.2347956 0.42408299 -0.27270361 -9.8557662 -232.67821 0 1125500 -232.67823 -232.67823 -0.01055447 -1.4461967 -0.41700202 1.8315353 -232.67823 0 1125600 -232.67823 -232.67823 0.026841248 0.7250855 -0.24302304 -0.40153872 -232.67823 0 1125700 -232.67823 -232.67823 0.0043119485 -0.078394345 0.13049996 -0.039169769 -232.67823 0 1125800 -232.67823 -232.67823 -0.14300363 0.0058881349 -0.46500146 0.030102447 -232.67823 0 1125900 -232.67823 -232.67823 -0.0093053874 -0.0095026139 -0.018379477 -3.4071191e-05 -232.67823 0 1126000 -232.67823 -232.67823 -0.058901572 -0.068420278 -0.058406634 -0.049877802 -232.67823 0 1126019 -232.67823 -232.67823 0.026123643 0.061317648 0.015344647 0.0017086343 -232.67823 0 Loop time of 10.4859 on 1 procs for 703 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 = -232.676670734 -232.678234951 -232.678234951 Force two-norm initial, final = 0.619069 0.000150441 Force max component initial, final = 0.583273 0.000134292 Final line search alpha, max atom move = 1 0.000134292 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.332 | 9.332 | 9.332 | 0.0 | 89.00 Neigh | 0.49252 | 0.49252 | 0.49252 | 0.0 | 4.70 Comm | 0.22478 | 0.22478 | 0.22478 | 0.0 | 2.14 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0015132 | 0.0015132 | 0.0015132 | 0.0 | 0.01 Other | | 0.4348 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27652 ave 27652 max 27652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27652 Ave neighs/atom = 238.379 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126019 -232.63991 -232.63991 40.604252 -52.042641 -4.7221266 178.57752 -232.63991 0 1126100 -232.64063 -232.64063 -0.89331207 -4.6762012 -8.425907 10.422172 -232.64063 0 1126200 -232.64064 -232.64064 0.1907899 0.66457977 0.45971586 -0.55192593 -232.64064 0 1126300 -232.64064 -232.64064 0.11920991 0.029259107 0.1418717 0.18649893 -232.64064 0 1126400 -232.64064 -232.64064 0.18090831 -0.048520392 0.44613918 0.14510614 -232.64064 0 1126494 -232.64064 -232.64064 0.0018780758 -0.0019372149 0.0034006031 0.0041708394 -232.64064 0 Loop time of 7.23057 on 1 procs for 475 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 = -232.639911582 -232.640641613 -232.640641613 Force two-norm initial, final = 0.416548 1.37984e-05 Force max component initial, final = 0.391072 9.13363e-06 Final line search alpha, max atom move = 1 9.13363e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0463 | 6.0463 | 6.0463 | 0.0 | 83.62 Neigh | 0.5515 | 0.5515 | 0.5515 | 0.0 | 7.63 Comm | 0.21339 | 0.21339 | 0.21339 | 0.0 | 2.95 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.021348 | 0.021348 | 0.021348 | 0.0 | 0.30 Other | | 0.3979 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27648 ave 27648 max 27648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27648 Ave neighs/atom = 238.345 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 : 1126494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126494 -232.62019 -232.62019 22.696939 -26.374358 -1.5797392 96.044915 -232.62019 0 1126500 -232.62034 -232.62034 8.3611191 14.589456 2.0924833 8.4014177 -232.62034 0 1126600 -232.62041 -232.62041 -0.57024909 0.65516561 -0.10833802 -2.2575749 -232.62041 0 1126700 -232.62041 -232.62041 0.50493488 -0.023402967 0.74289759 0.79531001 -232.62041 0 1126800 -232.62041 -232.62041 -0.34087099 -0.55861475 -0.21526851 -0.24872973 -232.62041 0 1126900 -232.62041 -232.62041 0.048855968 0.020452396 0.10511219 0.021003314 -232.62041 0 1127000 -232.62041 -232.62041 0.0027948178 0.0037813922 -0.0019210047 0.006524066 -232.62041 0 1127100 -232.62041 -232.62041 0.0043450505 0.013346411 -0.013054094 0.012742835 -232.62041 0 1127200 -232.62041 -232.62041 0.0080449693 0.0076605616 0.0086235073 0.0078508389 -232.62041 0 1127300 -232.62041 -232.62041 -6.3355487e-08 -6.0628003e-08 -9.3701218e-08 -3.5737241e-08 -232.62041 0 1127400 -232.62041 -232.62041 -1.8414972e-08 -3.2209192e-08 -8.8091938e-09 -1.422653e-08 -232.62041 0 1127500 -232.62041 -232.62041 -5.3658805e-09 -1.017492e-08 -2.8596531e-09 -3.0630685e-09 -232.62041 0 1127544 -232.62041 -232.62041 -2.8544977e-10 5.436803e-10 -5.3476117e-10 -8.6526843e-10 -232.62041 0 Loop time of 15.0925 on 1 procs for 1050 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 = -232.620190438 -232.620411441 -232.620411441 Force two-norm initial, final = 0.223242 4.94496e-12 Force max component initial, final = 0.210361 1.89512e-12 Final line search alpha, max atom move = 1 1.89512e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.673 | 13.673 | 13.673 | 0.0 | 90.60 Neigh | 0.17683 | 0.17683 | 0.17683 | 0.0 | 1.17 Comm | 0.26723 | 0.26723 | 0.26723 | 0.0 | 1.77 Output | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.00 Modify | 0.0021136 | 0.0021136 | 0.0021136 | 0.0 | 0.01 Other | | 0.9725 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27642 ave 27642 max 27642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27642 Ave neighs/atom = 238.293 Neighbor list builds = 39 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 : 1127544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127544 -232.61765 -232.61765 4.8038713 -0.36080264 -0.076230828 14.848647 -232.61765 0 1127600 -232.61766 -232.61766 0.27935244 -0.25308791 0.15510856 0.93603666 -232.61766 0 1127700 -232.61766 -232.61766 0.50880851 0.26157008 0.43661972 0.82823573 -232.61766 0 1127800 -232.61766 -232.61766 0.18382444 0.082366653 0.19496773 0.27413894 -232.61766 0 1127900 -232.61766 -232.61766 -0.025575917 0.51144903 -0.34317506 -0.24500173 -232.61766 0 1128000 -232.61766 -232.61766 0.10266619 -0.11304917 0.19277436 0.22827339 -232.61766 0 1128100 -232.61766 -232.61766 0.0019489645 -0.001881786 0.0013191784 0.0064095011 -232.61766 0 1128200 -232.61766 -232.61766 0.0014679794 -0.00176297 0.010159715 -0.0039928068 -232.61766 0 1128300 -232.61766 -232.61766 -3.7731965e-05 0.0014082142 -0.0011876672 -0.00033374297 -232.61766 0 1128400 -232.61766 -232.61766 -2.0173132e-09 8.3920816e-07 4.182945e-07 -1.2635546e-06 -232.61766 0 1128491 -232.61766 -232.61766 1.593456e-08 -2.7859271e-09 3.2812023e-08 1.7777585e-08 -232.61766 0 Loop time of 13.3543 on 1 procs for 947 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 = -232.617647337 -232.617663082 -232.617663082 Force two-norm initial, final = 0.0349078 8.46335e-11 Force max component initial, final = 0.0325245 7.18724e-11 Final line search alpha, max atom move = 1 7.18724e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.186 | 12.186 | 12.186 | 0.0 | 91.25 Neigh | 0.027688 | 0.027688 | 0.027688 | 0.0 | 0.21 Comm | 0.35706 | 0.35706 | 0.35706 | 0.0 | 2.67 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.022397 | 0.022397 | 0.022397 | 0.0 | 0.17 Other | | 0.7603 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 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 : 1128491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128491 -232.6323 -232.6323 -14.570104 22.011399 1.3720423 -67.093755 -232.6323 0 1128500 -232.63238 -232.63238 -15.481749 -44.850135 -1.5291689 -0.06594211 -232.63238 0 1128600 -232.63242 -232.63242 -0.66150101 0.21046575 0.116192 -2.3111608 -232.63242 0 1128700 -232.63242 -232.63242 -0.16410405 -0.15170688 -0.21502479 -0.12558049 -232.63242 0 1128800 -232.63242 -232.63242 -0.076880174 -0.1841263 -0.11788317 0.07136895 -232.63242 0 1128900 -232.63242 -232.63242 -0.016098708 -0.019286942 -0.015726624 -0.013282557 -232.63242 0 1129000 -232.63242 -232.63242 -0.0083251595 -0.0096306679 -0.0089693602 -0.0063754505 -232.63242 0 1129100 -232.63242 -232.63242 -4.0023323e-05 1.7051561e-05 -9.9237066e-05 -3.7884464e-05 -232.63242 0 1129200 -232.63242 -232.63242 3.6795011e-08 -4.1344028e-06 5.4021559e-06 -1.157368e-06 -232.63242 0 1129300 -232.63242 -232.63242 4.0307585e-10 3.9613161e-09 4.8155739e-09 -7.5676624e-09 -232.63242 0 1129301 -232.63242 -232.63242 2.1812703e-10 -4.8627175e-10 -1.1458383e-09 2.2864911e-09 -232.63242 0 Loop time of 11.6973 on 1 procs for 810 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 = -232.632297111 -232.63241715 -232.63241715 Force two-norm initial, final = 0.158505 1.24897e-11 Force max component initial, final = 0.146964 5.00845e-12 Final line search alpha, max atom move = 1 5.00845e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.399 | 10.399 | 10.399 | 0.0 | 88.90 Neigh | 0.21635 | 0.21635 | 0.21635 | 0.0 | 1.85 Comm | 0.33866 | 0.33866 | 0.33866 | 0.0 | 2.90 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.0221 | 0.0221 | 0.0221 | 0.0 | 0.19 Other | | 0.7211 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129301 -232.66405 -232.66405 -34.292154 41.310495 4.2805224 -148.46748 -232.66405 0 1129400 -232.66458 -232.66458 0.12286309 0.2328128 0.093446593 0.042329887 -232.66458 0 1129500 -232.66458 -232.66458 0.63404255 1.0705862 0.6968714 0.13467009 -232.66458 0 1129600 -232.66458 -232.66458 0.028223123 -0.32461553 -0.025310167 0.43459506 -232.66458 0 1129700 -232.66458 -232.66458 -0.017808501 0.027334795 -0.071364433 -0.0093958641 -232.66458 0 1129800 -232.66458 -232.66458 -0.038658319 -0.071752393 -0.013111592 -0.031110971 -232.66458 0 1129832 -232.66458 -232.66458 -0.0024953913 -0.014675842 -0.0050670705 0.012256738 -232.66458 0 Loop time of 7.85172 on 1 procs for 531 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 = -232.664046562 -232.66457961 -232.66457961 Force two-norm initial, final = 0.345214 4.62586e-05 Force max component initial, final = 0.325191 3.21394e-05 Final line search alpha, max atom move = 1 3.21394e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7685 | 6.7685 | 6.7685 | 0.0 | 86.20 Neigh | 0.36979 | 0.36979 | 0.36979 | 0.0 | 4.71 Comm | 0.18852 | 0.18852 | 0.18852 | 0.0 | 2.40 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.01 Other | | 0.5236 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27653 ave 27653 max 27653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27653 Ave neighs/atom = 238.388 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 : 1129832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129832 -232.71291 -232.71291 -51.888848 66.775676 6.1213279 -228.56355 -232.71291 0 1129900 -232.7141 -232.7141 -1.9510533 -5.4646169 -4.4241393 4.0355965 -232.7141 0 1130000 -232.71415 -232.71415 0.51597031 0.6013811 0.74014651 0.20638333 -232.71415 0 1130100 -232.71415 -232.71415 0.13843984 0.21246971 0.21258963 -0.0097398257 -232.71415 0 1130200 -232.71415 -232.71415 0.060346489 0.073007138 -0.021031465 0.12906379 -232.71415 0 1130300 -232.71415 -232.71415 -0.16890774 -0.038375475 -0.11524758 -0.35310017 -232.71415 0 1130400 -232.71415 -232.71415 -0.0020889166 -0.071214773 0.015457281 0.049490743 -232.71415 0 1130500 -232.71415 -232.71415 -0.000600237 0.0027063863 0.00035659011 -0.0048636874 -232.71415 0 1130600 -232.71415 -232.71415 2.0197555e-05 0.00057623007 -0.00049271963 -2.2917779e-05 -232.71415 0 1130700 -232.71415 -232.71415 4.2098331e-06 3.1654577e-06 4.3224996e-06 5.141542e-06 -232.71415 0 1130773 -232.71415 -232.71415 3.1842273e-08 -3.0346657e-09 1.0329051e-07 -4.7290205e-09 -232.71415 0 Loop time of 14.077 on 1 procs for 941 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 = -232.712909199 -232.714147519 -232.714147519 Force two-norm initial, final = 0.53284 2.27277e-10 Force max component initial, final = 0.500565 2.26178e-10 Final line search alpha, max atom move = 1 2.26178e-10 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.913 | 11.913 | 11.913 | 0.0 | 84.63 Neigh | 0.69874 | 0.69874 | 0.69874 | 0.0 | 4.96 Comm | 0.4544 | 0.4544 | 0.4544 | 0.0 | 3.23 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.00 Modify | 0.022318 | 0.022318 | 0.022318 | 0.0 | 0.16 Other | | 0.9882 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27668 ave 27668 max 27668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27668 Ave neighs/atom = 238.517 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130773 -232.77877 -232.77877 -68.846589 80.295097 11.155763 -297.99063 -232.77877 0 1130800 -232.78074 -232.78074 3.1996043 -11.388338 3.0865038 17.900647 -232.78074 0 1130900 -232.78093 -232.78093 2.5904286 -3.9652192 8.5556252 3.1808799 -232.78093 0 1131000 -232.78094 -232.78094 0.49272679 -0.29709293 -0.57889411 2.3541674 -232.78094 0 1131100 -232.78094 -232.78094 0.43892212 1.0166106 0.45802184 -0.1578661 -232.78094 0 1131200 -232.78094 -232.78094 -0.014625285 -0.0082834166 -0.0058061323 -0.029786308 -232.78094 0 1131300 -232.78094 -232.78094 -0.00045764511 0.0078444058 8.6649274e-05 -0.0093039904 -232.78094 0 1131400 -232.78094 -232.78094 -0.00058424108 -0.00066102304 0.0013054678 -0.002397168 -232.78094 0 1131500 -232.78094 -232.78094 -0.0048628845 -0.0098214238 -0.0002339552 -0.0045332744 -232.78094 0 1131600 -232.78094 -232.78094 -5.4276765e-05 -9.0510291e-05 -1.8092981e-05 -5.4227024e-05 -232.78094 0 1131700 -232.78094 -232.78094 -1.6675416e-09 2.7758049e-08 -2.3977543e-08 -8.7831298e-09 -232.78094 0 1131800 -232.78094 -232.78094 -4.0110492e-09 -3.3415568e-09 -7.3725079e-09 -1.319083e-09 -232.78094 0 1131820 -232.78094 -232.78094 5.3411579e-09 4.7497018e-09 1.1669508e-08 -3.9573633e-10 -232.78094 0 Loop time of 15.5931 on 1 procs for 1047 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 = -232.7787689 -232.780940243 -232.780940243 Force two-norm initial, final = 0.691326 2.76564e-11 Force max component initial, final = 0.652491 2.55469e-11 Final line search alpha, max atom move = 1 2.55469e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.504 | 13.504 | 13.504 | 0.0 | 86.60 Neigh | 0.66011 | 0.66011 | 0.66011 | 0.0 | 4.23 Comm | 0.22812 | 0.22812 | 0.22812 | 0.0 | 1.46 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.0023603 | 0.0023603 | 0.0023603 | 0.0 | 0.02 Other | | 1.198 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27659 ave 27659 max 27659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27659 Ave neighs/atom = 238.44 Neighbor list builds = 116 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 : 1131820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131820 -232.86103 -232.86103 -93.14166 87.840613 9.056206 -376.3218 -232.86103 0 1131900 -232.86436 -232.86436 1.8763232 -0.13367094 7.6001544 -1.8375138 -232.86436 0 1132000 -232.86441 -232.86441 -0.87655631 -2.042209 1.2568981 -1.844358 -232.86441 0 1132100 -232.86441 -232.86441 -0.041441505 -0.0028522487 0.019321493 -0.14079376 -232.86441 0 1132200 -232.86441 -232.86441 -0.063914923 -0.068304393 -0.035446899 -0.087993477 -232.86441 0 1132300 -232.86441 -232.86441 0.030690413 0.045369617 0.033867143 0.01283448 -232.86441 0 1132400 -232.86441 -232.86441 2.0060261e-05 4.0068805e-05 4.7390238e-05 -2.7278259e-05 -232.86441 0 1132500 -232.86441 -232.86441 -2.5947834e-06 -1.1059562e-05 9.2534063e-06 -5.9781943e-06 -232.86441 0 1132566 -232.86441 -232.86441 -3.2879454e-06 -8.7001457e-06 1.7043602e-06 -2.8680508e-06 -232.86441 0 Loop time of 11.1761 on 1 procs for 746 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 = -232.861025817 -232.864411056 -232.864411056 Force two-norm initial, final = 0.864718 2.04227e-08 Force max component initial, final = 0.823807 1.90374e-08 Final line search alpha, max atom move = 1 1.90374e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5777 | 9.5777 | 9.5777 | 0.0 | 85.70 Neigh | 0.5801 | 0.5801 | 0.5801 | 0.0 | 5.19 Comm | 0.22179 | 0.22179 | 0.22179 | 0.0 | 1.98 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0015078 | 0.0015078 | 0.0015078 | 0.0 | 0.01 Other | | 0.7947 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27560 ave 27560 max 27560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27560 Ave neighs/atom = 237.586 Neighbor list builds = 95 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 : 1132566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132566 -232.95876 -232.95876 -105.3538 99.057637 13.396228 -428.51527 -232.95876 0 1132600 -232.96302 -232.96302 6.6617229 7.5924628 -5.4816292 17.874335 -232.96302 0 1132700 -232.96338 -232.96338 -0.12837147 -0.0088107835 0.10131623 -0.47761984 -232.96338 0 1132800 -232.96338 -232.96338 -0.31255014 0.30420754 -0.36975098 -0.87210699 -232.96338 0 1132900 -232.96338 -232.96338 -0.061214817 -0.11970395 -0.040932302 -0.0230082 -232.96338 0 1133000 -232.96338 -232.96338 0.0014703431 0.0007063516 -0.0027363208 0.0064409986 -232.96338 0 1133100 -232.96338 -232.96338 0.00015982356 0.00013978443 9.8887724e-05 0.00024079852 -232.96338 0 1133200 -232.96338 -232.96338 3.297009e-06 -1.4301475e-06 9.9518076e-06 1.369367e-06 -232.96338 0 1133300 -232.96338 -232.96338 -1.2797523e-08 5.8896333e-07 -3.7000718e-07 -2.5734871e-07 -232.96338 0 1133400 -232.96338 -232.96338 -1.4931904e-09 -3.1932546e-09 -1.5756778e-08 1.4470461e-08 -232.96338 0 1133499 -232.96338 -232.96338 -5.2440279e-10 2.0282458e-09 -6.4070171e-10 -2.9607525e-09 -232.96338 0 Loop time of 13.9565 on 1 procs for 933 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 = -232.958762485 -232.963384319 -232.963384319 Force two-norm initial, final = 0.985202 8.47026e-12 Force max component initial, final = 0.93777 6.47982e-12 Final line search alpha, max atom move = 1 6.47982e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.274 | 12.274 | 12.274 | 0.0 | 87.94 Neigh | 0.59567 | 0.59567 | 0.59567 | 0.0 | 4.27 Comm | 0.26783 | 0.26783 | 0.26783 | 0.0 | 1.92 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.0019183 | 0.0019183 | 0.0019183 | 0.0 | 0.01 Other | | 0.8169 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27570 ave 27570 max 27570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27570 Ave neighs/atom = 237.672 Neighbor list builds = 111 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 : 1133499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133499 -233.07028 -233.07028 -114.43596 106.91766 21.313693 -471.53923 -233.07028 0 1133500 -233.07061 -233.07061 64.346867 94.201777 63.240275 35.598548 -233.07061 0 1133600 -233.076 -233.076 9.3207318 7.9552623 4.3275985 15.679335 -233.076 0 1133700 -233.07606 -233.07606 -2.2066055 -0.17605628 -4.3388131 -2.1049472 -233.07606 0 1133800 -233.07607 -233.07607 -0.044015765 0.12580102 -0.11751247 -0.14033584 -233.07607 0 1133900 -233.07607 -233.07607 -0.22653413 -0.28303066 0.081368248 -0.47793998 -233.07607 0 1134000 -233.07607 -233.07607 -0.001750839 -0.0013928303 0.0011661279 -0.0050258147 -233.07607 0 1134100 -233.07607 -233.07607 -5.6897902e-05 -0.00012544287 6.2554294e-05 -0.00010780513 -233.07607 0 1134200 -233.07607 -233.07607 -4.152583e-05 0.00014118804 -2.8142438e-05 -0.00023762309 -233.07607 0 1134273 -233.07607 -233.07607 -2.6005848e-08 -2.2849603e-08 -2.7237555e-08 -2.7930386e-08 -233.07607 0 Loop time of 11.9069 on 1 procs for 774 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 = -233.070279017 -233.076065937 -233.076065937 Force two-norm initial, final = 1.08428 1.38046e-10 Force max component initial, final = 1.03156 6.11076e-11 Final line search alpha, max atom move = 1 6.11076e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.071 | 10.071 | 10.071 | 0.0 | 84.58 Neigh | 0.82775 | 0.82775 | 0.82775 | 0.0 | 6.95 Comm | 0.36379 | 0.36379 | 0.36379 | 0.0 | 3.06 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.001586 | 0.001586 | 0.001586 | 0.0 | 0.01 Other | | 0.6424 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27586 ave 27586 max 27586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27586 Ave neighs/atom = 237.81 Neighbor list builds = 153 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134273 -233.19284 -233.19284 -123.74115 106.53353 32.316821 -510.0738 -233.19284 0 1134300 -233.1991 -233.1991 6.9917466 -6.1877596 21.917969 5.2450304 -233.1991 0 1134400 -233.1997 -233.1997 -0.57186824 -1.6779168 1.5271166 -1.5648045 -233.1997 0 1134500 -233.19971 -233.19971 -0.068437077 -0.44050404 0.57856152 -0.34336871 -233.19971 0 1134600 -233.19971 -233.19971 -0.087647927 -0.40174807 -0.25416296 0.39296724 -233.19971 0 1134700 -233.19971 -233.19971 -0.7682245 -1.0518414 -0.78881579 -0.46401627 -233.19971 0 1134800 -233.19971 -233.19971 -0.084608021 -0.080625532 -0.059415262 -0.11378327 -233.19971 0 1134900 -233.19971 -233.19971 -0.023220792 0.033668314 0.013732932 -0.11706362 -233.19971 0 1135000 -233.19971 -233.19971 0.0046066802 0.0064350316 0.0017164262 0.0056685829 -233.19971 0 1135100 -233.19971 -233.19971 8.3659475e-05 0.00013920281 3.3093833e-06 0.00010846623 -233.19971 0 1135182 -233.19971 -233.19971 -1.4630631e-06 -3.0139137e-06 -4.9848162e-06 3.6095407e-06 -233.19971 0 Loop time of 13.3322 on 1 procs for 909 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 = -233.192836633 -233.199712314 -233.199712314 Force two-norm initial, final = 1.16949 5.99212e-08 Force max component initial, final = 1.11544 1.58195e-08 Final line search alpha, max atom move = 1 1.58195e-08 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.242 | 11.242 | 11.242 | 0.0 | 84.32 Neigh | 0.65997 | 0.65997 | 0.65997 | 0.0 | 4.95 Comm | 0.40518 | 0.40518 | 0.40518 | 0.0 | 3.04 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0018625 | 0.0018625 | 0.0018625 | 0.0 | 0.01 Other | | 1.023 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 Neighbor list builds = 133 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 : 1135182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135182 -233.32272 -233.32272 -127.17087 95.446461 42.952412 -519.91149 -233.32272 0 1135200 -233.32905 -233.32905 20.460541 26.656518 19.468481 15.256623 -233.32905 0 1135300 -233.33019 -233.33019 1.3373813 0.84089161 1.0441107 2.1271415 -233.33019 0 1135400 -233.3302 -233.3302 -0.71978352 0.30298499 2.221733 -4.6840685 -233.3302 0 1135500 -233.3302 -233.3302 0.0064880206 -0.026034402 0.031157841 0.014340622 -233.3302 0 1135600 -233.3302 -233.3302 -0.011816047 -0.016971656 -0.0068017305 -0.011674753 -233.3302 0 1135607 -233.3302 -233.3302 0.0006644759 -0.025765139 0.016081388 0.011677179 -233.3302 0 Loop time of 6.43893 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.322718414 -233.330198858 -233.330198858 Force two-norm initial, final = 1.1891 7.13597e-05 Force max component initial, final = 1.13649 5.62869e-05 Final line search alpha, max atom move = 1 5.62869e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1454 | 5.1454 | 5.1454 | 0.0 | 79.91 Neigh | 0.76464 | 0.76464 | 0.76464 | 0.0 | 11.88 Comm | 0.16278 | 0.16278 | 0.16278 | 0.0 | 2.53 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.01 Other | | 0.3651 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27601 ave 27601 max 27601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27601 Ave neighs/atom = 237.94 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135607 -233.45432 -233.45432 -125.07992 78.48696 59.601302 -513.32802 -233.45432 0 1135700 -233.46169 -233.46169 -2.3153664 -0.39287861 -3.308099 -3.2451218 -233.46169 0 1135800 -233.46178 -233.46178 0.17352848 -0.052754241 0.082625882 0.49071379 -233.46178 0 1135900 -233.46178 -233.46178 -0.035326562 -0.058199431 -0.025667445 -0.02211281 -233.46178 0 1136000 -233.46178 -233.46178 0.058945078 0.0079791126 0.093662044 0.075194078 -233.46178 0 1136100 -233.46178 -233.46178 -0.0078648799 0.030000393 -0.072565383 0.01897035 -233.46178 0 1136200 -233.46178 -233.46178 -0.0048334431 -0.0081207878 -0.0021945012 -0.0041850404 -233.46178 0 1136300 -233.46178 -233.46178 -0.0033157786 0.011047964 -0.011681981 -0.0093133189 -233.46178 0 1136400 -233.46178 -233.46178 -1.7930544e-07 9.8405809e-07 -1.0397437e-06 -4.8223073e-07 -233.46178 0 1136500 -233.46178 -233.46178 1.5732819e-09 -1.5352505e-08 7.5109239e-09 1.2561426e-08 -233.46178 0 1136568 -233.46178 -233.46178 1.2785738e-09 1.1677232e-08 3.5970589e-10 -8.2012159e-09 -233.46178 0 Loop time of 13.6703 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.454324939 -233.461780378 -233.461780378 Force two-norm initial, final = 1.17236 3.14703e-11 Force max component initial, final = 1.12165 2.55008e-11 Final line search alpha, max atom move = 1 2.55008e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.453 | 11.453 | 11.453 | 0.0 | 83.78 Neigh | 0.66305 | 0.66305 | 0.66305 | 0.0 | 4.85 Comm | 0.46567 | 0.46567 | 0.46567 | 0.0 | 3.41 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.01827 | 0.01827 | 0.01827 | 0.0 | 0.13 Other | | 1.07 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27609 ave 27609 max 27609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27609 Ave neighs/atom = 238.009 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136568 -233.58044 -233.58044 -122.23141 44.278493 76.679383 -487.65211 -233.58044 0 1136600 -233.58618 -233.58618 -64.720817 -83.537223 -68.78834 -41.836889 -233.58618 0 1136700 -233.58703 -233.58703 -15.245765 -19.954643 -32.680618 6.8979654 -233.58703 0 1136800 -233.5872 -233.5872 1.2186265 8.2954336 -3.800801 -0.83875298 -233.5872 0 1136900 -233.58722 -233.58722 0.31187914 0.11981573 0.85264191 -0.036820222 -233.58722 0 1137000 -233.58722 -233.58722 -0.50317507 -0.53929165 -0.25648559 -0.71374797 -233.58722 0 1137100 -233.58722 -233.58722 -0.43951227 0.29542696 -0.77673463 -0.83722913 -233.58722 0 1137200 -233.58722 -233.58722 -0.19864879 0.01302986 -0.40738804 -0.2015882 -233.58722 0 1137300 -233.58722 -233.58722 0.058621115 0.084654566 -0.067868514 0.15907729 -233.58722 0 1137400 -233.58722 -233.58722 0.089708662 0.062427029 0.14270748 0.063991475 -233.58722 0 1137500 -233.58722 -233.58722 0.005088322 0.0043396759 0.0048278577 0.0060974323 -233.58722 0 1137600 -233.58722 -233.58722 -0.012294082 -0.010677267 -0.021890263 -0.004314716 -233.58722 0 1137700 -233.58722 -233.58722 -0.0002008415 -0.00021735429 -0.0002216411 -0.00016352912 -233.58722 0 1137760 -233.58722 -233.58722 -8.3725314e-06 -2.3469769e-05 -1.06648e-05 9.0169755e-06 -233.58722 0 Loop time of 17.9671 on 1 procs for 1192 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.580438278 -233.587221817 -233.587221817 Force two-norm initial, final = 1.11136 6.62055e-08 Force max component initial, final = 1.06515 5.12374e-08 Final line search alpha, max atom move = 1 5.12374e-08 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.362 | 14.362 | 14.362 | 0.0 | 79.93 Neigh | 1.8627 | 1.8627 | 1.8627 | 0.0 | 10.37 Comm | 0.59578 | 0.59578 | 0.59578 | 0.0 | 3.32 Output | 0.020898 | 0.020898 | 0.020898 | 0.0 | 0.12 Modify | 0.002425 | 0.002425 | 0.002425 | 0.0 | 0.01 Other | | 1.124 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27606 ave 27606 max 27606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27606 Ave neighs/atom = 237.983 Neighbor list builds = 346 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137760 -233.69296 -233.69296 -107.71799 4.4197075 98.245472 -425.81916 -233.69296 0 1137800 -233.69798 -233.69798 34.30303 -7.5991765 86.982144 23.526122 -233.69798 0 1137900 -233.69824 -233.69824 0.54409966 0.97650506 0.24947914 0.4063148 -233.69824 0 1138000 -233.69825 -233.69825 -1.0295563 -2.4585761 -0.8741975 0.24410471 -233.69825 0 1138100 -233.69825 -233.69825 0.93372423 0.12561913 1.0305545 1.6449991 -233.69825 0 1138200 -233.69825 -233.69825 0.06714186 0.0042030125 0.16722888 0.029993683 -233.69825 0 1138300 -233.69825 -233.69825 0.031382263 0.020682352 0.027985188 0.045479248 -233.69825 0 1138367 -233.69825 -233.69825 0.00011018189 -0.0046503773 0.012053684 -0.0070727609 -233.69825 0 Loop time of 8.67775 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.692956973 -233.69825308 -233.69825308 Force two-norm initial, final = 0.979824 5.08698e-05 Force max component initial, final = 0.929766 2.63085e-05 Final line search alpha, max atom move = 1 2.63085e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2744 | 7.2744 | 7.2744 | 0.0 | 83.83 Neigh | 0.52296 | 0.52296 | 0.52296 | 0.0 | 6.03 Comm | 0.23564 | 0.23564 | 0.23564 | 0.0 | 2.72 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.01 Other | | 0.6432 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27604 ave 27604 max 27604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27604 Ave neighs/atom = 237.966 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 : 1138367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138367 -233.78352 -233.78352 -84.383182 -40.242202 122.44944 -335.35679 -233.78352 0 1138400 -233.78664 -233.78664 0.97794422 7.2932454 1.0912131 -5.4506258 -233.78664 0 1138500 -233.78689 -233.78689 -0.37321232 0.71623165 1.3040279 -3.1398965 -233.78689 0 1138600 -233.7869 -233.7869 0.5443296 0.48839451 -0.87250021 2.0170945 -233.7869 0 1138700 -233.7869 -233.7869 -0.084733179 -0.62736008 -0.077503432 0.45066397 -233.7869 0 1138800 -233.7869 -233.7869 0.44524869 0.14099468 0.69423351 0.50051786 -233.7869 0 1138900 -233.7869 -233.7869 0.021523486 0.095713133 -0.023335456 -0.0078072195 -233.7869 0 1139000 -233.7869 -233.7869 -0.0056540944 -0.0049521801 -0.0049000687 -0.0071100344 -233.7869 0 1139100 -233.7869 -233.7869 0.003711973 0.0025583178 0.0011976678 0.0073799335 -233.7869 0 1139200 -233.7869 -233.7869 -0.00013656245 0.00029391439 0.00013807569 -0.00084167744 -233.7869 0 1139300 -233.7869 -233.7869 6.5745246e-05 -0.00038438934 5.4836346e-05 0.00052678873 -233.7869 0 1139400 -233.7869 -233.7869 3.1308564e-05 6.1155417e-05 9.8428862e-05 -6.5658586e-05 -233.7869 0 1139468 -233.7869 -233.7869 -3.2498056e-07 -3.5609606e-07 -3.1569316e-07 -3.0315247e-07 -233.7869 0 Loop time of 15.4747 on 1 procs for 1101 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.78352263 -233.786903916 -233.786903916 Force two-norm initial, final = 0.804225 1.19299e-08 Force max component initial, final = 0.732029 3.50221e-09 Final line search alpha, max atom move = 0.5 1.7511e-09 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.481 | 13.481 | 13.481 | 0.0 | 87.12 Neigh | 0.69584 | 0.69584 | 0.69584 | 0.0 | 4.50 Comm | 0.35822 | 0.35822 | 0.35822 | 0.0 | 2.31 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.00 Modify | 0.0022495 | 0.0022495 | 0.0022495 | 0.0 | 0.01 Other | | 0.9369 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27611 ave 27611 max 27611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27611 Ave neighs/atom = 238.026 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139468 -233.84569 -233.84569 -56.54162 -89.201352 146.06768 -226.49119 -233.84569 0 1139500 -233.8472 -233.8472 5.1994209 27.265361 2.9815923 -14.64869 -233.8472 0 1139600 -233.8473 -233.8473 -0.025244317 -0.16053176 0.084221481 0.00057732599 -233.8473 0 1139700 -233.8473 -233.8473 0.65953024 0.031432722 0.39608371 1.5510743 -233.8473 0 1139800 -233.8473 -233.8473 0.013144552 -0.099810882 0.059029898 0.08021464 -233.8473 0 1139900 -233.8473 -233.8473 8.7631615e-06 -7.8052673e-06 -0.00098298883 0.0010170836 -233.8473 0 1140000 -233.8473 -233.8473 -0.00070275649 -0.00037478777 -0.00070395563 -0.0010295261 -233.8473 0 1140100 -233.8473 -233.8473 -1.1671236e-06 -5.941753e-06 5.8707845e-06 -3.4304022e-06 -233.8473 0 1140163 -233.8473 -233.8473 -1.734669e-07 -8.0018266e-07 -5.1205086e-07 7.9183281e-07 -233.8473 0 Loop time of 9.85062 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 = -233.845689449 -233.847301417 -233.847301417 Force two-norm initial, final = 0.631501 2.70373e-09 Force max component initial, final = 0.494283 1.74624e-09 Final line search alpha, max atom move = 1 1.74624e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4114 | 8.4114 | 8.4114 | 0.0 | 85.39 Neigh | 0.43044 | 0.43044 | 0.43044 | 0.0 | 4.37 Comm | 0.26084 | 0.26084 | 0.26084 | 0.0 | 2.65 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.058325 | 0.058325 | 0.058325 | 0.0 | 0.59 Other | | 0.6893 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27615 ave 27615 max 27615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27615 Ave neighs/atom = 238.06 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 : 1140163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140163 -233.87653 -233.87653 -30.412803 -140.51332 162.29179 -113.01688 -233.87653 0 1140200 -233.87701 -233.87701 -6.23383 -11.57938 -8.554083 1.431973 -233.87701 0 1140300 -233.87702 -233.87702 -0.57070734 0.46739736 0.67888887 -2.8584083 -233.87702 0 1140400 -233.87703 -233.87703 0.96365193 1.1930273 0.11442521 1.5835033 -233.87703 0 1140500 -233.87703 -233.87703 -0.10417687 -0.58144586 0.56599279 -0.29707754 -233.87703 0 1140600 -233.87703 -233.87703 0.015381001 0.0022784506 0.064654382 -0.02078983 -233.87703 0 1140700 -233.87703 -233.87703 0.015517615 0.029689351 0.019799608 -0.0029361146 -233.87703 0 1140800 -233.87703 -233.87703 0.02174735 0.055284653 -0.058643859 0.068601256 -233.87703 0 1140900 -233.87703 -233.87703 0.00086331822 0.0013331575 -0.012588264 0.013845061 -233.87703 0 1141000 -233.87703 -233.87703 2.389168e-06 -4.0957545e-06 -5.3211618e-06 1.658442e-05 -233.87703 0 1141100 -233.87703 -233.87703 1.3177431e-08 1.3543202e-08 1.7118443e-08 8.8706481e-09 -233.87703 0 1141133 -233.87703 -233.87703 -6.3173699e-11 -4.7582179e-10 -1.7820232e-09 2.0683238e-09 -233.87703 0 Loop time of 13.297 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.876534337 -233.877026973 -233.877026973 Force two-norm initial, final = 0.53302 7.30245e-12 Force max component initial, final = 0.354128 4.51344e-12 Final line search alpha, max atom move = 1 4.51344e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.746 | 11.746 | 11.746 | 0.0 | 88.34 Neigh | 0.32851 | 0.32851 | 0.32851 | 0.0 | 2.47 Comm | 0.37471 | 0.37471 | 0.37471 | 0.0 | 2.82 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.0019457 | 0.0019457 | 0.0019457 | 0.0 | 0.01 Other | | 0.8453 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27637 ave 27637 max 27637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27637 Ave neighs/atom = 238.25 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 : 1141133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141133 -233.87753 -233.87753 -0.84325446 -172.65793 171.14072 -1.0125504 -233.87753 0 1141200 -233.87767 -233.87767 -0.081347228 0.027169203 -0.20065941 -0.070551479 -233.87767 0 1141300 -233.87767 -233.87767 0.16776837 0.15027126 0.22355835 0.1294755 -233.87767 0 1141400 -233.87767 -233.87767 0.0033647761 0.05377731 0.0081299094 -0.051812892 -233.87767 0 1141500 -233.87767 -233.87767 0.0075097101 -0.030502787 0.048834607 0.0041973106 -233.87767 0 1141600 -233.87767 -233.87767 -0.035773478 -0.063473239 -0.017533468 -0.026313728 -233.87767 0 1141614 -233.87767 -233.87767 -0.0007319469 -0.0018833632 -0.0030710001 0.0027585225 -233.87767 0 Loop time of 6.55038 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.877533094 -233.877673435 -233.877673435 Force two-norm initial, final = 0.530664 1.28285e-05 Force max component initial, final = 0.376719 6.69849e-06 Final line search alpha, max atom move = 1 6.69849e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8542 | 5.8542 | 5.8542 | 0.0 | 89.37 Neigh | 0.049505 | 0.049505 | 0.049505 | 0.0 | 0.76 Comm | 0.28011 | 0.28011 | 0.28011 | 0.0 | 4.28 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.01 Other | | 0.3654 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 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 : 1141614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141614 -233.85428 -233.85428 23.141324 -193.475 172.86697 90.032006 -233.85428 0 1141700 -233.85466 -233.85466 -0.26708878 -0.1048428 -0.22267283 -0.47375072 -233.85466 0 1141800 -233.85466 -233.85466 0.070703147 0.12886114 0.052841428 0.030406871 -233.85466 0 1141900 -233.85466 -233.85466 0.03550947 0.075471009 -0.023078469 0.054135869 -233.85466 0 1142000 -233.85466 -233.85466 -0.00059466371 -0.0023569295 -0.0099149962 0.010487935 -233.85466 0 1142100 -233.85466 -233.85466 -0.0018031048 0.0023692788 -0.011025962 0.0032473684 -233.85466 0 1142200 -233.85466 -233.85466 -9.0899217e-05 -0.00011929429 -6.125248e-05 -9.2150878e-05 -233.85466 0 1142300 -233.85466 -233.85466 -5.9945277e-07 -4.7829159e-07 -3.8790784e-07 -9.3215888e-07 -233.85466 0 1142400 -233.85466 -233.85466 6.1068051e-10 8.3066024e-10 8.2999759e-13 1.0005513e-09 -233.85466 0 1142451 -233.85466 -233.85466 -4.6465491e-09 -8.4647364e-09 -8.2345838e-09 2.759673e-09 -233.85466 0 Loop time of 11.5136 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.854282377 -233.854659456 -233.854659456 Force two-norm initial, final = 0.601274 2.70832e-11 Force max component initial, final = 0.422139 1.84764e-11 Final line search alpha, max atom move = 1 1.84764e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.229 | 10.229 | 10.229 | 0.0 | 88.84 Neigh | 0.32564 | 0.32564 | 0.32564 | 0.0 | 2.83 Comm | 0.2616 | 0.2616 | 0.2616 | 0.0 | 2.27 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.022101 | 0.022101 | 0.022101 | 0.0 | 0.19 Other | | 0.6748 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27619 ave 27619 max 27619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27619 Ave neighs/atom = 238.095 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 : 1142451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142451 -233.81475 -233.81475 41.664359 -197.83255 167.99843 154.8272 -233.81475 0 1142500 -233.81552 -233.81552 -24.880328 -20.231509 -27.925622 -26.483853 -233.81552 0 1142600 -233.81555 -233.81555 0.02430608 0.76653007 -0.23623454 -0.4573773 -233.81555 0 1142700 -233.81555 -233.81555 -0.29622288 -0.16326822 -0.15317142 -0.57222899 -233.81555 0 1142800 -233.81555 -233.81555 -0.32964858 -0.61881937 -0.16008797 -0.21003839 -233.81555 0 1142900 -233.81555 -233.81555 -0.017022629 -0.021605979 0.019330879 -0.048792786 -233.81555 0 1143000 -233.81555 -233.81555 -0.00016903379 -0.00094037595 -0.00028111823 0.00071439281 -233.81555 0 1143100 -233.81555 -233.81555 -1.6194369e-07 -5.9189014e-07 -1.0381878e-06 1.1442469e-06 -233.81555 0 1143200 -233.81555 -233.81555 -4.5443842e-06 -4.2787872e-06 -4.5530673e-06 -4.8012982e-06 -233.81555 0 1143300 -233.81555 -233.81555 -3.1545275e-09 8.3034988e-09 1.2173978e-08 -2.994106e-08 -233.81555 0 1143353 -233.81555 -233.81555 -7.7229021e-10 -4.345832e-10 -1.5910533e-09 -2.9123413e-10 -233.81555 0 Loop time of 12.4413 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 = -233.814749117 -233.81555088 -233.81555088 Force two-norm initial, final = 0.664579 4.3559e-12 Force max component initial, final = 0.43167 3.47107e-12 Final line search alpha, max atom move = 1 3.47107e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.924 | 10.924 | 10.924 | 0.0 | 87.81 Neigh | 0.33299 | 0.33299 | 0.33299 | 0.0 | 2.68 Comm | 0.30198 | 0.30198 | 0.30198 | 0.0 | 2.43 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0018315 | 0.0018315 | 0.0018315 | 0.0 | 0.01 Other | | 0.8797 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27795 ave 27795 max 27795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27795 Ave neighs/atom = 239.612 Neighbor list builds = 65 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 : 1143353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143353 -233.76728 -233.76728 47.816403 -194.38835 152.08578 185.75178 -233.76728 0 1143400 -233.7683 -233.7683 -9.9399403 -23.326093 -10.853301 4.3595729 -233.7683 0 1143500 -233.76835 -233.76835 -0.37264338 -0.2011273 -0.47115778 -0.44564506 -233.76835 0 1143600 -233.76835 -233.76835 0.094779441 -0.22773723 0.24237758 0.26969798 -233.76835 0 1143700 -233.76835 -233.76835 -0.004259777 -0.0073340012 -0.016105606 0.010660276 -233.76835 0 1143800 -233.76835 -233.76835 -3.629828e-06 0.00013041849 5.5234462e-05 -0.00019654243 -233.76835 0 1143900 -233.76835 -233.76835 8.5648394e-09 -8.6179138e-09 -1.0478648e-08 4.479108e-08 -233.76835 0 1143933 -233.76835 -233.76835 -2.469647e-08 -2.21619e-08 -3.5398693e-08 -1.6528817e-08 -233.76835 0 Loop time of 8.21576 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.767283167 -233.768350941 -233.768350941 Force two-norm initial, final = 0.681336 9.94104e-11 Force max component initial, final = 0.424196 7.72384e-11 Final line search alpha, max atom move = 1 7.72384e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8655 | 6.8655 | 6.8655 | 0.0 | 83.57 Neigh | 0.41982 | 0.41982 | 0.41982 | 0.0 | 5.11 Comm | 0.19238 | 0.19238 | 0.19238 | 0.0 | 2.34 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.01 Other | | 0.7366 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27800 ave 27800 max 27800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27800 Ave neighs/atom = 239.655 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 : 1143933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143933 -233.71911 -233.71911 47.45707 -175.06223 128.35972 189.07372 -233.71911 0 1144000 -233.72016 -233.72016 4.6735117 -1.3535921 -2.5108963 17.885023 -233.72016 0 1144100 -233.72017 -233.72017 0.1880527 0.46362668 -0.28780608 0.38833751 -233.72017 0 1144200 -233.72017 -233.72017 0.030470762 -0.27780033 0.25833813 0.11087448 -233.72017 0 1144300 -233.72017 -233.72017 0.010609253 -0.0015165736 -0.016122422 0.049466754 -233.72017 0 1144400 -233.72017 -233.72017 -0.0016270721 0.0033091927 -0.001805923 -0.0063844861 -233.72017 0 1144500 -233.72017 -233.72017 -7.8704848e-05 -9.8870198e-05 -0.00029106846 0.00015382411 -233.72017 0 1144600 -233.72017 -233.72017 -1.2334337e-06 -1.4599005e-06 -1.2978426e-06 -9.4255813e-07 -233.72017 0 1144700 -233.72017 -233.72017 -7.8034988e-09 2.3685436e-07 -2.1723368e-07 -4.3031172e-08 -233.72017 0 1144800 -233.72017 -233.72017 5.6959212e-09 -6.9423659e-09 1.959336e-08 4.436769e-09 -233.72017 0 1144822 -233.72017 -233.72017 8.7012326e-10 3.4170975e-09 -6.7998151e-10 -1.2674621e-10 -233.72017 0 Loop time of 12.2831 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.719105979 -233.720173267 -233.720173267 Force two-norm initial, final = 0.63634 8.49704e-12 Force max component initial, final = 0.412646 7.46061e-12 Final line search alpha, max atom move = 1 7.46061e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.804 | 10.804 | 10.804 | 0.0 | 87.95 Neigh | 0.35837 | 0.35837 | 0.35837 | 0.0 | 2.92 Comm | 0.33428 | 0.33428 | 0.33428 | 0.0 | 2.72 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.0018132 | 0.0018132 | 0.0018132 | 0.0 | 0.01 Other | | 0.7848 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27798 ave 27798 max 27798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27798 Ave neighs/atom = 239.638 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 : 1144822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144822 -233.67586 -233.67586 41.086194 -145.4171 103.13041 165.54527 -233.67586 0 1144900 -233.67669 -233.67669 -0.079583989 1.2722775 -0.89579035 -0.61523914 -233.67669 0 1145000 -233.67669 -233.67669 -0.12828639 0.095648178 -0.32519095 -0.1553164 -233.67669 0 1145100 -233.67669 -233.67669 -0.18849326 -0.5207661 -0.37164022 0.32692654 -233.67669 0 1145200 -233.67669 -233.67669 -0.070575794 -0.082123777 -0.089679178 -0.039924428 -233.67669 0 1145300 -233.67669 -233.67669 0.0034942492 -0.00051192578 0.0011577317 0.0098369418 -233.67669 0 1145400 -233.67669 -233.67669 -0.0015024912 0.0058843028 -0.0050917262 -0.0053000501 -233.67669 0 1145438 -233.67669 -233.67669 0.00077759471 0.0018032615 0.0039775432 -0.0034480206 -233.67669 0 Loop time of 8.51796 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 = -233.675855298 -233.676692908 -233.676692908 Force two-norm initial, final = 0.538734 1.23566e-05 Force max component initial, final = 0.361338 8.68152e-06 Final line search alpha, max atom move = 1 8.68152e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4207 | 7.4207 | 7.4207 | 0.0 | 87.12 Neigh | 0.26062 | 0.26062 | 0.26062 | 0.0 | 3.06 Comm | 0.3224 | 0.3224 | 0.3224 | 0.0 | 3.79 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.042055 | 0.042055 | 0.042055 | 0.0 | 0.49 Other | | 0.4719 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27806 ave 27806 max 27806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27806 Ave neighs/atom = 239.707 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 : 1145438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145438 -233.64166 -233.64166 34.42029 -108.0842 75.771551 135.57351 -233.64166 0 1145500 -233.64218 -233.64218 3.5607292 10.714344 4.1475449 -4.179701 -233.64218 0 1145600 -233.64219 -233.64219 0.07117411 0.023183171 0.50287276 -0.3125336 -233.64219 0 1145700 -233.64219 -233.64219 0.012118196 0.01660422 0.00078404675 0.018966323 -233.64219 0 1145794 -233.64219 -233.64219 -2.1199978e-05 -0.00037639024 0.00041103599 -9.8245681e-05 -233.64219 0 Loop time of 4.9602 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.641661141 -233.642193556 -233.642193556 Force two-norm initial, final = 0.419331 1.3621e-06 Force max component initial, final = 0.295949 8.97259e-07 Final line search alpha, max atom move = 1 8.97259e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.271 | 4.271 | 4.271 | 0.0 | 86.11 Neigh | 0.231 | 0.231 | 0.231 | 0.0 | 4.66 Comm | 0.17299 | 0.17299 | 0.17299 | 0.0 | 3.49 Output | 0.020549 | 0.020549 | 0.020549 | 0.0 | 0.41 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.01 Other | | 0.2639 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27829 ave 27829 max 27829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27829 Ave neighs/atom = 239.905 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 : 1145794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145794 -233.61925 -233.61925 23.027109 -67.254734 50.112906 86.223156 -233.61925 0 1145800 -233.61941 -233.61941 1.51114 -0.067611839 5.3057558 -0.70472387 -233.61941 0 1145900 -233.61948 -233.61948 -0.24984856 -0.53030437 -0.18754278 -0.031698515 -233.61948 0 1146000 -233.61948 -233.61948 -0.038324419 0.089780682 -0.2000073 -0.0047466334 -233.61948 0 1146100 -233.61948 -233.61948 -0.0022544351 0.0011869557 0.0019673417 -0.0099176026 -233.61948 0 1146200 -233.61948 -233.61948 -0.0031535188 -0.0029253212 -0.003258555 -0.0032766802 -233.61948 0 1146300 -233.61948 -233.61948 -8.4260523e-08 4.7342194e-06 -5.4058749e-06 4.188739e-07 -233.61948 0 1146400 -233.61948 -233.61948 -6.2529307e-09 1.3422357e-09 -5.6522515e-09 -1.4448776e-08 -233.61948 0 1146459 -233.61948 -233.61948 5.6567443e-09 3.6213089e-08 -1.7608853e-08 -1.6340031e-09 -233.61948 0 Loop time of 9.03651 on 1 procs for 665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.619252125 -233.619479793 -233.619479793 Force two-norm initial, final = 0.266899 8.89205e-11 Force max component initial, final = 0.188236 7.90701e-11 Final line search alpha, max atom move = 1 7.90701e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9566 | 7.9566 | 7.9566 | 0.0 | 88.05 Neigh | 0.22622 | 0.22622 | 0.22622 | 0.0 | 2.50 Comm | 0.2583 | 0.2583 | 0.2583 | 0.0 | 2.86 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 0.01 Other | | 0.5938 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27851 ave 27851 max 27851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27851 Ave neighs/atom = 240.095 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 : 1146459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146459 -233.61039 -233.61039 12.993307 -21.874047 21.303523 39.550444 -233.61039 0 1146500 -233.61043 -233.61043 -1.0254993 -1.6709455 -0.28744918 -1.1181032 -233.61043 0 1146600 -233.61044 -233.61044 0.11622884 0.2466926 0.065304098 0.036689818 -233.61044 0 1146700 -233.61044 -233.61044 0.12283856 -0.21508286 0.43006617 0.15353236 -233.61044 0 1146800 -233.61044 -233.61044 0.017411945 0.13840364 -0.06600013 -0.020167678 -233.61044 0 1146900 -233.61044 -233.61044 -0.19697263 -0.26630348 -0.12173916 -0.20287526 -233.61044 0 1147000 -233.61044 -233.61044 0.0059238087 0.0048702145 0.027888689 -0.014987478 -233.61044 0 1147100 -233.61044 -233.61044 0.096880907 0.13098273 0.080191002 0.079468992 -233.61044 0 1147200 -233.61044 -233.61044 -0.013220108 -0.014914506 -0.0067285615 -0.018017255 -233.61044 0 1147300 -233.61044 -233.61044 -0.0020409849 0.00010633692 -0.0069144337 0.00068514214 -233.61044 0 1147400 -233.61044 -233.61044 -1.7095653e-05 -0.0001517892 0.00017972489 -7.9222648e-05 -233.61044 0 1147500 -233.61044 -233.61044 9.5838671e-08 4.6185565e-06 -4.9236668e-06 5.9262628e-07 -233.61044 0 1147532 -233.61044 -233.61044 2.1196279e-07 3.646542e-07 5.0034421e-08 2.2119976e-07 -233.61044 0 Loop time of 14.3745 on 1 procs for 1073 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.610389719 -233.610436828 -233.610436828 Force two-norm initial, final = 0.111109 1.23721e-09 Force max component initial, final = 0.0863489 7.96186e-10 Final line search alpha, max atom move = 1 7.96186e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.055 | 13.055 | 13.055 | 0.0 | 90.82 Neigh | 0.066232 | 0.066232 | 0.066232 | 0.0 | 0.46 Comm | 0.32781 | 0.32781 | 0.32781 | 0.0 | 2.28 Output | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.00 Modify | 0.0021927 | 0.0021927 | 0.0021927 | 0.0 | 0.02 Other | | 0.9228 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27865 ave 27865 max 27865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27865 Ave neighs/atom = 240.216 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 : 1147532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147532 -233.61566 -233.61566 -3.62272 17.624668 -10.37767 -18.115157 -233.61566 0 1147600 -233.61568 -233.61568 -0.29324728 0.10515483 -0.36496584 -0.61993082 -233.61568 0 1147700 -233.61568 -233.61568 0.2857302 0.32889796 0.33381694 0.19447569 -233.61568 0 1147800 -233.61568 -233.61568 0.1153389 0.11987568 0.18328216 0.042858864 -233.61568 0 1147900 -233.61568 -233.61568 0.031627213 0.035818699 0.023517271 0.035545668 -233.61568 0 1148000 -233.61568 -233.61568 -0.018668884 -0.023351791 -0.031166525 -0.0014883352 -233.61568 0 1148100 -233.61568 -233.61568 -0.010652606 -0.024217672 -0.017279406 0.0095392618 -233.61568 0 1148200 -233.61568 -233.61568 0.01177725 0.016353959 0.021725931 -0.0027481402 -233.61568 0 1148300 -233.61568 -233.61568 0.00022879192 0.0015373764 -0.00033633945 -0.00051466118 -233.61568 0 1148400 -233.61568 -233.61568 -0.0049177102 -0.0050724027 -0.00094047476 -0.008740253 -233.61568 0 1148500 -233.61568 -233.61568 1.9476641e-06 1.5297102e-07 -1.4709316e-05 2.0399337e-05 -233.61568 0 1148579 -233.61568 -233.61568 -3.517896e-05 -3.6808297e-05 -3.6391826e-05 -3.2336758e-05 -233.61568 0 Loop time of 14.0643 on 1 procs for 1047 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.615660143 -233.61567906 -233.61567906 Force two-norm initial, final = 0.0610371 1.70994e-07 Force max component initial, final = 0.0395514 8.03616e-08 Final line search alpha, max atom move = 1 8.03616e-08 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.674 | 12.674 | 12.674 | 0.0 | 90.11 Neigh | 0.047648 | 0.047648 | 0.047648 | 0.0 | 0.34 Comm | 0.39192 | 0.39192 | 0.39192 | 0.0 | 2.79 Output | 0.016723 | 0.016723 | 0.016723 | 0.0 | 0.12 Modify | 0.022588 | 0.022588 | 0.022588 | 0.0 | 0.16 Other | | 0.9117 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 1148579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148579 -233.6348 -233.6348 -17.292851 59.956371 -39.366504 -72.46842 -233.6348 0 1148600 -233.63495 -233.63495 -15.668047 -28.542759 -29.732608 11.271226 -233.63495 0 1148700 -233.63496 -233.63496 0.46846724 0.52349523 0.29235126 0.58955524 -233.63496 0 1148800 -233.63496 -233.63496 0.3012246 0.7297548 0.41875426 -0.24483527 -233.63496 0 1148900 -233.63496 -233.63496 -0.029397521 -0.14880699 -0.14046321 0.20107764 -233.63496 0 1149000 -233.63496 -233.63496 -0.0041945938 0.058724773 -0.017740058 -0.053568497 -233.63496 0 1149100 -233.63496 -233.63496 -0.0015063518 0.0010108646 -0.0067330804 0.0012031605 -233.63496 0 1149200 -233.63496 -233.63496 -4.9407194e-05 -0.0003645073 0.00012431335 9.1972374e-05 -233.63496 0 1149300 -233.63496 -233.63496 -4.3886735e-07 -3.2173662e-06 2.5794862e-06 -6.7872201e-07 -233.63496 0 1149344 -233.63496 -233.63496 -1.2376472e-08 -1.8935316e-07 -1.5932739e-07 3.1155113e-07 -233.63496 0 Loop time of 10.441 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.634801806 -233.634963986 -233.634963986 Force two-norm initial, final = 0.226017 1.50576e-09 Force max component initial, final = 0.15822 6.80233e-10 Final line search alpha, max atom move = 1 6.80233e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2458 | 9.2458 | 9.2458 | 0.0 | 88.55 Neigh | 0.20128 | 0.20128 | 0.20128 | 0.0 | 1.93 Comm | 0.25245 | 0.25245 | 0.25245 | 0.0 | 2.42 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.021881 | 0.021881 | 0.021881 | 0.0 | 0.21 Other | | 0.7193 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27859 ave 27859 max 27859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27859 Ave neighs/atom = 240.164 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 : 1149344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149344 -233.66621 -233.66621 -34.894238 90.975047 -68.434454 -127.22331 -233.66621 0 1149400 -233.66663 -233.66663 1.9770247 0.39888012 0.65357459 4.8786194 -233.66663 0 1149500 -233.66666 -233.66666 2.8330271 4.7752319 2.5887189 1.1351304 -233.66666 0 1149600 -233.66666 -233.66666 0.48409118 0.040519058 0.6469701 0.76478439 -233.66666 0 1149700 -233.66666 -233.66666 0.0012796928 -0.019995614 -0.0067793553 0.030614047 -233.66666 0 1149800 -233.66666 -233.66666 0.060604615 0.070459174 0.07607602 0.035278651 -233.66666 0 1149900 -233.66666 -233.66666 0.0030502989 0.0048958055 0.005018577 -0.00076348597 -233.66666 0 1150000 -233.66666 -233.66666 0.00060494488 0.0005397655 0.00042867518 0.00084639395 -233.66666 0 1150100 -233.66666 -233.66666 7.4235608e-06 -1.161359e-06 -2.4517841e-07 2.367722e-05 -233.66666 0 1150200 -233.66666 -233.66666 -1.5450476e-09 -1.0912024e-09 -1.9448173e-09 -1.599123e-09 -233.66666 0 1150287 -233.66666 -233.66666 3.4403093e-09 2.984306e-09 2.6129625e-09 4.7236594e-09 -233.66666 0 Loop time of 13.078 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.666208673 -233.666658299 -233.666658299 Force two-norm initial, final = 0.378244 1.44279e-11 Force max component initial, final = 0.277754 1.03132e-11 Final line search alpha, max atom move = 1 1.03132e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.223 | 11.223 | 11.223 | 0.0 | 85.82 Neigh | 0.49698 | 0.49698 | 0.49698 | 0.0 | 3.80 Comm | 0.27302 | 0.27302 | 0.27302 | 0.0 | 2.09 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0018461 | 0.0018461 | 0.0018461 | 0.0 | 0.01 Other | | 1.083 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27859 ave 27859 max 27859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27859 Ave neighs/atom = 240.164 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 : 1150287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150287 -233.70738 -233.70738 -41.806568 126.16555 -92.925252 -158.66001 -233.70738 0 1150300 -233.70798 -233.70798 -4.7549815 -7.2032133 -7.3459895 0.2842582 -233.70798 0 1150400 -233.70814 -233.70814 0.5492455 -1.0425788 1.4034234 1.2868919 -233.70814 0 1150500 -233.70814 -233.70814 -0.033873612 -0.095472472 0.13858649 -0.14473486 -233.70814 0 1150600 -233.70814 -233.70814 -0.081328757 0.1272125 -0.13255772 -0.23864105 -233.70814 0 1150700 -233.70814 -233.70814 -0.054916657 -0.018836425 -0.076757763 -0.069155784 -233.70814 0 1150800 -233.70814 -233.70814 -0.00065005082 -0.00039014295 -0.00058601054 -0.00097399897 -233.70814 0 1150900 -233.70814 -233.70814 -2.0715786e-06 -1.319186e-06 -3.3271444e-06 -1.5684054e-06 -233.70814 0 1151000 -233.70814 -233.70814 -6.5152235e-08 6.4759924e-08 -6.5559674e-08 -1.9465695e-07 -233.70814 0 1151100 -233.70814 -233.70814 -1.3919325e-07 -1.0047833e-07 -2.1231334e-07 -1.0478809e-07 -233.70814 0 1151200 -233.70814 -233.70814 -2.3830588e-08 -8.8424908e-09 -3.6555221e-08 -2.6094053e-08 -233.70814 0 1151300 -233.70814 -233.70814 -8.8407201e-09 -6.0202366e-09 -1.0058713e-08 -1.0443211e-08 -233.70814 0 1151400 -233.70814 -233.70814 3.4323265e-09 1.816211e-08 4.6281203e-10 -8.327942e-09 -233.70814 0 1151495 -233.70814 -233.70814 -1.9553801e-09 -4.2929286e-10 -2.2513874e-09 -3.1854601e-09 -233.70814 0 Loop time of 16.475 on 1 procs for 1208 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.707383923 -233.708138254 -233.708138254 Force two-norm initial, final = 0.493947 8.66187e-12 Force max component initial, final = 0.346356 6.95436e-12 Final line search alpha, max atom move = 1 6.95436e-12 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.753 | 14.753 | 14.753 | 0.0 | 89.55 Neigh | 0.32493 | 0.32493 | 0.32493 | 0.0 | 1.97 Comm | 0.40835 | 0.40835 | 0.40835 | 0.0 | 2.48 Output | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.00 Modify | 0.0024626 | 0.0024626 | 0.0024626 | 0.0 | 0.01 Other | | 0.9857 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27883 ave 27883 max 27883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27883 Ave neighs/atom = 240.371 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 : 1151495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151495 -233.75457 -233.75457 -47.274709 155.96262 -117.31228 -180.47447 -233.75457 0 1151500 -233.7552 -233.7552 -95.272479 -36.411044 -171.96967 -77.436726 -233.7552 0 1151600 -233.75556 -233.75556 -1.8803536 -1.3089564 -3.2001896 -1.131915 -233.75556 0 1151700 -233.75557 -233.75557 -0.2067632 0.1724764 -0.18436658 -0.60839941 -233.75557 0 1151800 -233.75557 -233.75557 -0.17789697 -0.52295243 0.70659874 -0.71733722 -233.75557 0 1151900 -233.75557 -233.75557 -0.017639179 0.036814985 0.011687923 -0.10142044 -233.75557 0 1152000 -233.75557 -233.75557 -0.02000194 0.0085875945 -0.071564105 0.0029706896 -233.75557 0 1152100 -233.75557 -233.75557 -0.00017597154 0.00076375122 -0.00011014565 -0.0011815202 -233.75557 0 1152124 -233.75557 -233.75557 -0.0004965777 -0.0017550392 -0.00084160982 0.0011069159 -233.75557 0 Loop time of 8.97939 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.754566076 -233.755568496 -233.755568496 Force two-norm initial, final = 0.588048 6.677e-06 Force max component initial, final = 0.393934 3.82941e-06 Final line search alpha, max atom move = 1 3.82941e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6631 | 7.6631 | 7.6631 | 0.0 | 85.34 Neigh | 0.53312 | 0.53312 | 0.53312 | 0.0 | 5.94 Comm | 0.25773 | 0.25773 | 0.25773 | 0.0 | 2.87 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.021684 | 0.021684 | 0.021684 | 0.0 | 0.24 Other | | 0.5035 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27905 ave 27905 max 27905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27905 Ave neighs/atom = 240.56 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152124 -233.80272 -233.80272 -48.522234 181.68087 -139.61893 -187.62864 -233.80272 0 1152200 -233.8038 -233.8038 1.2568358 2.1571792 1.4957814 0.11754687 -233.8038 0 1152300 -233.80381 -233.80381 0.31879896 0.51576699 -0.39262924 0.83325914 -233.80381 0 1152400 -233.80381 -233.80381 -0.11914883 0.4077525 -1.3889629 0.62376393 -233.80381 0 1152500 -233.80381 -233.80381 0.0086893416 -0.45214509 0.014221648 0.46399147 -233.80381 0 1152600 -233.80381 -233.80381 0.0071822838 0.12728334 0.082859187 -0.18859567 -233.80381 0 1152700 -233.80381 -233.80381 -0.00060420888 -0.018953013 -0.00024992485 0.017390311 -233.80381 0 1152800 -233.80381 -233.80381 0.02276883 0.03273383 0.0051483821 0.030424277 -233.80381 0 1152900 -233.80381 -233.80381 0.00061472589 0.00050152826 0.00056770874 0.00077494065 -233.80381 0 1153000 -233.80381 -233.80381 2.2406008e-06 3.1920742e-06 2.0525312e-06 1.4771971e-06 -233.80381 0 1153100 -233.80381 -233.80381 8.2060529e-10 1.25636e-08 -2.4660435e-08 1.455865e-08 -233.80381 0 1153200 -233.80381 -233.80381 -3.8378558e-09 -3.0068023e-09 -9.8469871e-09 1.340222e-09 -233.80381 0 1153244 -233.80381 -233.80381 -4.338306e-09 -3.0509553e-09 -9.4089611e-09 -5.5500163e-10 -233.80381 0 Loop time of 15.3406 on 1 procs for 1120 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.802723768 -233.803807842 -233.803807842 Force two-norm initial, final = 0.653635 2.18773e-11 Force max component initial, final = 0.409501 2.0537e-11 Final line search alpha, max atom move = 1 2.0537e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.527 | 13.527 | 13.527 | 0.0 | 88.18 Neigh | 0.41922 | 0.41922 | 0.41922 | 0.0 | 2.73 Comm | 0.35932 | 0.35932 | 0.35932 | 0.0 | 2.34 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.022719 | 0.022719 | 0.022719 | 0.0 | 0.15 Other | | 1.011 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153244 -233.84519 -233.84519 -44.023566 189.86008 -156.93886 -164.99192 -233.84519 0 1153300 -233.84603 -233.84603 -0.004627267 -2.2996967 7.1893927 -4.9035778 -233.84603 0 1153400 -233.84607 -233.84607 2.8723104 6.0427865 -4.5469408 7.1210854 -233.84607 0 1153500 -233.84608 -233.84608 0.17778007 -0.3127648 0.49794864 0.34815635 -233.84608 0 1153600 -233.84608 -233.84608 -0.0079118144 -0.018950619 -0.043007909 0.038223085 -233.84608 0 1153700 -233.84608 -233.84608 -9.4927547e-05 -0.00010331729 -6.1964282e-05 -0.00011950106 -233.84608 0 1153800 -233.84608 -233.84608 -6.2592745e-08 -2.7515258e-07 3.3098264e-07 -2.436083e-07 -233.84608 0 1153900 -233.84608 -233.84608 2.846547e-08 -6.4537916e-08 7.155885e-08 7.8375475e-08 -233.84608 0 1153955 -233.84608 -233.84608 -1.0282202e-08 -2.3380343e-09 -1.0461709e-08 -1.8046862e-08 -233.84608 0 Loop time of 10.2639 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.845185633 -233.84607643 -233.84607643 Force two-norm initial, final = 0.652668 4.74165e-11 Force max component initial, final = 0.41432 3.93859e-11 Final line search alpha, max atom move = 1 3.93859e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5743 | 8.5743 | 8.5743 | 0.0 | 83.54 Neigh | 0.75442 | 0.75442 | 0.75442 | 0.0 | 7.35 Comm | 0.35901 | 0.35901 | 0.35901 | 0.0 | 3.50 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0014904 | 0.0014904 | 0.0014904 | 0.0 | 0.01 Other | | 0.5744 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27740 ave 27740 max 27740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27740 Ave neighs/atom = 239.138 Neighbor list builds = 138 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153955 -233.87411 -233.87411 -25.166357 194.34269 -167.38558 -102.45618 -233.87411 0 1154000 -233.87456 -233.87456 -3.7203335 -3.7150865 -0.37017294 -7.075741 -233.87456 0 1154100 -233.87458 -233.87458 -0.20570573 0.60230178 0.21672248 -1.4361415 -233.87458 0 1154200 -233.87458 -233.87458 -1.0488415 -1.4972005 -0.87447565 -0.77484843 -233.87458 0 1154300 -233.87458 -233.87458 -0.11550743 0.56013107 -0.53284173 -0.37381162 -233.87458 0 1154400 -233.87458 -233.87458 -0.049385957 0.15734178 -0.14296122 -0.16253843 -233.87458 0 1154500 -233.87458 -233.87458 0.0074416473 0.0034956218 0.016294158 0.0025351622 -233.87458 0 1154501 -233.87458 -233.87458 -0.00045177286 0.001814163 -0.0038373223 0.00066784072 -233.87458 0 Loop time of 7.68238 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 = -233.874106168 -233.874583413 -233.874583413 Force two-norm initial, final = 0.605514 1.86167e-05 Force max component initial, final = 0.424057 8.37499e-06 Final line search alpha, max atom move = 1 8.37499e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3804 | 6.3804 | 6.3804 | 0.0 | 83.05 Neigh | 0.52276 | 0.52276 | 0.52276 | 0.0 | 6.80 Comm | 0.23476 | 0.23476 | 0.23476 | 0.0 | 3.06 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.01 Other | | 0.5432 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27760 ave 27760 max 27760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27760 Ave neighs/atom = 239.31 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 : 1154501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154501 -233.88139 -233.88139 -8.1788873 178.83973 -172.72089 -30.655501 -233.88139 0 1154600 -233.88155 -233.88155 0.22146409 0.082715851 0.14961939 0.43205703 -233.88155 0 1154700 -233.88155 -233.88155 0.30467693 1.04855 0.14239273 -0.27691194 -233.88155 0 1154800 -233.88156 -233.88156 0.013573863 0.028686609 -0.05215187 0.06418685 -233.88156 0 1154900 -233.88156 -233.88156 -0.028095574 0.082649565 -0.24098341 0.074047123 -233.88156 0 1154946 -233.88156 -233.88156 0.021060446 0.027231229 0.010546547 0.025403561 -233.88156 0 Loop time of 6.09491 on 1 procs for 445 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.881389411 -233.881555121 -233.881555121 Force two-norm initial, final = 0.546972 9.98321e-05 Force max component initial, final = 0.390205 5.93947e-05 Final line search alpha, max atom move = 1 5.93947e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.385 | 5.385 | 5.385 | 0.0 | 88.35 Neigh | 0.18465 | 0.18465 | 0.18465 | 0.0 | 3.03 Comm | 0.11973 | 0.11973 | 0.11973 | 0.0 | 1.96 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.01 Other | | 0.4045 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27741 ave 27741 max 27741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27741 Ave neighs/atom = 239.147 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 : 1154946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154946 -233.86052 -233.86052 20.281761 151.73951 -170.0363 79.142079 -233.86052 0 1155000 -233.86082 -233.86082 -0.81828759 -1.0342472 -1.7676461 0.34703052 -233.86082 0 1155100 -233.86082 -233.86082 -0.1780701 -0.46010242 0.73356625 -0.80767412 -233.86082 0 1155200 -233.86082 -233.86082 -1.3509059 -0.507132 -2.0714088 -1.4741769 -233.86082 0 1155300 -233.86083 -233.86083 0.18038712 0.16610985 0.21796509 0.15708643 -233.86083 0 1155400 -233.86083 -233.86083 0.22722332 0.49399461 0.092593093 0.095082261 -233.86083 0 1155500 -233.86083 -233.86083 0.13980913 -0.30377408 0.58456145 0.13864001 -233.86083 0 1155600 -233.86083 -233.86083 0.013478644 0.0079315114 0.060871086 -0.028366666 -233.86083 0 1155700 -233.86083 -233.86083 0.00025301224 0.01674459 -0.00025983827 -0.015725715 -233.86083 0 1155800 -233.86083 -233.86083 0.0030560312 0.0022067439 0.002810305 0.0041510449 -233.86083 0 1155900 -233.86083 -233.86083 -0.010579716 -0.011842079 -0.0058945908 -0.014002478 -233.86083 0 1156000 -233.86083 -233.86083 -8.5351841e-05 -0.00050619535 -0.00028698106 0.00053712089 -233.86083 0 1156100 -233.86083 -233.86083 -2.2342552e-07 1.0326995e-06 -1.1439371e-06 -5.5903895e-07 -233.86083 0 1156200 -233.86083 -233.86083 -6.1869148e-09 9.156517e-09 -2.2402396e-08 -5.3148654e-09 -233.86083 0 1156230 -233.86083 -233.86083 3.010862e-10 8.1973497e-09 1.2199584e-09 -8.5140494e-09 -233.86083 0 Loop time of 17.2127 on 1 procs for 1284 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.860516779 -233.860826794 -233.860826794 Force two-norm initial, final = 0.528396 2.72977e-11 Force max component initial, final = 0.370991 1.85755e-11 Final line search alpha, max atom move = 1 1.85755e-11 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.519 | 15.519 | 15.519 | 0.0 | 90.16 Neigh | 0.17775 | 0.17775 | 0.17775 | 0.0 | 1.03 Comm | 0.46768 | 0.46768 | 0.46768 | 0.0 | 2.72 Output | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.00 Modify | 0.059708 | 0.059708 | 0.059708 | 0.0 | 0.35 Other | | 0.9882 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27754 ave 27754 max 27754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27754 Ave neighs/atom = 239.259 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 : 1156230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156230 -233.80812 -233.80812 53.267073 111.79219 -158.82864 206.83767 -233.80812 0 1156300 -233.80934 -233.80934 -0.28913032 -4.9277986 -4.3930916 8.4534993 -233.80934 0 1156400 -233.80939 -233.80939 -0.45944915 -1.8820602 1.1476489 -0.64393613 -233.80939 0 1156500 -233.80939 -233.80939 0.2320438 0.70039233 0.54573549 -0.54999643 -233.80939 0 1156600 -233.80939 -233.80939 0.14743237 0.063497217 0.47936838 -0.10056848 -233.80939 0 1156700 -233.80939 -233.80939 0.20617544 0.022031256 0.38394279 0.21255226 -233.80939 0 1156800 -233.80939 -233.80939 0.067875392 -0.051243138 0.16741526 0.087454059 -233.80939 0 1156900 -233.80939 -233.80939 0.049612166 0.01418894 0.070779502 0.063868056 -233.80939 0 1157000 -233.80939 -233.80939 -0.0089224556 -0.0070858613 -0.011003156 -0.0086783495 -233.80939 0 1157100 -233.80939 -233.80939 -0.00025816859 -0.00077766884 0.00017358133 -0.00017041825 -233.80939 0 1157200 -233.80939 -233.80939 -1.0566845e-06 1.2640921e-06 -4.8632114e-06 4.2906582e-07 -233.80939 0 1157271 -233.80939 -233.80939 2.0303955e-07 3.0842793e-07 6.8280767e-08 2.3240995e-07 -233.80939 0 Loop time of 14.4724 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.808124411 -233.809394905 -233.809394905 Force two-norm initial, final = 0.628847 8.73507e-10 Force max component initial, final = 0.451308 6.72953e-10 Final line search alpha, max atom move = 1 6.72953e-10 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.522 | 12.522 | 12.522 | 0.0 | 86.52 Neigh | 0.54783 | 0.54783 | 0.54783 | 0.0 | 3.79 Comm | 0.317 | 0.317 | 0.317 | 0.0 | 2.19 Output | 0.016753 | 0.016753 | 0.016753 | 0.0 | 0.12 Modify | 0.0021193 | 0.0021193 | 0.0021193 | 0.0 | 0.01 Other | | 1.067 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27725 ave 27725 max 27725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27725 Ave neighs/atom = 239.009 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 : 1157271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157271 -233.72541 -233.72541 83.568754 61.821807 -136.70459 325.58905 -233.72541 0 1157300 -233.72815 -233.72815 -5.9308743 12.556769 -5.1652708 -25.184121 -233.72815 0 1157400 -233.72839 -233.72839 4.5263301 1.8924989 3.2324673 8.4540241 -233.72839 0 1157500 -233.72839 -233.72839 0.10045249 -0.07475788 0.58805119 -0.21193583 -233.72839 0 1157600 -233.72839 -233.72839 -0.48801732 -1.2317415 -0.12847286 -0.1038376 -233.72839 0 1157700 -233.7284 -233.7284 -0.28775358 -0.0027620874 -0.5463093 -0.31418935 -233.7284 0 1157800 -233.7284 -233.7284 0.044669408 0.14075805 0.14472366 -0.15147349 -233.7284 0 1157900 -233.7284 -233.7284 0.0023846688 0.0039002393 0.0013885232 0.0018652441 -233.7284 0 1158000 -233.7284 -233.7284 8.7215271e-07 -0.00022521306 -0.0001635702 0.00039139971 -233.7284 0 1158100 -233.7284 -233.7284 -2.1410123e-09 8.0537549e-10 -1.9622234e-09 -5.2661891e-09 -233.7284 0 1158116 -233.7284 -233.7284 -1.5509436e-08 -9.0251701e-09 -1.5223091e-08 -2.2280048e-08 -233.7284 0 Loop time of 11.795 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 = -233.7254104 -233.72839547 -233.72839547 Force two-norm initial, final = 0.801664 6.38802e-11 Force max component initial, final = 0.710506 4.86122e-11 Final line search alpha, max atom move = 1 4.86122e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.22 | 10.22 | 10.22 | 0.0 | 86.65 Neigh | 0.48492 | 0.48492 | 0.48492 | 0.0 | 4.11 Comm | 0.26507 | 0.26507 | 0.26507 | 0.0 | 2.25 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.00 Modify | 0.02214 | 0.02214 | 0.02214 | 0.0 | 0.19 Other | | 0.8024 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27719 ave 27719 max 27719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27719 Ave neighs/atom = 238.957 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158116 -233.61783 -233.61783 110.60951 10.806021 -114.39651 435.41902 -233.61783 0 1158200 -233.62282 -233.62282 15.952232 15.831791 29.11844 2.9064641 -233.62282 0 1158300 -233.6229 -233.6229 -0.95815621 -0.5708631 -3.0967283 0.79312278 -233.6229 0 1158400 -233.6229 -233.6229 -1.0320677 -1.4715473 -0.039564194 -1.5850915 -233.6229 0 1158500 -233.6229 -233.6229 0.27409122 0.20548718 0.30570742 0.31107905 -233.6229 0 1158600 -233.6229 -233.6229 -0.013801045 -0.027597351 0.041835466 -0.055641249 -233.6229 0 1158700 -233.6229 -233.6229 0.019524306 0.0055075508 0.0039253673 0.049140001 -233.6229 0 1158800 -233.6229 -233.6229 -0.0016838366 -0.0002506513 -0.002072394 -0.0027284646 -233.6229 0 1158886 -233.6229 -233.6229 -2.5775752e-06 -2.1911478e-06 -3.0157094e-06 -2.5258683e-06 -233.6229 0 Loop time of 10.9152 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.617825659 -233.622901284 -233.622901284 Force two-norm initial, final = 1.00974 4.11949e-08 Force max component initial, final = 0.95037 9.19144e-09 Final line search alpha, max atom move = 0.5 4.59572e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4742 | 9.4742 | 9.4742 | 0.0 | 86.80 Neigh | 0.46318 | 0.46318 | 0.46318 | 0.0 | 4.24 Comm | 0.26603 | 0.26603 | 0.26603 | 0.0 | 2.44 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.001533 | 0.001533 | 0.001533 | 0.0 | 0.01 Other | | 0.7099 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27696 ave 27696 max 27696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27696 Ave neighs/atom = 238.759 Neighbor list builds = 110 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 : 1158886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158886 -233.49364 -233.49364 130.39932 -35.840425 -91.485081 518.52346 -233.49364 0 1158900 -233.49938 -233.49938 -48.366509 2.6801407 -75.383297 -72.396371 -233.49938 0 1159000 -233.50052 -233.50052 -3.1385045 0.40327731 -1.8014208 -8.0173701 -233.50052 0 1159100 -233.50054 -233.50054 -0.25322938 1.1233098 -0.3043508 -1.5786471 -233.50054 0 1159200 -233.50054 -233.50054 0.063068456 0.1997962 -0.89958361 0.88899278 -233.50054 0 1159300 -233.50054 -233.50054 0.069189058 0.062731549 0.11751719 0.027318439 -233.50054 0 1159400 -233.50054 -233.50054 0.0012055076 -0.0018244162 0.0037345525 0.0017063864 -233.50054 0 1159500 -233.50054 -233.50054 3.6271106e-05 -6.0980006e-05 0.00015469255 1.5100777e-05 -233.50054 0 1159600 -233.50054 -233.50054 -6.8198556e-07 6.4142376e-06 2.0544861e-05 -2.9005055e-05 -233.50054 0 1159700 -233.50054 -233.50054 3.4530621e-08 -2.5911413e-10 -3.5552071e-09 1.0740618e-07 -233.50054 0 1159708 -233.50054 -233.50054 8.2802681e-09 3.0649648e-08 3.9091858e-08 -4.4900702e-08 -233.50054 0 Loop time of 11.6994 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.493638328 -233.500544325 -233.500544325 Force two-norm initial, final = 1.18388 1.56987e-10 Force max component initial, final = 1.13207 9.80099e-11 Final line search alpha, max atom move = 1 9.80099e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.023 | 10.023 | 10.023 | 0.0 | 85.67 Neigh | 0.64145 | 0.64145 | 0.64145 | 0.0 | 5.48 Comm | 0.3231 | 0.3231 | 0.3231 | 0.0 | 2.76 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.022068 | 0.022068 | 0.022068 | 0.0 | 0.19 Other | | 0.6892 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27705 ave 27705 max 27705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27705 Ave neighs/atom = 238.836 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159708 -233.36162 -233.36162 141.66185 -73.353188 -70.317096 568.65584 -233.36162 0 1159800 -233.3695 -233.3695 -1.3577848 -13.857135 -23.850173 33.633954 -233.3695 0 1159900 -233.36963 -233.36963 0.16490437 0.38898007 0.056874029 0.048859024 -233.36963 0 1160000 -233.36963 -233.36963 -0.11684709 -0.062642093 -0.33713325 0.049234056 -233.36963 0 1160100 -233.36963 -233.36963 0.0040118965 0.0032924434 0.020469336 -0.011726089 -233.36963 0 1160200 -233.36963 -233.36963 0.011607214 0.019102041 0.0082774664 0.0074421351 -233.36963 0 1160300 -233.36963 -233.36963 -0.00063866205 0.00085031708 0.00014908397 -0.0029153872 -233.36963 0 1160348 -233.36963 -233.36963 2.4227011e-06 -5.5787953e-05 -0.00017183591 0.00023489196 -233.36963 0 Loop time of 9.37215 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 = -233.361621416 -233.36963101 -233.36963101 Force two-norm initial, final = 1.29551 7.27466e-07 Force max component initial, final = 1.24193 5.12902e-07 Final line search alpha, max atom move = 1 5.12902e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9479 | 7.9479 | 7.9479 | 0.0 | 84.80 Neigh | 0.75678 | 0.75678 | 0.75678 | 0.0 | 8.07 Comm | 0.1636 | 0.1636 | 0.1636 | 0.0 | 1.75 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0012808 | 0.0012808 | 0.0012808 | 0.0 | 0.01 Other | | 0.5024 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 142 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160348 -233.2296 -233.2296 143.64401 -101.36285 -51.628475 583.92336 -233.2296 0 1160400 -233.23743 -233.23743 -25.306928 15.170939 -101.74023 10.648508 -233.23743 0 1160500 -233.2378 -233.2378 0.047260634 0.15860622 0.73341979 -0.75024411 -233.2378 0 1160600 -233.23781 -233.23781 0.05727875 -0.38238123 -0.36955873 0.92377621 -233.23781 0 1160700 -233.23781 -233.23781 -0.27457618 -0.45191236 -0.13586163 -0.23595456 -233.23781 0 1160800 -233.23781 -233.23781 -0.05082434 -0.074138518 -0.14815222 0.069817719 -233.23781 0 1160900 -233.23781 -233.23781 0.0058537923 0.0031179951 0.0052307672 0.0092126148 -233.23781 0 1161000 -233.23781 -233.23781 -0.0048313078 -0.0024550526 0.0088191005 -0.020857971 -233.23781 0 1161100 -233.23781 -233.23781 -3.3681944e-05 -1.6150284e-05 -2.7740842e-05 -5.7154705e-05 -233.23781 0 1161200 -233.23781 -233.23781 -4.9350778e-08 1.7673323e-07 1.6573772e-07 -4.9052329e-07 -233.23781 0 1161296 -233.23781 -233.23781 1.4996619e-08 9.0159629e-09 4.9143804e-08 -1.3169911e-08 -233.23781 0 Loop time of 13.3121 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 = -233.229601753 -233.237814247 -233.237814247 Force two-norm initial, final = 1.33372 1.13546e-10 Force max component initial, final = 1.27576 1.07408e-10 Final line search alpha, max atom move = 1 1.07408e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.262 | 11.262 | 11.262 | 0.0 | 84.60 Neigh | 0.70679 | 0.70679 | 0.70679 | 0.0 | 5.31 Comm | 0.29328 | 0.29328 | 0.29328 | 0.0 | 2.20 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.018158 | 0.018158 | 0.018158 | 0.0 | 0.14 Other | | 1.032 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161296 -233.10369 -233.10369 136.66022 -120.76647 -38.50616 569.2533 -233.10369 0 1161300 -233.10825 -233.10825 -469.69053 -331.89202 -675.04102 -402.13853 -233.10825 0 1161400 -233.11128 -233.11128 -2.1727208 1.3292081 -5.0132779 -2.8340928 -233.11128 0 1161500 -233.11133 -233.11133 -0.68429715 -1.9652073 -0.1589463 0.071262192 -233.11133 0 1161600 -233.11133 -233.11133 0.079831164 0.40315642 -0.61167296 0.44801003 -233.11133 0 1161700 -233.11133 -233.11133 -0.074853285 -0.088905794 -0.10994365 -0.025710408 -233.11133 0 1161800 -233.11133 -233.11133 0.0026119548 -0.0059324498 -0.015087904 0.028856218 -233.11133 0 1161900 -233.11133 -233.11133 0.013324271 0.019645462 -0.07242545 0.0927528 -233.11133 0 1162000 -233.11133 -233.11133 0.0046396166 0.048013056 -0.052671869 0.018577662 -233.11133 0 1162100 -233.11133 -233.11133 -3.3532902e-06 4.9563849e-05 -7.0816608e-05 1.1192888e-05 -233.11133 0 1162200 -233.11133 -233.11133 -2.2629152e-06 5.4133719e-07 4.7703834e-06 -1.2100466e-05 -233.11133 0 1162300 -233.11133 -233.11133 -3.2248025e-09 9.7698884e-09 -1.8150072e-08 -1.2942234e-09 -233.11133 0 1162400 -233.11133 -233.11133 -2.3626757e-09 4.4152614e-09 -8.9490486e-09 -2.55424e-09 -233.11133 0 1162476 -233.11133 -233.11133 -8.6885614e-10 -6.6518235e-10 -5.3988102e-10 -1.4015051e-09 -233.11133 0 Loop time of 16.2876 on 1 procs for 1180 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.1036911 -233.111333341 -233.111333341 Force two-norm initial, final = 1.30696 4.61311e-12 Force max component initial, final = 1.2442 3.0628e-12 Final line search alpha, max atom move = 1 3.0628e-12 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.227 | 14.227 | 14.227 | 0.0 | 87.35 Neigh | 0.51932 | 0.51932 | 0.51932 | 0.0 | 3.19 Comm | 0.50827 | 0.50827 | 0.50827 | 0.0 | 3.12 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.00 Modify | 0.0023875 | 0.0023875 | 0.0023875 | 0.0 | 0.01 Other | | 1.031 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27652 ave 27652 max 27652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27652 Ave neighs/atom = 238.379 Neighbor list builds = 104 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 : 1162476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162476 -233.13152 -233.13152 -22.17336 -2.6199906 24.541244 -88.441335 -233.13152 0 1162500 -233.13169 -233.13169 -3.1144453 4.0981438 -7.7762277 -5.665252 -233.13169 0 1162600 -233.13171 -233.13171 -1.1507884 -2.5580432 -2.7085106 1.8141886 -233.13171 0 1162700 -233.13171 -233.13171 0.61287571 1.2093954 -0.37025135 0.99948305 -233.13171 0 1162800 -233.13171 -233.13171 -0.27940829 0.32314302 -0.75952963 -0.40183824 -233.13171 0 1162900 -233.13171 -233.13171 0.012427863 0.11069213 -0.033787393 -0.039621148 -233.13171 0 1163000 -233.13171 -233.13171 0.01975234 0.0080946274 0.021166824 0.029995569 -233.13171 0 1163100 -233.13171 -233.13171 2.2286643e-05 6.4061465e-06 3.3082064e-05 2.7371718e-05 -233.13171 0 1163200 -233.13171 -233.13171 -2.8944628e-07 -5.1169848e-06 -5.7472352e-06 9.9958812e-06 -233.13171 0 1163300 -233.13171 -233.13171 -1.3397753e-09 -4.5362162e-10 -2.4704892e-10 -3.3186554e-09 -233.13171 0 1163312 -233.13171 -233.13171 3.3421196e-09 4.4966677e-09 3.3799651e-09 2.149726e-09 -233.13171 0 Loop time of 11.3799 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.131515865 -233.131710919 -233.131710919 Force two-norm initial, final = 0.205561 1.82166e-11 Force max component initial, final = 0.193381 9.83154e-12 Final line search alpha, max atom move = 1 9.83154e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.115 | 10.115 | 10.115 | 0.0 | 88.89 Neigh | 0.21715 | 0.21715 | 0.21715 | 0.0 | 1.91 Comm | 0.26894 | 0.26894 | 0.26894 | 0.0 | 2.36 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.018056 | 0.018056 | 0.018056 | 0.0 | 0.16 Other | | 0.7603 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 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 : 1163312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163312 -233.01016 -233.01016 128.18592 -122.91015 -24.49005 531.95797 -233.01016 0 1163400 -233.01656 -233.01656 5.8192017 24.997697 -8.0525103 0.51241821 -233.01656 0 1163500 -233.01663 -233.01663 -0.68803954 -1.1734136 0.083055227 -0.97376021 -233.01663 0 1163600 -233.01663 -233.01663 -0.051131709 0.69563579 -0.66195721 -0.18707371 -233.01663 0 1163700 -233.01663 -233.01663 -0.26243425 -0.26574672 -0.22610499 -0.29545105 -233.01663 0 1163800 -233.01663 -233.01663 0.0046528062 0.0059905597 0.022574354 -0.014606496 -233.01663 0 1163900 -233.01663 -233.01663 0.016696865 0.025220423 0.0033713278 0.021498845 -233.01663 0 1164000 -233.01663 -233.01663 -0.027788907 -0.066781988 0.0019909645 -0.018575696 -233.01663 0 1164100 -233.01663 -233.01663 0.0024221235 0.00083157281 0.0021737309 0.0042610667 -233.01663 0 1164200 -233.01663 -233.01663 0.0002411649 0.00031951744 0.00015162413 0.00025235314 -233.01663 0 1164300 -233.01663 -233.01663 4.5001169e-06 1.3844273e-05 -4.1610185e-06 3.8170959e-06 -233.01663 0 1164400 -233.01663 -233.01663 4.925256e-09 1.9314577e-07 2.3192965e-07 -4.1029965e-07 -233.01663 0 1164500 -233.01663 -233.01663 -5.2859396e-09 -1.9479995e-08 1.4098697e-08 -1.0476521e-08 -233.01663 0 1164535 -233.01663 -233.01663 5.8730079e-09 2.1205145e-08 -1.3765094e-09 -2.2096122e-09 -233.01663 0 Loop time of 16.968 on 1 procs for 1223 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.01015822 -233.016634785 -233.016634785 Force two-norm initial, final = 1.22373 5.01769e-11 Force max component initial, final = 1.16307 4.63892e-11 Final line search alpha, max atom move = 1 4.63892e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.732 | 14.732 | 14.732 | 0.0 | 86.82 Neigh | 0.61009 | 0.61009 | 0.61009 | 0.0 | 3.60 Comm | 0.51592 | 0.51592 | 0.51592 | 0.0 | 3.04 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.00 Modify | 0.0024421 | 0.0024421 | 0.0024421 | 0.0 | 0.01 Other | | 1.107 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27628 ave 27628 max 27628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27628 Ave neighs/atom = 238.172 Neighbor list builds = 118 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 : 1164535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164535 -232.90907 -232.90907 113.84491 -115.70981 -17.596489 474.84103 -232.90907 0 1164600 -232.9142 -232.9142 -1.1466214 -3.4247023 1.9262348 -1.9413968 -232.9142 0 1164700 -232.9143 -232.9143 -1.4027777 -1.8728024 -1.0727987 -1.262732 -232.9143 0 1164800 -232.9143 -232.9143 -0.60748791 -0.38575083 -0.44501455 -0.99169836 -232.9143 0 1164900 -232.9143 -232.9143 0.93564343 1.1395509 1.2326038 0.43477557 -232.9143 0 1165000 -232.9143 -232.9143 0.093902154 0.20592377 0.077617929 -0.0018352363 -232.9143 0 1165100 -232.9143 -232.9143 0.053827636 0.060501722 0.02679704 0.074184147 -232.9143 0 1165200 -232.9143 -232.9143 0.043637176 0.056532164 0.0309589 0.043420464 -232.9143 0 1165300 -232.9143 -232.9143 -0.0046561484 -0.033213292 0.03311283 -0.013867983 -232.9143 0 1165400 -232.9143 -232.9143 -0.0014008546 -0.0023563505 -0.0035276816 0.0016814684 -232.9143 0 1165500 -232.9143 -232.9143 0.00044650261 0.00028301783 0.00045099091 0.0006054991 -232.9143 0 1165600 -232.9143 -232.9143 -1.9296208e-08 -2.9950957e-06 -3.1627785e-06 6.0999855e-06 -232.9143 0 1165700 -232.9143 -232.9143 -5.5339434e-09 1.9494855e-09 -8.1017249e-09 -1.0449591e-08 -232.9143 0 1165794 -232.9143 -232.9143 1.5852675e-08 2.446164e-08 -1.0551516e-09 2.4151537e-08 -232.9143 0 Loop time of 17.1778 on 1 procs for 1259 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.909069346 -232.914303184 -232.914303184 Force two-norm initial, final = 1.09527 7.62635e-11 Force max component initial, final = 1.03859 5.35314e-11 Final line search alpha, max atom move = 1 5.35314e-11 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.288 | 15.288 | 15.288 | 0.0 | 89.00 Neigh | 0.43936 | 0.43936 | 0.43936 | 0.0 | 2.56 Comm | 0.28218 | 0.28218 | 0.28218 | 0.0 | 1.64 Output | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.00 Modify | 0.043375 | 0.043375 | 0.043375 | 0.0 | 0.25 Other | | 1.124 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27574 ave 27574 max 27574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27574 Ave neighs/atom = 237.707 Neighbor list builds = 83 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 : 1165794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165794 -232.82296 -232.82296 98.425971 -103.7897 -11.675575 410.74319 -232.82296 0 1165800 -232.82553 -232.82553 30.137676 66.535423 -2.1045517 25.982156 -232.82553 0 1165900 -232.82677 -232.82677 -0.36857901 4.0178236 -5.0267019 -0.096858732 -232.82677 0 1166000 -232.8268 -232.8268 0.68009337 0.7754061 0.74796986 0.51690415 -232.8268 0 1166100 -232.8268 -232.8268 0.0629599 0.090467516 -0.099375993 0.19778818 -232.8268 0 1166200 -232.8268 -232.8268 0.00034183208 0.0026694567 -0.0095112706 0.0078673101 -232.8268 0 1166299 -232.8268 -232.8268 -0.00078297454 -0.00091006555 -0.0007274434 -0.00071141466 -232.8268 0 Loop time of 7.20611 on 1 procs for 505 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.822958821 -232.826801358 -232.826801358 Force two-norm initial, final = 0.94898 4.08901e-06 Force max component initial, final = 0.898723 1.99214e-06 Final line search alpha, max atom move = 1 1.99214e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1451 | 6.1451 | 6.1451 | 0.0 | 85.28 Neigh | 0.3873 | 0.3873 | 0.3873 | 0.0 | 5.37 Comm | 0.15164 | 0.15164 | 0.15164 | 0.0 | 2.10 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.01 Other | | 0.5209 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27699 ave 27699 max 27699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27699 Ave neighs/atom = 238.784 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 : 1166299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166299 -232.75273 -232.75273 84.027252 -87.898577 -4.9586257 344.93896 -232.75273 0 1166300 -232.75291 -232.75291 -52.872956 -69.145394 -44.110611 -45.362863 -232.75291 0 1166400 -232.75532 -232.75532 0.27075482 2.3504654 4.7034215 -6.2416224 -232.75532 0 1166500 -232.75535 -232.75535 -0.3379733 -0.31487624 -0.01635257 -0.68269108 -232.75535 0 1166600 -232.75535 -232.75535 -0.068717475 -0.15400716 -0.32101633 0.26887107 -232.75535 0 1166700 -232.75535 -232.75535 0.0064267939 0.079540547 0.029955835 -0.090216001 -232.75535 0 1166800 -232.75535 -232.75535 0.0016433295 0.0017681583 0.00227473 0.00088710012 -232.75535 0 1166900 -232.75535 -232.75535 0.00014285661 0.00019179839 3.9424348e-05 0.00019734709 -232.75535 0 1167000 -232.75535 -232.75535 1.0271354e-05 2.5287358e-06 1.7261755e-05 1.102357e-05 -232.75535 0 1167100 -232.75535 -232.75535 -4.8298958e-09 -1.3289278e-08 1.004221e-09 -2.2046303e-09 -232.75535 0 1167140 -232.75535 -232.75535 -2.1015088e-09 -2.9535033e-09 -1.7466655e-09 -1.6043577e-09 -232.75535 0 Loop time of 11.8877 on 1 procs for 841 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.752734009 -232.755353064 -232.755353064 Force two-norm initial, final = 0.796434 1.11559e-11 Force max component initial, final = 0.754977 6.46679e-12 Final line search alpha, max atom move = 1 6.46679e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.333 | 10.333 | 10.333 | 0.0 | 86.92 Neigh | 0.5246 | 0.5246 | 0.5246 | 0.0 | 4.41 Comm | 0.30712 | 0.30712 | 0.30712 | 0.0 | 2.58 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.02215 | 0.02215 | 0.02215 | 0.0 | 0.19 Other | | 0.7009 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27680 ave 27680 max 27680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27680 Ave neighs/atom = 238.621 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 : 1167140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167140 -232.69927 -232.69927 59.757267 -74.883054 -3.7206287 257.87548 -232.69927 0 1167200 -232.70075 -232.70075 -0.46361705 -1.7115563 1.3668708 -1.0461656 -232.70075 0 1167300 -232.70079 -232.70079 0.83756233 -1.4402426 1.1479257 2.805004 -232.70079 0 1167400 -232.70079 -232.70079 -0.011803952 -0.10276142 0.17703187 -0.1096823 -232.70079 0 1167500 -232.70079 -232.70079 -0.17127466 -0.72206499 1.0242149 -0.81597391 -232.70079 0 1167600 -232.70079 -232.70079 -0.16190629 -0.09393958 -0.11605144 -0.27572785 -232.70079 0 1167700 -232.70079 -232.70079 -0.011369598 -0.015185603 -0.0045985374 -0.014324654 -232.70079 0 1167800 -232.70079 -232.70079 -0.00186127 -0.00024774097 -0.0048177845 -0.00051828459 -232.70079 0 1167900 -232.70079 -232.70079 -5.231893e-06 5.6085762e-05 -4.660038e-05 -2.5181061e-05 -232.70079 0 1167995 -232.70079 -232.70079 -1.4673749e-08 -7.5856647e-08 7.6506343e-08 -4.4670943e-08 -232.70079 0 Loop time of 11.821 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.699269868 -232.700787714 -232.700787714 Force two-norm initial, final = 0.60112 2.55973e-10 Force max component initial, final = 0.56457 1.67522e-10 Final line search alpha, max atom move = 1 1.67522e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.327 | 10.327 | 10.327 | 0.0 | 87.36 Neigh | 0.40307 | 0.40307 | 0.40307 | 0.0 | 3.41 Comm | 0.3171 | 0.3171 | 0.3171 | 0.0 | 2.68 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.018032 | 0.018032 | 0.018032 | 0.0 | 0.15 Other | | 0.7552 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27644 ave 27644 max 27644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27644 Ave neighs/atom = 238.31 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167995 -232.6628 -232.6628 40.145454 -52.159926 -7.0146965 179.61099 -232.6628 0 1168000 -232.66327 -232.66327 -10.775975 39.051968 -49.365535 -22.014357 -232.66327 0 1168100 -232.66352 -232.66352 -0.35831052 0.48927617 -1.4197963 -0.14441142 -232.66352 0 1168200 -232.66352 -232.66352 -0.16600207 0.03316451 -0.19336731 -0.3378034 -232.66352 0 1168300 -232.66352 -232.66352 0.041133929 0.34767486 -0.29589937 0.071626298 -232.66352 0 1168400 -232.66352 -232.66352 -0.015762279 0.054631746 -0.030766727 -0.071151858 -232.66352 0 1168500 -232.66352 -232.66352 -0.0003129396 0.0020592516 -0.00013799528 -0.0028600751 -232.66352 0 1168600 -232.66352 -232.66352 -9.2623819e-05 -0.00085721253 -0.0001003669 0.00067970798 -232.66352 0 1168601 -232.66352 -232.66352 0.0017010711 -0.00083480644 0.0076958741 -0.0017578544 -232.66352 0 Loop time of 8.47074 on 1 procs for 606 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.662797907 -232.663521078 -232.663521078 Force two-norm initial, final = 0.418697 1.75424e-05 Force max component initial, final = 0.393303 1.68539e-05 Final line search alpha, max atom move = 1 1.68539e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2977 | 7.2977 | 7.2977 | 0.0 | 86.15 Neigh | 0.34526 | 0.34526 | 0.34526 | 0.0 | 4.08 Comm | 0.25426 | 0.25426 | 0.25426 | 0.0 | 3.00 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.01 Other | | 0.5721 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27648 ave 27648 max 27648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27648 Ave neighs/atom = 238.345 Neighbor list builds = 70 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 : 1168601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168601 -232.64343 -232.64343 21.385183 -27.287888 -2.2998503 93.743288 -232.64343 0 1168700 -232.64364 -232.64364 1.8477616 0.2916723 2.4094847 2.8421277 -232.64364 0 1168800 -232.64364 -232.64364 0.48897478 0.87123466 0.27699864 0.31869103 -232.64364 0 1168900 -232.64364 -232.64364 -0.28666807 -0.4734609 -0.053390356 -0.33315296 -232.64364 0 1169000 -232.64364 -232.64364 -0.01188745 -0.0038782194 -0.012623389 -0.019160741 -232.64364 0 1169100 -232.64364 -232.64364 -0.0007614922 -0.00085694079 -0.0028159105 0.0013883747 -232.64364 0 1169200 -232.64364 -232.64364 -6.6847853e-06 -8.8276055e-06 -7.6804798e-06 -3.5462707e-06 -232.64364 0 1169247 -232.64364 -232.64364 2.0106234e-06 -2.749155e-06 1.6109396e-06 7.1700857e-06 -232.64364 0 Loop time of 8.78966 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 = -232.643430244 -232.643641837 -232.643641837 Force two-norm initial, final = 0.218834 1.83672e-08 Force max component initial, final = 0.205302 1.57026e-08 Final line search alpha, max atom move = 1 1.57026e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.805 | 7.805 | 7.805 | 0.0 | 88.80 Neigh | 0.17172 | 0.17172 | 0.17172 | 0.0 | 1.95 Comm | 0.13903 | 0.13903 | 0.13903 | 0.0 | 1.58 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.00 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.01 Other | | 0.6724 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27634 ave 27634 max 27634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27634 Ave neighs/atom = 238.224 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169247 -232.64121 -232.64121 4.4307195 0.027168082 0.017206118 13.247784 -232.64121 0 1169300 -232.64122 -232.64122 -0.63174141 -0.43408992 -0.50229429 -0.95884002 -232.64122 0 1169400 -232.64122 -232.64122 -0.080842925 -0.64920466 -0.21330862 0.6199845 -232.64122 0 1169500 -232.64122 -232.64122 0.41124373 0.19991767 0.86761815 0.16619536 -232.64122 0 1169600 -232.64122 -232.64122 -0.1328872 0.38097721 -1.1252324 0.34559354 -232.64122 0 1169700 -232.64122 -232.64122 0.032368225 0.010752881 0.04016009 0.046191704 -232.64122 0 1169800 -232.64122 -232.64122 -0.00042565608 -0.0018877782 -1.6138489e-05 0.00062694841 -232.64122 0 1169900 -232.64122 -232.64122 -1.2453667e-06 -0.00021935621 0.00019887134 1.6748775e-05 -232.64122 0 1170000 -232.64122 -232.64122 -4.5362092e-07 -3.0159241e-06 2.0455728e-06 -3.9051142e-07 -232.64122 0 1170100 -232.64122 -232.64122 -2.2775443e-10 3.4476401e-09 -5.4096204e-09 1.278717e-09 -232.64122 0 1170140 -232.64122 -232.64122 -1.6500972e-10 9.4073144e-10 -2.5561213e-10 -1.1801485e-09 -232.64122 0 Loop time of 11.982 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 = -232.641208779 -232.641223505 -232.641223505 Force two-norm initial, final = 0.0314999 5.08401e-12 Force max component initial, final = 0.0290154 2.58477e-12 Final line search alpha, max atom move = 1 2.58477e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.79 | 10.79 | 10.79 | 0.0 | 90.05 Neigh | 0.02945 | 0.02945 | 0.02945 | 0.0 | 0.25 Comm | 0.41193 | 0.41193 | 0.41193 | 0.0 | 3.44 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.0018368 | 0.0018368 | 0.0018368 | 0.0 | 0.02 Other | | 0.7482 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 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 : 1170140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170140 -232.65616 -232.65616 -14.863596 22.70499 0.97262157 -68.268401 -232.65616 0 1170200 -232.65628 -232.65628 2.3737472 6.6760519 -2.6140559 3.0592457 -232.65628 0 1170300 -232.65629 -232.65629 0.57120855 1.1608156 1.1357304 -0.58292034 -232.65629 0 1170400 -232.65629 -232.65629 0.091366187 0.099491481 -0.11877183 0.29337891 -232.65629 0 1170500 -232.65629 -232.65629 0.013303249 0.023364434 0.0037699847 0.012775328 -232.65629 0 1170532 -232.65629 -232.65629 0.0065837975 0.028091729 0.020043799 -0.028384135 -232.65629 0 Loop time of 5.42526 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.65616194 -232.656285978 -232.656285978 Force two-norm initial, final = 0.161453 9.80082e-05 Force max component initial, final = 0.149524 6.21686e-05 Final line search alpha, max atom move = 1 6.21686e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6797 | 4.6797 | 4.6797 | 0.0 | 86.26 Neigh | 0.21881 | 0.21881 | 0.21881 | 0.0 | 4.03 Comm | 0.19892 | 0.19892 | 0.19892 | 0.0 | 3.67 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.01 Other | | 0.3269 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27645 ave 27645 max 27645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27645 Ave neighs/atom = 238.319 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 : 1170532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170532 -232.68823 -232.68823 -32.84995 43.489312 6.6509654 -148.69013 -232.68823 0 1170600 -232.68874 -232.68874 4.0647488 2.3634218 6.9052707 2.9255538 -232.68874 0 1170700 -232.68876 -232.68876 -1.4887258 -1.5323406 -4.1504945 1.2166577 -232.68876 0 1170800 -232.68876 -232.68876 0.19386531 -0.27585232 0.21172713 0.64572112 -232.68876 0 1170900 -232.68876 -232.68876 0.04360165 0.31474346 0.052901135 -0.23683964 -232.68876 0 1171000 -232.68876 -232.68876 -0.049829484 0.14156185 -0.051822894 -0.2392274 -232.68876 0 1171100 -232.68876 -232.68876 0.013888661 0.016466901 0.017240797 0.0079582831 -232.68876 0 1171200 -232.68876 -232.68876 0.016701959 0.023772336 0.014449958 0.011883582 -232.68876 0 1171300 -232.68876 -232.68876 7.3613695e-05 0.00047264926 -0.00030651449 5.4706315e-05 -232.68876 0 1171338 -232.68876 -232.68876 3.2755188e-07 3.4946929e-07 3.0829887e-07 3.2488748e-07 -232.68876 0 Loop time of 11.2536 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.688230352 -232.688761075 -232.688761075 Force two-norm initial, final = 0.347152 2.08194e-09 Force max component initial, final = 0.325649 7.65257e-10 Final line search alpha, max atom move = 1 7.65257e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9175 | 9.9175 | 9.9175 | 0.0 | 88.13 Neigh | 0.37397 | 0.37397 | 0.37397 | 0.0 | 3.32 Comm | 0.22067 | 0.22067 | 0.22067 | 0.0 | 1.96 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0016308 | 0.0016308 | 0.0016308 | 0.0 | 0.01 Other | | 0.7394 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27649 ave 27649 max 27649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27649 Ave neighs/atom = 238.353 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 : 1171338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171338 -232.73732 -232.73732 -55.457071 63.751453 2.6452703 -232.76793 -232.73732 0 1171400 -232.73852 -232.73852 2.5916949 -4.9206366 3.0229149 9.6728063 -232.73852 0 1171500 -232.73857 -232.73857 -1.7466204 -0.60186369 -2.4921601 -2.1458375 -232.73857 0 1171600 -232.73858 -232.73858 -0.083834184 -0.00071748225 0.44936096 -0.70014603 -232.73858 0 1171700 -232.73858 -232.73858 -0.0039372434 0.014377153 -0.025706277 -0.00048260656 -232.73858 0 1171800 -232.73858 -232.73858 -0.0036679007 -0.002522494 -0.0021685762 -0.006312632 -232.73858 0 1171900 -232.73858 -232.73858 -0.00719305 -0.0017999561 -0.012693794 -0.0070854001 -232.73858 0 1171942 -232.73858 -232.73858 -0.015669694 -0.016027444 -0.010906086 -0.020075551 -232.73858 0 Loop time of 8.69767 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.73731782 -232.7385766 -232.7385766 Force two-norm initial, final = 0.539701 6.17686e-05 Force max component initial, final = 0.509731 4.39641e-05 Final line search alpha, max atom move = 1 4.39641e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2389 | 7.2389 | 7.2389 | 0.0 | 83.23 Neigh | 0.60689 | 0.60689 | 0.60689 | 0.0 | 6.98 Comm | 0.25252 | 0.25252 | 0.25252 | 0.0 | 2.90 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.021652 | 0.021652 | 0.021652 | 0.0 | 0.25 Other | | 0.5774 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171942 -232.80324 -232.80324 -73.004391 80.634233 1.4750849 -301.12249 -232.80324 0 1172000 -232.80537 -232.80537 -8.4689141 18.000039 -20.327525 -23.079257 -232.80537 0 1172100 -232.80545 -232.80545 0.091998599 3.7433471 -3.5800574 0.11270619 -232.80545 0 1172200 -232.80545 -232.80545 -0.029562324 -0.41030263 0.61674078 -0.29512512 -232.80545 0 1172300 -232.80545 -232.80545 -0.028963239 -0.054411116 0.022932312 -0.055410914 -232.80545 0 1172400 -232.80545 -232.80545 -3.7988146e-05 3.7677502e-07 3.648487e-06 -0.0001179897 -232.80545 0 1172432 -232.80545 -232.80545 4.3225309e-05 2.9044147e-06 2.7540093e-07 0.00012649611 -232.80545 0 Loop time of 7.03373 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.803243799 -232.805451863 -232.805451863 Force two-norm initial, final = 0.697619 5.36912e-07 Force max component initial, final = 0.659293 2.76968e-07 Final line search alpha, max atom move = 1 2.76968e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8318 | 5.8318 | 5.8318 | 0.0 | 82.91 Neigh | 0.49976 | 0.49976 | 0.49976 | 0.0 | 7.11 Comm | 0.18778 | 0.18778 | 0.18778 | 0.0 | 2.67 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.01 Other | | 0.5131 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27675 ave 27675 max 27675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27675 Ave neighs/atom = 238.578 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172432 -232.8855 -232.8855 -91.154253 90.440937 6.861019 -370.76472 -232.8855 0 1172500 -232.88875 -232.88875 -3.5202628 -5.5111042 -19.344126 14.294441 -232.88875 0 1172600 -232.88884 -232.88884 -0.1693309 0.1381988 -1.3589399 0.71274838 -232.88884 0 1172700 -232.88884 -232.88884 0.48202383 0.3297955 0.32461667 0.79165933 -232.88884 0 1172800 -232.88884 -232.88884 0.15772018 -0.28676172 0.55608965 0.20383261 -232.88884 0 1172900 -232.88884 -232.88884 -0.0084488184 0.06125883 -0.092622295 0.0060170099 -232.88884 0 1173000 -232.88884 -232.88884 9.8847606e-05 0.0013919975 0.0011717972 -0.0022672519 -232.88884 0 1173100 -232.88884 -232.88884 -0.00013752392 -0.00024846836 -0.00013720668 -2.6896712e-05 -232.88884 0 1173200 -232.88884 -232.88884 -1.3793712e-08 -1.145384e-06 -6.6576036e-07 1.7697632e-06 -232.88884 0 1173300 -232.88884 -232.88884 -1.1450126e-08 1.3467754e-08 -1.7717355e-08 -3.0100776e-08 -232.88884 0 1173336 -232.88884 -232.88884 3.4538139e-09 -2.0189298e-09 7.3109516e-09 5.0694199e-09 -232.88884 0 Loop time of 12.8296 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.885502446 -232.888841253 -232.888841253 Force two-norm initial, final = 0.854102 2.08601e-11 Force max component initial, final = 0.811563 1.5999e-11 Final line search alpha, max atom move = 1 1.5999e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.202 | 11.202 | 11.202 | 0.0 | 87.31 Neigh | 0.67422 | 0.67422 | 0.67422 | 0.0 | 5.26 Comm | 0.28192 | 0.28192 | 0.28192 | 0.0 | 2.20 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.022336 | 0.022336 | 0.022336 | 0.0 | 0.17 Other | | 0.6492 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27584 ave 27584 max 27584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27584 Ave neighs/atom = 237.793 Neighbor list builds = 113 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173336 -232.98281 -232.98281 -102.94094 102.72458 11.788833 -423.33624 -232.98281 0 1173400 -232.98728 -232.98728 -4.9975469 -1.4551076 -10.962753 -2.5747803 -232.98728 0 1173500 -232.98736 -232.98736 1.4174002 -0.025878138 3.4854494 0.79262934 -232.98736 0 1173600 -232.98737 -232.98737 0.21412289 -0.040655469 0.30107386 0.38195029 -232.98737 0 1173700 -232.98737 -232.98737 0.19485052 1.0679434 -0.80346597 0.32007416 -232.98737 0 1173800 -232.98737 -232.98737 -0.03181057 -0.02543796 -0.032691689 -0.037302062 -232.98737 0 1173900 -232.98737 -232.98737 0.006895849 0.026716766 0.010184299 -0.016213518 -232.98737 0 1174000 -232.98737 -232.98737 0.00035137436 -0.00057216696 0.00049719001 0.0011291 -232.98737 0 1174100 -232.98737 -232.98737 -2.3872467e-05 -8.1209265e-06 -3.5218681e-05 -2.8277793e-05 -232.98737 0 1174182 -232.98737 -232.98737 -5.2383599e-08 8.4512359e-07 -8.8984556e-07 -1.1242883e-07 -232.98737 0 Loop time of 11.8056 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.982813836 -232.987366614 -232.987366614 Force two-norm initial, final = 0.975761 2.78989e-09 Force max component initial, final = 0.926353 1.94663e-09 Final line search alpha, max atom move = 1 1.94663e-09 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.393 | 10.393 | 10.393 | 0.0 | 88.04 Neigh | 0.36431 | 0.36431 | 0.36431 | 0.0 | 3.09 Comm | 0.32085 | 0.32085 | 0.32085 | 0.0 | 2.72 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.00 Modify | 0.042546 | 0.042546 | 0.042546 | 0.0 | 0.36 Other | | 0.6844 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27602 ave 27602 max 27602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27602 Ave neighs/atom = 237.948 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174182 -233.0934 -233.0934 -112.32768 109.11432 18.410518 -464.50787 -233.0934 0 1174200 -233.09831 -233.09831 -0.29583235 20.44811 -63.817653 42.482047 -233.09831 0 1174300 -233.09904 -233.09904 2.438679 -1.247348 -5.0895909 13.652976 -233.09904 0 1174400 -233.09905 -233.09905 -0.50557698 -0.78681583 -0.44270391 -0.2872112 -233.09905 0 1174500 -233.09906 -233.09906 0.021095731 -0.16708606 0.40240904 -0.17203579 -233.09906 0 1174600 -233.09906 -233.09906 0.057988559 0.0033058361 0.022837218 0.14782262 -233.09906 0 1174700 -233.09906 -233.09906 0.0049267774 0.0030265214 0.0076922418 0.0040615689 -233.09906 0 1174800 -233.09906 -233.09906 -0.0058747958 -0.022638624 0.020465415 -0.015451178 -233.09906 0 1174879 -233.09906 -233.09906 -0.00038583092 -0.00031766932 0.00049009141 -0.0013299149 -233.09906 0 Loop time of 9.97777 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.093399494 -233.099056282 -233.099056282 Force two-norm initial, final = 1.06988 4.64881e-06 Force max component initial, final = 1.01609 2.90943e-06 Final line search alpha, max atom move = 1 2.90943e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.648 | 8.648 | 8.648 | 0.0 | 86.67 Neigh | 0.41728 | 0.41728 | 0.41728 | 0.0 | 4.18 Comm | 0.23727 | 0.23727 | 0.23727 | 0.0 | 2.38 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.0014734 | 0.0014734 | 0.0014734 | 0.0 | 0.01 Other | | 0.6735 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27655 ave 27655 max 27655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27655 Ave neighs/atom = 238.405 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174879 -233.21431 -233.21431 -120.93433 109.19961 29.587172 -501.58976 -233.21431 0 1174900 -233.22021 -233.22021 50.211117 19.222339 -84.432893 215.84391 -233.22021 0 1175000 -233.22096 -233.22096 2.007268 15.846518 -1.9837617 -7.8409524 -233.22096 0 1175100 -233.22097 -233.22097 -0.25009029 -1.9038518 -0.11215939 1.2657403 -233.22097 0 1175200 -233.22097 -233.22097 -0.2810576 -0.71694933 -0.13103035 0.0048068817 -233.22097 0 1175300 -233.22097 -233.22097 0.042393585 0.068428751 0.036989455 0.021762549 -233.22097 0 1175400 -233.22097 -233.22097 0.00073418806 0.0024162954 0.00069101678 -0.00090474796 -233.22097 0 1175427 -233.22097 -233.22097 0.0040269373 0.0035477102 0.0061744484 0.0023586534 -233.22097 0 Loop time of 7.97049 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.214309343 -233.220970067 -233.220970067 Force two-norm initial, final = 1.15177 1.64355e-05 Force max component initial, final = 1.0968 1.3497e-05 Final line search alpha, max atom move = 1 1.3497e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7946 | 6.7946 | 6.7946 | 0.0 | 85.25 Neigh | 0.54789 | 0.54789 | 0.54789 | 0.0 | 6.87 Comm | 0.21296 | 0.21296 | 0.21296 | 0.0 | 2.67 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.01 Other | | 0.4137 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27645 ave 27645 max 27645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27645 Ave neighs/atom = 238.319 Neighbor list builds = 103 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175427 -233.34156 -233.34156 -125.17159 96.273203 37.760559 -509.54854 -233.34156 0 1175500 -233.34857 -233.34857 1.206972 2.2341429 1.9095049 -0.52273183 -233.34857 0 1175600 -233.34875 -233.34875 3.132649 1.702027 8.8497101 -1.1537901 -233.34875 0 1175700 -233.34875 -233.34875 -0.035325866 -0.051254649 0.9166685 -0.97139145 -233.34875 0 1175800 -233.34875 -233.34875 0.0045019982 0.029467098 -0.019565722 0.0036046185 -233.34875 0 1175900 -233.34875 -233.34875 -0.001264162 -0.00093464757 -0.00093882922 -0.0019190092 -233.34875 0 1176000 -233.34875 -233.34875 -7.3882475e-06 -2.2337541e-05 -1.6028017e-05 1.6200815e-05 -233.34875 0 1176100 -233.34875 -233.34875 3.5802677e-06 3.3953393e-06 2.983085e-06 4.3623787e-06 -233.34875 0 1176177 -233.34875 -233.34875 2.9908378e-08 -2.5396527e-09 7.8967086e-08 1.32977e-08 -233.34875 0 Loop time of 10.6236 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.341559273 -233.34875228 -233.34875228 Force two-norm initial, final = 1.16567 5.33762e-10 Force max component initial, final = 1.11378 1.72547e-10 Final line search alpha, max atom move = 1 1.72547e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1178 | 9.1178 | 9.1178 | 0.0 | 85.83 Neigh | 0.45704 | 0.45704 | 0.45704 | 0.0 | 4.30 Comm | 0.28827 | 0.28827 | 0.28827 | 0.0 | 2.71 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0015111 | 0.0015111 | 0.0015111 | 0.0 | 0.01 Other | | 0.7587 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27637 ave 27637 max 27637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27637 Ave neighs/atom = 238.25 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176177 -233.46936 -233.46936 -123.73918 75.714382 52.272456 -499.20436 -233.46936 0 1176200 -233.47542 -233.47542 -7.2275086 -9.6443148 11.095899 -23.13411 -233.47542 0 1176300 -233.47637 -233.47637 -18.038674 -13.013045 -17.24012 -23.862856 -233.47637 0 1176400 -233.47641 -233.47641 0.02370132 0.52394999 -0.95569254 0.50284651 -233.47641 0 1176500 -233.47641 -233.47641 0.42378636 0.10797908 0.7811111 0.38226891 -233.47641 0 1176600 -233.47641 -233.47641 -0.060478613 0.13592462 -0.10808025 -0.20928021 -233.47641 0 1176700 -233.47641 -233.47641 -0.0039028033 -0.014811777 -0.0026827762 0.0057861433 -233.47641 0 1176800 -233.47641 -233.47641 -0.0001555844 -2.4406757e-05 -0.00063891601 0.00019656956 -233.47641 0 1176900 -233.47641 -233.47641 -4.4551664e-08 -9.4359294e-07 -1.139961e-06 1.949899e-06 -233.47641 0 1176946 -233.47641 -233.47641 -2.9509256e-10 -4.0830201e-09 -1.2031845e-09 4.400927e-09 -233.47641 0 Loop time of 11.0629 on 1 procs for 769 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.469361118 -233.47640665 -233.47640665 Force two-norm initial, final = 1.13851 8.54972e-11 Force max component initial, final = 1.09074 1.87444e-11 Final line search alpha, max atom move = 1 1.87444e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0154 | 9.0154 | 9.0154 | 0.0 | 81.49 Neigh | 0.62251 | 0.62251 | 0.62251 | 0.0 | 5.63 Comm | 0.3985 | 0.3985 | 0.3985 | 0.0 | 3.60 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.0015252 | 0.0015252 | 0.0015252 | 0.0 | 0.01 Other | | 1.025 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 Neighbor list builds = 127 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 : 1176946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176946 -233.59019 -233.59019 -117.00775 44.604076 71.048079 -466.67539 -233.59019 0 1177000 -233.59578 -233.59578 -41.510027 -37.330388 -28.636489 -58.563205 -233.59578 0 1177100 -233.59635 -233.59635 -1.2352346 2.3078508 -4.1307018 -1.8828528 -233.59635 0 1177200 -233.59641 -233.59641 0.58389259 1.742219 -0.085912793 0.095371584 -233.59641 0 1177300 -233.59641 -233.59641 -0.062757005 -0.049320144 -0.084163789 -0.054787081 -233.59641 0 1177400 -233.59641 -233.59641 -0.12196034 -0.1438182 -0.38186502 0.15980219 -233.59641 0 1177500 -233.59641 -233.59641 -0.0068934832 -0.013229991 0.0025486876 -0.0099991456 -233.59641 0 1177528 -233.59641 -233.59641 -0.0055023256 -0.0065513928 -0.013925408 0.0039698235 -233.59641 0 Loop time of 9.06978 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.590192165 -233.59641051 -233.59641051 Force two-norm initial, final = 1.06328 3.53571e-05 Force max component initial, final = 1.01929 3.0404e-05 Final line search alpha, max atom move = 1 3.0404e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0104 | 7.0104 | 7.0104 | 0.0 | 77.29 Neigh | 1.1957 | 1.1957 | 1.1957 | 0.0 | 13.18 Comm | 0.21499 | 0.21499 | 0.21499 | 0.0 | 2.37 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.01 Other | | 0.6472 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27602 ave 27602 max 27602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27602 Ave neighs/atom = 237.948 Neighbor list builds = 218 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 : 1177528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177528 -233.6958 -233.6958 -101.15568 4.4691915 91.810396 -399.74662 -233.6958 0 1177600 -233.70032 -233.70032 5.8013071 -2.336906 6.2676625 13.473165 -233.70032 0 1177700 -233.70046 -233.70046 0.68115224 0.76531642 -5.4990801 6.7772204 -233.70046 0 1177800 -233.70046 -233.70046 -0.3115686 0.55897617 0.4813121 -1.9749941 -233.70046 0 1177900 -233.70047 -233.70047 0.085419822 0.3573751 1.1812039 -1.2823195 -233.70047 0 1178000 -233.70047 -233.70047 0.0046049426 -0.067095578 -0.053900246 0.13481065 -233.70047 0 1178100 -233.70047 -233.70047 -0.00061801193 -0.001702592 -0.00087873879 0.00072729502 -233.70047 0 1178200 -233.70047 -233.70047 -7.312662e-06 5.6537453e-05 -4.88341e-05 -2.9641339e-05 -233.70047 0 1178295 -233.70047 -233.70047 -4.4546336e-06 -6.3941106e-06 -5.7174972e-06 -1.2522931e-06 -233.70047 0 Loop time of 11.171 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.695801052 -233.700466261 -233.700466261 Force two-norm initial, final = 0.919674 1.90772e-08 Force max component initial, final = 0.872816 1.3956e-08 Final line search alpha, max atom move = 1 1.3956e-08 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3681 | 9.3681 | 9.3681 | 0.0 | 83.86 Neigh | 0.90467 | 0.90467 | 0.90467 | 0.0 | 8.10 Comm | 0.3258 | 0.3258 | 0.3258 | 0.0 | 2.92 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0015521 | 0.0015521 | 0.0015521 | 0.0 | 0.01 Other | | 0.5707 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27603 ave 27603 max 27603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27603 Ave neighs/atom = 237.957 Neighbor list builds = 150 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178295 -233.77801 -233.77801 -76.568 -40.018981 115.05689 -304.74191 -233.77801 0 1178300 -233.77981 -233.77981 -81.545369 -96.818654 -30.686136 -117.13132 -233.77981 0 1178400 -233.78078 -233.78078 -5.5117437 9.9516834 -14.912189 -11.574726 -233.78078 0 1178500 -233.78081 -233.78081 -0.30494344 -0.50239733 1.1123272 -1.5247602 -233.78081 0 1178600 -233.78081 -233.78081 -0.61498519 -1.217481 -0.63385006 0.0063755117 -233.78081 0 1178700 -233.78081 -233.78081 0.0015121256 0.0080412594 0.0053877985 -0.008892681 -233.78081 0 1178800 -233.78081 -233.78081 -0.00112786 -0.021656493 0.011810405 0.0064625083 -233.78081 0 1178900 -233.78081 -233.78081 -0.00060251803 0.00037262639 -0.0010682495 -0.001111931 -233.78081 0 1179000 -233.78081 -233.78081 -3.7729131e-06 2.0339851e-06 -1.2192898e-05 -1.1598269e-06 -233.78081 0 1179083 -233.78081 -233.78081 5.4439741e-07 5.2711566e-07 5.749088e-07 5.3116777e-07 -233.78081 0 Loop time of 11.0746 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.778010029 -233.780812625 -233.780812625 Force two-norm initial, final = 0.734518 2.32945e-09 Force max component initial, final = 0.665199 1.25447e-09 Final line search alpha, max atom move = 1 1.25447e-09 Iterations, force evaluations = 788 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4347 | 9.4347 | 9.4347 | 0.0 | 85.19 Neigh | 0.51755 | 0.51755 | 0.51755 | 0.0 | 4.67 Comm | 0.2004 | 0.2004 | 0.2004 | 0.0 | 1.81 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0016155 | 0.0016155 | 0.0016155 | 0.0 | 0.01 Other | | 0.9199 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27611 ave 27611 max 27611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27611 Ave neighs/atom = 238.026 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179083 -233.83096 -233.83096 -50.545651 -92.510834 135.74612 -194.87223 -233.83096 0 1179100 -233.83197 -233.83197 -4.8284991 -4.920735 -5.1154504 -4.4493117 -233.83197 0 1179200 -233.83215 -233.83215 -0.45885487 0.65643639 1.3260304 -3.3590314 -233.83215 0 1179300 -233.83216 -233.83216 -0.042141174 1.75175 0.078509986 -1.9566835 -233.83216 0 1179400 -233.83216 -233.83216 0.6287952 1.4285788 0.3624282 0.095378593 -233.83216 0 1179500 -233.83216 -233.83216 0.46451081 0.37079774 0.73293462 0.28980006 -233.83216 0 1179600 -233.83216 -233.83216 -0.0019899667 0.0015012757 0.0060943565 -0.013565532 -233.83216 0 1179700 -233.83216 -233.83216 -0.00027489577 -0.00030081912 -0.00013885046 -0.00038501773 -233.83216 0 1179800 -233.83216 -233.83216 -2.706445e-06 -7.5538931e-06 1.922815e-06 -2.4882569e-06 -233.83216 0 1179868 -233.83216 -233.83216 -9.0844441e-09 -1.6284381e-08 -1.4121411e-09 -9.5568103e-09 -233.83216 0 Loop time of 10.9497 on 1 procs for 785 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.830963192 -233.832160232 -233.832160232 Force two-norm initial, final = 0.566068 5.20756e-11 Force max component initial, final = 0.425286 3.55388e-11 Final line search alpha, max atom move = 1 3.55388e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4665 | 9.4665 | 9.4665 | 0.0 | 86.45 Neigh | 0.35078 | 0.35078 | 0.35078 | 0.0 | 3.20 Comm | 0.38633 | 0.38633 | 0.38633 | 0.0 | 3.53 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0016747 | 0.0016747 | 0.0016747 | 0.0 | 0.02 Other | | 0.7441 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27607 ave 27607 max 27607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27607 Ave neighs/atom = 237.991 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 : 1179868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179868 -233.85254 -233.85254 -19.956533 -136.40174 153.90342 -77.371279 -233.85254 0 1179900 -233.85281 -233.85281 -2.4419157 1.4386045 -9.3781166 0.61376507 -233.85281 0 1180000 -233.85283 -233.85283 -0.31554935 -0.30715583 0.47885189 -1.1183441 -233.85283 0 1180100 -233.85283 -233.85283 0.27952074 -0.044043637 0.89797465 -0.015368784 -233.85283 0 1180200 -233.85283 -233.85283 -0.20622569 -0.66747588 0.12032002 -0.07152121 -233.85283 0 1180300 -233.85283 -233.85283 -0.00039945482 0.0066669586 -0.0068998465 -0.00096547659 -233.85283 0 1180400 -233.85283 -233.85283 5.71718e-05 5.4134656e-05 8.6981865e-05 3.0398879e-05 -233.85283 0 1180500 -233.85283 -233.85283 -3.2315865e-08 3.0042016e-07 -5.3708921e-07 1.3972145e-07 -233.85283 0 1180600 -233.85283 -233.85283 -1.1952796e-07 -1.1505887e-07 -1.0388009e-07 -1.3964493e-07 -233.85283 0 1180665 -233.85283 -233.85283 4.5841707e-09 4.1384127e-09 4.2209583e-09 5.3931412e-09 -233.85283 0 Loop time of 10.8644 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 = -233.852541125 -233.852828056 -233.852828056 Force two-norm initial, final = 0.481552 2.46086e-11 Force max component initial, final = 0.335834 1.17689e-11 Final line search alpha, max atom move = 1 1.17689e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7102 | 9.7102 | 9.7102 | 0.0 | 89.38 Neigh | 0.16983 | 0.16983 | 0.16983 | 0.0 | 1.56 Comm | 0.24974 | 0.24974 | 0.24974 | 0.0 | 2.30 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0016091 | 0.0016091 | 0.0016091 | 0.0 | 0.01 Other | | 0.7327 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 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 : 1180665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180665 -233.84513 -233.84513 8.0493706 -168.99273 161.99555 31.145291 -233.84513 0 1180700 -233.84528 -233.84528 -2.6383216 -10.807656 -5.5316624 8.4243535 -233.84528 0 1180800 -233.84529 -233.84529 0.90771912 0.5166064 1.7683329 0.43821806 -233.84529 0 1180900 -233.84529 -233.84529 0.13139924 0.10970006 0.13997727 0.1445204 -233.84529 0 1181000 -233.84529 -233.84529 -0.27167516 -0.1483508 -0.038447717 -0.62822696 -233.84529 0 1181100 -233.84529 -233.84529 -0.0055702049 -0.013402894 -0.0055755024 0.0022677815 -233.84529 0 1181200 -233.84529 -233.84529 0.0011088267 0.0024380792 8.9992052e-05 0.00079840894 -233.84529 0 1181248 -233.84529 -233.84529 -0.0069642414 -0.0054096945 -0.002693235 -0.012789795 -233.84529 0 Loop time of 7.98836 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.845127049 -233.845285565 -233.845285565 Force two-norm initial, final = 0.515794 3.1095e-05 Force max component initial, final = 0.368743 2.7907e-05 Final line search alpha, max atom move = 1 2.7907e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.207 | 7.207 | 7.207 | 0.0 | 90.22 Neigh | 0.074744 | 0.074744 | 0.074744 | 0.0 | 0.94 Comm | 0.13061 | 0.13061 | 0.13061 | 0.0 | 1.64 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.01 Other | | 0.5746 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27605 ave 27605 max 27605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27605 Ave neighs/atom = 237.974 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 : 1181248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181248 -233.81495 -233.81495 29.912627 -189.1032 161.01593 117.82515 -233.81495 0 1181300 -233.81546 -233.81546 -8.3236176 -4.9911818 -8.8982395 -11.081431 -233.81546 0 1181400 -233.81548 -233.81548 0.47551789 -0.012053719 1.1695921 0.26901528 -233.81548 0 1181500 -233.81548 -233.81548 0.043579418 -0.035055415 0.041126835 0.12466683 -233.81548 0 1181600 -233.81548 -233.81548 0.45004676 0.49858269 0.73712693 0.11443066 -233.81548 0 1181700 -233.81548 -233.81548 5.9448216e-05 -0.00028990376 -0.00010667491 0.00057492332 -233.81548 0 1181800 -233.81548 -233.81548 5.5050572e-05 4.3725663e-05 8.9923759e-06 0.00011243368 -233.81548 0 1181900 -233.81548 -233.81548 5.9778811e-06 1.1757135e-05 -1.5128257e-08 6.1916362e-06 -233.81548 0 1182000 -233.81548 -233.81548 -8.8106179e-09 -3.8907271e-09 -1.0855759e-08 -1.1685367e-08 -233.81548 0 1182077 -233.81548 -233.81548 -6.262622e-10 -1.3650851e-09 -3.0680492e-10 -2.068966e-10 -233.81548 0 Loop time of 11.4763 on 1 procs for 829 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 = -233.814952247 -233.815479216 -233.815479216 Force two-norm initial, final = 0.603259 4.34784e-12 Force max component initial, final = 0.412634 2.97991e-12 Final line search alpha, max atom move = 1 2.97991e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.082 | 10.082 | 10.082 | 0.0 | 87.85 Neigh | 0.34753 | 0.34753 | 0.34753 | 0.0 | 3.03 Comm | 0.38453 | 0.38453 | 0.38453 | 0.0 | 3.35 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0016563 | 0.0016563 | 0.0016563 | 0.0 | 0.01 Other | | 0.6608 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27611 ave 27611 max 27611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27611 Ave neighs/atom = 238.026 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182077 -233.77012 -233.77012 45.304913 -195.62939 155.64288 175.90124 -233.77012 0 1182100 -233.77099 -233.77099 -3.1322664 -11.615731 -45.094035 47.312966 -233.77099 0 1182200 -233.7711 -233.7711 -4.3648273 -5.6373654 -6.0483013 -1.4088152 -233.7711 0 1182300 -233.7711 -233.7711 -0.51950167 -0.29590696 -0.77123181 -0.49136624 -233.7711 0 1182400 -233.7711 -233.7711 0.09736315 0.14877874 0.071674192 0.071636516 -233.7711 0 1182500 -233.7711 -233.7711 0.010070828 0.062087165 -0.11536961 0.083494926 -233.7711 0 1182600 -233.7711 -233.7711 -4.0598895e-05 0.00065811208 -0.00018947935 -0.00059042942 -233.7711 0 1182700 -233.7711 -233.7711 -1.7572866e-05 -5.7414926e-05 -2.8370299e-05 3.3066628e-05 -233.7711 0 1182800 -233.7711 -233.7711 -1.0723919e-06 -1.1608835e-05 -1.1162301e-05 1.955396e-05 -233.7711 0 1182900 -233.7711 -233.7711 5.647943e-09 5.3084568e-09 6.9415453e-09 4.6938268e-09 -233.7711 0 1182903 -233.7711 -233.7711 9.7841495e-09 5.0120728e-09 1.7658315e-08 6.6820605e-09 -233.7711 0 Loop time of 11.5658 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.770117596 -233.771102456 -233.771102456 Force two-norm initial, final = 0.673647 4.27464e-11 Force max component initial, final = 0.426905 3.85289e-11 Final line search alpha, max atom move = 1 3.85289e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8965 | 9.8965 | 9.8965 | 0.0 | 85.57 Neigh | 0.40793 | 0.40793 | 0.40793 | 0.0 | 3.53 Comm | 0.32468 | 0.32468 | 0.32468 | 0.0 | 2.81 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.042614 | 0.042614 | 0.042614 | 0.0 | 0.37 Other | | 0.8937 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27787 ave 27787 max 27787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27787 Ave neighs/atom = 239.543 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182903 -233.71883 -233.71883 50.106954 -189.66274 138.34219 201.6414 -233.71883 0 1183000 -233.72004 -233.72004 -0.10641744 0.82087666 -0.28514871 -0.85498026 -233.72004 0 1183100 -233.72005 -233.72005 -0.47368183 -0.46225681 -0.10479849 -0.85399019 -233.72005 0 1183200 -233.72005 -233.72005 -0.0027043646 -0.0058470891 -0.014104662 0.011838657 -233.72005 0 1183300 -233.72005 -233.72005 0.00049466989 0.0010146039 0.0013860205 -0.00091661476 -233.72005 0 1183400 -233.72005 -233.72005 4.2446698e-06 4.917319e-06 3.4209572e-06 4.3957332e-06 -233.72005 0 1183447 -233.72005 -233.72005 -5.4975203e-09 -7.6263123e-08 -1.8501055e-08 7.8271617e-08 -233.72005 0 Loop time of 7.73787 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.718829001 -233.720051788 -233.720051788 Force two-norm initial, final = 0.683944 2.48605e-10 Force max component initial, final = 0.440074 1.70807e-10 Final line search alpha, max atom move = 1 1.70807e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5576 | 6.5576 | 6.5576 | 0.0 | 84.75 Neigh | 0.43319 | 0.43319 | 0.43319 | 0.0 | 5.60 Comm | 0.15744 | 0.15744 | 0.15744 | 0.0 | 2.03 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.021574 | 0.021574 | 0.021574 | 0.0 | 0.28 Other | | 0.5678 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27804 ave 27804 max 27804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27804 Ave neighs/atom = 239.69 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183447 -233.66808 -233.66808 50.235471 -169.63304 118.4907 201.84875 -233.66808 0 1183500 -233.66922 -233.66922 -1.9155223 11.869487 -6.2536152 -11.362439 -233.66922 0 1183600 -233.66926 -233.66926 0.75284534 0.64661369 0.71391406 0.89800828 -233.66926 0 1183700 -233.66926 -233.66926 0.47805611 0.27337689 0.70375163 0.45703982 -233.66926 0 1183800 -233.66926 -233.66926 0.0014258597 0.02172725 -0.0010855727 -0.016364098 -233.66926 0 1183900 -233.66926 -233.66926 4.0652869e-05 2.6035347e-05 6.766965e-05 2.8253611e-05 -233.66926 0 1184000 -233.66926 -233.66926 3.3288669e-06 3.5196259e-06 3.483031e-06 2.9839439e-06 -233.66926 0 1184100 -233.66926 -233.66926 -3.3271423e-08 -5.8035524e-08 -1.0879514e-08 -3.0899232e-08 -233.66926 0 1184110 -233.66926 -233.66926 -8.9417773e-09 -2.263673e-08 4.073053e-08 -4.4919132e-08 -233.66926 0 Loop time of 9.21513 on 1 procs for 663 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.668077454 -233.669260422 -233.669260422 Force two-norm initial, final = 0.640006 1.4198e-10 Force max component initial, final = 0.44058 9.80369e-11 Final line search alpha, max atom move = 1 9.80369e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.991 | 7.991 | 7.991 | 0.0 | 86.72 Neigh | 0.4098 | 0.4098 | 0.4098 | 0.0 | 4.45 Comm | 0.29695 | 0.29695 | 0.29695 | 0.0 | 3.22 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0012975 | 0.0012975 | 0.0012975 | 0.0 | 0.01 Other | | 0.5159 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27806 ave 27806 max 27806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27806 Ave neighs/atom = 239.707 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 : 1184110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184110 -233.62316 -233.62316 43.846482 -139.66325 94.907145 176.29555 -233.62316 0 1184200 -233.62406 -233.62406 0.50677807 -1.7301015 1.7702603 1.4801755 -233.62406 0 1184300 -233.62408 -233.62408 -0.34028638 -1.2197671 0.1706858 0.028222201 -233.62408 0 1184400 -233.62408 -233.62408 -0.0061050263 -0.00039336194 -0.011030659 -0.0068910582 -233.62408 0 1184500 -233.62408 -233.62408 0.00079299049 0.0039584364 0.013470504 -0.015049969 -233.62408 0 1184600 -233.62408 -233.62408 1.4964797e-06 1.068813e-05 -1.0227456e-05 4.0287656e-06 -233.62408 0 1184700 -233.62408 -233.62408 3.0961689e-07 3.4764118e-07 4.4432547e-07 1.3688402e-07 -233.62408 0 1184800 -233.62408 -233.62408 -2.48932e-09 -8.3730374e-10 -2.9695195e-09 -3.6611366e-09 -233.62408 0 1184856 -233.62408 -233.62408 -1.1054849e-09 2.6938525e-11 -6.8668537e-09 3.5234605e-09 -233.62408 0 Loop time of 10.4159 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.623156507 -233.62407686 -233.62407686 Force two-norm initial, final = 0.541312 1.69445e-11 Force max component initial, final = 0.384853 1.49902e-11 Final line search alpha, max atom move = 1 1.49902e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1781 | 9.1781 | 9.1781 | 0.0 | 88.12 Neigh | 0.36303 | 0.36303 | 0.36303 | 0.0 | 3.49 Comm | 0.21675 | 0.21675 | 0.21675 | 0.0 | 2.08 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.021903 | 0.021903 | 0.021903 | 0.0 | 0.21 Other | | 0.6359 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27818 ave 27818 max 27818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27818 Ave neighs/atom = 239.81 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 : 1184856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184856 -233.58804 -233.58804 32.936885 -106.05105 69.456734 135.40498 -233.58804 0 1184900 -233.58856 -233.58856 0.50529533 0.15808129 2.7585288 -1.4007241 -233.58856 0 1185000 -233.58859 -233.58859 -4.7223884 -4.4894717 -6.5088131 -3.1688805 -233.58859 0 1185100 -233.58859 -233.58859 -0.039041182 -0.23739924 0.090483889 0.029791803 -233.58859 0 1185200 -233.58859 -233.58859 -0.0071127213 -0.13342571 0.061878468 0.050209083 -233.58859 0 1185300 -233.58859 -233.58859 -0.017285231 0.0055312079 -0.0040651386 -0.053321762 -233.58859 0 1185400 -233.58859 -233.58859 -8.1126407e-05 6.8320266e-05 -2.2734104e-05 -0.00028896538 -233.58859 0 1185500 -233.58859 -233.58859 -2.9927545e-06 3.2259391e-06 -4.4564077e-06 -7.7477949e-06 -233.58859 0 1185600 -233.58859 -233.58859 -1.3904095e-08 9.6969325e-08 -5.6459663e-08 -8.2221948e-08 -233.58859 0 1185700 -233.58859 -233.58859 -2.7535174e-09 3.0720559e-08 7.0298504e-12 -3.8988141e-08 -233.58859 0 1185755 -233.58859 -233.58859 3.029247e-09 -1.2817134e-10 7.6356743e-09 1.5802381e-09 -233.58859 0 Loop time of 12.367 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 = -233.588042337 -233.588592668 -233.588592668 Force two-norm initial, final = 0.411751 1.98624e-11 Force max component initial, final = 0.295623 1.66705e-11 Final line search alpha, max atom move = 1 1.66705e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.818 | 10.818 | 10.818 | 0.0 | 87.48 Neigh | 0.28251 | 0.28251 | 0.28251 | 0.0 | 2.28 Comm | 0.26517 | 0.26517 | 0.26517 | 0.0 | 2.14 Output | 0.016714 | 0.016714 | 0.016714 | 0.0 | 0.14 Modify | 0.022223 | 0.022223 | 0.022223 | 0.0 | 0.18 Other | | 0.9621 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27825 ave 27825 max 27825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27825 Ave neighs/atom = 239.871 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 : 1185755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185755 -233.56521 -233.56521 21.8002 -65.755075 43.852697 87.302978 -233.56521 0 1185800 -233.56544 -233.56544 5.7491753 -0.15632582 11.311597 6.0922547 -233.56544 0 1185900 -233.56545 -233.56545 0.19371129 0.43774865 0.15162487 -0.0082396418 -233.56545 0 1186000 -233.56545 -233.56545 0.097717482 -0.26293714 0.17709653 0.37899306 -233.56545 0 1186100 -233.56545 -233.56545 0.072002991 0.091922883 -0.0385011 0.16258719 -233.56545 0 1186200 -233.56545 -233.56545 0.0032862981 0.0052054698 -0.012549312 0.017202736 -233.56545 0 1186300 -233.56545 -233.56545 0.00025450499 0.00116126 0.00027853307 -0.00067627805 -233.56545 0 1186400 -233.56545 -233.56545 -6.0510313e-05 -7.0772963e-05 -9.7478224e-05 -1.3279751e-05 -233.56545 0 1186500 -233.56545 -233.56545 -1.6542842e-06 6.7211751e-07 -7.3230292e-06 1.6880592e-06 -233.56545 0 1186542 -233.56545 -233.56545 -1.5186441e-08 -2.8047914e-08 -4.2330289e-09 -1.327838e-08 -233.56545 0 Loop time of 10.6784 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.565214607 -233.565450031 -233.565450031 Force two-norm initial, final = 0.2617 6.87968e-11 Force max component initial, final = 0.190621 6.12501e-11 Final line search alpha, max atom move = 1 6.12501e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6628 | 9.6628 | 9.6628 | 0.0 | 90.49 Neigh | 0.19311 | 0.19311 | 0.19311 | 0.0 | 1.81 Comm | 0.26479 | 0.26479 | 0.26479 | 0.0 | 2.48 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0015895 | 0.0015895 | 0.0015895 | 0.0 | 0.01 Other | | 0.5559 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27855 ave 27855 max 27855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27855 Ave neighs/atom = 240.129 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 : 1186542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186542 -233.55642 -233.55642 12.048649 -21.12923 19.29553 37.979648 -233.55642 0 1186600 -233.55646 -233.55646 0.54343885 1.9721382 0.046862225 -0.38868384 -233.55646 0 1186700 -233.55647 -233.55647 -0.16069416 -0.34223387 -0.078047201 -0.061801403 -233.55647 0 1186800 -233.55647 -233.55647 -0.014688465 -0.11428878 0.013947096 0.056276292 -233.55647 0 1186900 -233.55647 -233.55647 -0.0021037826 -0.027690519 0.0041390752 0.017240096 -233.55647 0 1187000 -233.55647 -233.55647 -0.00011230234 -0.0001923544 -0.00026636693 0.0001218143 -233.55647 0 1187100 -233.55647 -233.55647 1.0292742e-08 -1.6997504e-08 4.45086e-08 3.36713e-09 -233.55647 0 1187146 -233.55647 -233.55647 -3.8845877e-09 3.4709173e-10 -1.7672822e-08 5.671967e-09 -233.55647 0 Loop time of 8.23114 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.556421117 -233.556465208 -233.556465208 Force two-norm initial, final = 0.105952 6.53378e-11 Force max component initial, final = 0.0829313 3.85902e-11 Final line search alpha, max atom move = 1 3.85902e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4714 | 7.4714 | 7.4714 | 0.0 | 90.77 Neigh | 0.04769 | 0.04769 | 0.04769 | 0.0 | 0.58 Comm | 0.16833 | 0.16833 | 0.16833 | 0.0 | 2.05 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 0.02 Other | | 0.5422 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27865 ave 27865 max 27865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27865 Ave neighs/atom = 240.216 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 : 1187146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187146 -233.56209 -233.56209 -3.2108385 22.175058 -9.5054722 -22.302101 -233.56209 0 1187200 -233.56211 -233.56211 -0.20333944 -0.17269347 -2.4307149 1.99339 -233.56211 0 1187300 -233.56211 -233.56211 0.27209791 0.71783899 1.1254292 -1.0269745 -233.56211 0 1187400 -233.56211 -233.56211 0.032139697 0.020908644 0.026848042 0.048662406 -233.56211 0 1187500 -233.56211 -233.56211 0.0024386791 0.0034582881 0.00061281124 0.0032449379 -233.56211 0 1187600 -233.56211 -233.56211 -0.0012377247 0.0088271799 0.0013901386 -0.013930493 -233.56211 0 1187660 -233.56211 -233.56211 -0.0024824487 -0.0039236018 -0.003562175 3.8430651e-05 -233.56211 0 Loop time of 6.93424 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.562091599 -233.562114835 -233.562114835 Force two-norm initial, final = 0.073134 1.23199e-05 Force max component initial, final = 0.0486998 8.56739e-06 Final line search alpha, max atom move = 1 8.56739e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2967 | 6.2967 | 6.2967 | 0.0 | 90.81 Neigh | 0.069938 | 0.069938 | 0.069938 | 0.0 | 1.01 Comm | 0.10217 | 0.10217 | 0.10217 | 0.0 | 1.47 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.02 Other | | 0.4642 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 1187660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187660 -233.58195 -233.58195 -21.508206 55.546452 -38.306336 -81.764733 -233.58195 0 1187700 -233.58213 -233.58213 2.6920169 5.7815802 7.0668664 -4.7723959 -233.58213 0 1187800 -233.58214 -233.58214 0.027896424 0.60704469 0.089669982 -0.6130254 -233.58214 0 1187900 -233.58214 -233.58214 -0.20095731 -0.075936884 -0.4812474 -0.04568766 -233.58214 0 1188000 -233.58214 -233.58214 0.03510674 -0.0026305301 -0.064631199 0.17258195 -233.58214 0 1188100 -233.58214 -233.58214 0.0038976136 0.002044218 -0.0021992028 0.011847826 -233.58214 0 1188200 -233.58214 -233.58214 0.00036892754 -0.0011088355 0.00099821674 0.0012174014 -233.58214 0 1188300 -233.58214 -233.58214 0.00018601445 0.00045704282 -0.00038939857 0.0004903991 -233.58214 0 1188400 -233.58214 -233.58214 6.3305191e-09 6.9232052e-08 -7.7231574e-08 2.699108e-08 -233.58214 0 1188500 -233.58214 -233.58214 7.1454103e-09 4.4401591e-09 7.8874144e-09 9.1086573e-09 -233.58214 0 1188600 -233.58214 -233.58214 -5.811193e-11 -8.8404254e-10 5.6119409e-10 1.4851266e-10 -233.58214 0 1188689 -233.58214 -233.58214 1.7696727e-09 1.8655851e-09 1.8426664e-11 3.4250062e-09 -233.58214 0 Loop time of 13.931 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.581953733 -233.582135662 -233.582135662 Force two-norm initial, final = 0.235144 8.70624e-12 Force max component initial, final = 0.178543 7.47914e-12 Final line search alpha, max atom move = 1 7.47914e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.657 | 12.657 | 12.657 | 0.0 | 90.86 Neigh | 0.18593 | 0.18593 | 0.18593 | 0.0 | 1.33 Comm | 0.23777 | 0.23777 | 0.23777 | 0.0 | 1.71 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.022582 | 0.022582 | 0.022582 | 0.0 | 0.16 Other | | 0.8269 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27855 ave 27855 max 27855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27855 Ave neighs/atom = 240.129 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 : 1188689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188689 -233.61456 -233.61456 -33.5871 88.937025 -61.981609 -127.71671 -233.61456 0 1188700 -233.61493 -233.61493 -7.4557631 -16.758598 -11.089751 5.4810596 -233.61493 0 1188800 -233.61501 -233.61501 1.2277021 2.5875935 1.4548808 -0.35936795 -233.61501 0 1188900 -233.61503 -233.61503 -0.53631607 0.027757696 -1.0609505 -0.57575546 -233.61503 0 1189000 -233.61503 -233.61503 -0.010473866 0.25677428 -0.16678127 -0.12141461 -233.61503 0 1189100 -233.61503 -233.61503 0.14710051 0.11905009 0.18985257 0.13239889 -233.61503 0 1189200 -233.61503 -233.61503 0.074867828 0.13594755 0.00379569 0.084860247 -233.61503 0 1189300 -233.61503 -233.61503 0.16232248 0.27482104 0.047437833 0.16470857 -233.61503 0 1189400 -233.61503 -233.61503 0.02911822 0.010843397 0.05309629 0.023414974 -233.61503 0 1189500 -233.61503 -233.61503 5.2988803e-05 0.00018085163 3.2490586e-05 -5.4375809e-05 -233.61503 0 1189600 -233.61503 -233.61503 2.1509622e-06 1.6623876e-05 1.1512888e-05 -2.1683877e-05 -233.61503 0 1189700 -233.61503 -233.61503 6.5955128e-08 -4.9654893e-08 -1.1907354e-07 3.6659382e-07 -233.61503 0 1189753 -233.61503 -233.61503 -7.229927e-08 -8.1244704e-08 -5.0959023e-08 -8.4694083e-08 -233.61503 0 Loop time of 14.4235 on 1 procs for 1064 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.614557311 -233.615029056 -233.615029056 Force two-norm initial, final = 0.371857 2.82623e-10 Force max component initial, final = 0.278869 1.84938e-10 Final line search alpha, max atom move = 1 1.84938e-10 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.883 | 12.883 | 12.883 | 0.0 | 89.32 Neigh | 0.20938 | 0.20938 | 0.20938 | 0.0 | 1.45 Comm | 0.2399 | 0.2399 | 0.2399 | 0.0 | 1.66 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.018366 | 0.018366 | 0.018366 | 0.0 | 0.13 Other | | 1.072 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27859 ave 27859 max 27859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27859 Ave neighs/atom = 240.164 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 : 1189753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189753 -233.65743 -233.65743 -43.583744 122.63862 -86.255608 -167.13425 -233.65743 0 1189800 -233.6582 -233.6582 2.8604613 8.9573772 2.8576789 -3.2336723 -233.6582 0 1189900 -233.65824 -233.65824 0.0079117271 0.61656914 1.1911419 -1.7839759 -233.65824 0 1190000 -233.65825 -233.65825 0.6324764 1.3433324 0.23086284 0.32323392 -233.65825 0 1190100 -233.65825 -233.65825 0.61510877 0.45360387 0.58821436 0.80350808 -233.65825 0 1190200 -233.65825 -233.65825 -0.31811124 -0.045907916 -0.56265607 -0.34576974 -233.65825 0 1190300 -233.65825 -233.65825 -0.12451655 -0.035982428 -0.19166408 -0.14590315 -233.65825 0 1190400 -233.65825 -233.65825 -0.049133253 0.0065532965 -0.083207923 -0.070745133 -233.65825 0 1190500 -233.65825 -233.65825 0.00075154364 -0.0047327112 0.0015245825 0.0054627596 -233.65825 0 1190600 -233.65825 -233.65825 0.0010163019 0.0012572962 0.00058574714 0.0012058623 -233.65825 0 1190669 -233.65825 -233.65825 -1.1814389e-06 -2.777041e-06 -1.0321536e-06 2.6487795e-07 -233.65825 0 Loop time of 13.0356 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 = -233.657428428 -233.65824898 -233.65824898 Force two-norm initial, final = 0.498014 1.23619e-08 Force max component initial, final = 0.364904 6.06129e-09 Final line search alpha, max atom move = 1 6.06129e-09 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.137 | 11.137 | 11.137 | 0.0 | 85.43 Neigh | 0.8234 | 0.8234 | 0.8234 | 0.0 | 6.32 Comm | 0.32565 | 0.32565 | 0.32565 | 0.0 | 2.50 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0018117 | 0.0018117 | 0.0018117 | 0.0 | 0.01 Other | | 0.7478 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27883 ave 27883 max 27883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27883 Ave neighs/atom = 240.371 Neighbor list builds = 148 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 : 1190669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190669 -233.70705 -233.70705 -49.755119 151.40921 -108.78482 -191.88974 -233.70705 0 1190700 -233.70806 -233.70806 -25.484217 -11.546319 -55.561059 -9.3452744 -233.70806 0 1190800 -233.70815 -233.70815 -3.2317888 -7.2433346 -5.9518756 3.4998439 -233.70815 0 1190900 -233.70816 -233.70816 -0.075360568 -0.11096207 -0.040724018 -0.074395614 -233.70816 0 1191000 -233.70816 -233.70816 -0.057036908 -0.0018462286 -0.13717754 -0.032086953 -233.70816 0 1191100 -233.70816 -233.70816 0.0067980584 0.031916168 0.011124857 -0.02264685 -233.70816 0 1191200 -233.70816 -233.70816 0.017010656 0.025772734 0.033573305 -0.0083140697 -233.70816 0 1191300 -233.70816 -233.70816 0.0086027844 0.011968654 0.0098278036 0.0040118956 -233.70816 0 1191400 -233.70816 -233.70816 2.9653235e-05 -0.0011202805 0.0013002654 -9.1025168e-05 -233.70816 0 1191443 -233.70816 -233.70816 1.486914e-05 1.8308477e-05 9.7661241e-06 1.6532818e-05 -233.70816 0 Loop time of 10.9227 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 = -233.707053736 -233.708161615 -233.708161615 Force two-norm initial, final = 0.592769 5.79984e-08 Force max component initial, final = 0.418905 3.99534e-08 Final line search alpha, max atom move = 1 3.99534e-08 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0927 | 9.0927 | 9.0927 | 0.0 | 83.25 Neigh | 0.6563 | 0.6563 | 0.6563 | 0.0 | 6.01 Comm | 0.38818 | 0.38818 | 0.38818 | 0.0 | 3.55 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.021878 | 0.021878 | 0.021878 | 0.0 | 0.20 Other | | 0.7633 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191443 -233.75863 -233.75863 -51.938382 176.28926 -129.47304 -202.63137 -233.75863 0 1191500 -233.75982 -233.75982 -11.030056 -13.470561 -8.061444 -11.558164 -233.75982 0 1191600 -233.75987 -233.75987 0.20573411 -0.34532917 0.26906019 0.69347132 -233.75987 0 1191700 -233.75987 -233.75987 -0.31121253 0.14753825 -1.1003024 0.019126519 -233.75987 0 1191800 -233.75987 -233.75987 -0.0002331142 0.0086670923 -0.0050484779 -0.0043179571 -233.75987 0 1191900 -233.75987 -233.75987 -1.458641e-06 -8.1233328e-05 0.00013895727 -6.2099864e-05 -233.75987 0 1192000 -233.75987 -233.75987 2.4990236e-07 2.0374578e-06 -2.0611113e-06 7.7336059e-07 -233.75987 0 1192100 -233.75987 -233.75987 2.5711604e-08 2.0173856e-07 1.9913671e-07 -3.2374046e-07 -233.75987 0 1192143 -233.75987 -233.75987 -3.3812e-09 -9.2571865e-09 -5.8122816e-09 4.9258682e-09 -233.75987 0 Loop time of 9.65909 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.758634563 -233.759865908 -233.759865908 Force two-norm initial, final = 0.659188 6.70999e-11 Force max component initial, final = 0.442297 2.01975e-11 Final line search alpha, max atom move = 1 2.01975e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5511 | 8.5511 | 8.5511 | 0.0 | 88.53 Neigh | 0.24801 | 0.24801 | 0.24801 | 0.0 | 2.57 Comm | 0.16482 | 0.16482 | 0.16482 | 0.0 | 1.71 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.021853 | 0.021853 | 0.021853 | 0.0 | 0.23 Other | | 0.6731 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 Neighbor list builds = 62 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 : 1192143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192143 -233.80568 -233.80568 -45.924419 185.94765 -145.26115 -178.45976 -233.80568 0 1192200 -233.8067 -233.8067 -0.97923208 -6.4802805 1.2942356 2.2483486 -233.8067 0 1192300 -233.80674 -233.80674 -1.3595926 -2.0115138 -1.5909813 -0.47628272 -233.80674 0 1192400 -233.80674 -233.80674 -0.21737206 -0.22821523 -0.55879975 0.13489881 -233.80674 0 1192500 -233.80674 -233.80674 -0.21303622 -0.10941774 -0.20747257 -0.32221837 -233.80674 0 1192600 -233.80674 -233.80674 0.0055968231 0.0053054034 0.009235036 0.0022500299 -233.80674 0 1192700 -233.80674 -233.80674 0.00066861672 0.00023726875 0.00053716264 0.0012314188 -233.80674 0 1192800 -233.80674 -233.80674 8.9594695e-05 0.00012099858 4.8326279e-05 9.945923e-05 -233.80674 0 1192900 -233.80674 -233.80674 -5.2193339e-07 3.432358e-05 4.2762398e-05 -7.8651778e-05 -233.80674 0 1192944 -233.80674 -233.80674 5.8506912e-08 4.457299e-08 6.1222798e-08 6.9724949e-08 -233.80674 0 Loop time of 11.2486 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.805684525 -233.806740257 -233.806740257 Force two-norm initial, final = 0.652665 2.36083e-10 Force max component initial, final = 0.405826 1.52187e-10 Final line search alpha, max atom move = 1 1.52187e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6829 | 9.6829 | 9.6829 | 0.0 | 86.08 Neigh | 0.57502 | 0.57502 | 0.57502 | 0.0 | 5.11 Comm | 0.29079 | 0.29079 | 0.29079 | 0.0 | 2.59 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.0016427 | 0.0016427 | 0.0016427 | 0.0 | 0.01 Other | | 0.698 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27732 ave 27732 max 27732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27732 Ave neighs/atom = 239.069 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 : 1192944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192944 -233.84049 -233.84049 -30.869571 188.52786 -155.31779 -125.81879 -233.84049 0 1193000 -233.8411 -233.8411 0.39560266 -1.8557116 1.7319015 1.3106181 -233.8411 0 1193100 -233.84112 -233.84112 -0.32192429 -3.0985221 3.8206877 -1.6879385 -233.84112 0 1193200 -233.84112 -233.84112 0.073973374 0.048323906 0.097788369 0.075807845 -233.84112 0 1193300 -233.84112 -233.84112 0.11828668 0.18176517 0.02735779 0.14573708 -233.84112 0 1193400 -233.84112 -233.84112 0.0009303229 0.00078353902 -0.0004912701 0.0024986998 -233.84112 0 1193500 -233.84112 -233.84112 3.9509854e-05 -0.00026939606 0.00028143456 0.00010649106 -233.84112 0 1193600 -233.84112 -233.84112 1.6136033e-06 1.5271523e-06 1.8928412e-06 1.4208166e-06 -233.84112 0 1193700 -233.84112 -233.84112 -3.5122174e-09 4.1621101e-08 3.8375527e-08 -9.053328e-08 -233.84112 0 1193800 -233.84112 -233.84112 3.7145732e-09 7.730364e-09 4.0371036e-09 -6.2374788e-10 -233.84112 0 1193806 -233.84112 -233.84112 4.8132991e-10 8.1655004e-10 2.0283065e-10 4.2460906e-10 -233.84112 0 Loop time of 11.6581 on 1 procs for 862 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.840494431 -233.841117582 -233.841117582 Force two-norm initial, final = 0.60374 4.19222e-12 Force max component initial, final = 0.411408 1.78113e-12 Final line search alpha, max atom move = 1 1.78113e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.323 | 10.323 | 10.323 | 0.0 | 88.55 Neigh | 0.16067 | 0.16067 | 0.16067 | 0.0 | 1.38 Comm | 0.2616 | 0.2616 | 0.2616 | 0.0 | 2.24 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0221 | 0.0221 | 0.0221 | 0.0 | 0.19 Other | | 0.8902 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27739 ave 27739 max 27739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27739 Ave neighs/atom = 239.129 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 : 1193806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193806 -233.8548 -233.8548 -13.15525 174.78891 -160.24874 -54.005927 -233.8548 0 1193900 -233.85501 -233.85501 -0.80710722 -0.32631949 -0.27372557 -1.8212766 -233.85501 0 1194000 -233.85501 -233.85501 -0.08053303 -0.2152376 0.032789358 -0.059150846 -233.85501 0 1194100 -233.85501 -233.85501 0.31266806 0.17051823 0.21022511 0.55726083 -233.85501 0 1194200 -233.85501 -233.85501 -0.29962028 -0.18293408 -0.53089485 -0.18503191 -233.85501 0 1194300 -233.85501 -233.85501 0.006880595 -0.0021120381 0.010509753 0.01224407 -233.85501 0 1194400 -233.85501 -233.85501 0.0093708434 0.031718936 0.02071261 -0.024319016 -233.85501 0 1194500 -233.85501 -233.85501 0.0049749079 0.0026331084 0.0027475023 0.0095441129 -233.85501 0 1194600 -233.85501 -233.85501 0.0012687795 -0.00095681661 0.00081311011 0.0039500451 -233.85501 0 1194700 -233.85501 -233.85501 -0.00013008667 -0.00047171925 0.00010941637 -2.795712e-05 -233.85501 0 1194800 -233.85501 -233.85501 -0.00016072703 -0.00023407914 -4.3626249e-05 -0.00020447572 -233.85501 0 1194838 -233.85501 -233.85501 1.2799085e-05 -3.223164e-05 8.7100554e-05 -1.647166e-05 -233.85501 0 Loop time of 13.9115 on 1 procs for 1032 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.854795692 -233.855009488 -233.855009488 Force two-norm initial, final = 0.531643 2.33957e-07 Force max component initial, final = 0.381397 1.90106e-07 Final line search alpha, max atom move = 1 1.90106e-07 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.286 | 12.286 | 12.286 | 0.0 | 88.31 Neigh | 0.15033 | 0.15033 | 0.15033 | 0.0 | 1.08 Comm | 0.33554 | 0.33554 | 0.33554 | 0.0 | 2.41 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.0020716 | 0.0020716 | 0.0020716 | 0.0 | 0.01 Other | | 1.137 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27725 ave 27725 max 27725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27725 Ave neighs/atom = 239.009 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 : 1194838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194838 -233.8419 -233.8419 15.088462 148.47458 -157.50644 54.29725 -233.8419 0 1194900 -233.84209 -233.84209 -0.35686846 -0.076503117 -0.3354802 -0.65862207 -233.84209 0 1195000 -233.84209 -233.84209 -0.75808346 -1.9589303 0.012177348 -0.32749747 -233.84209 0 1195100 -233.8421 -233.8421 -0.46807996 0.30776786 -0.31782576 -1.394182 -233.8421 0 1195200 -233.8421 -233.8421 0.31200984 0.60191954 0.29068821 0.043421766 -233.8421 0 1195300 -233.8421 -233.8421 0.019543256 -0.046034435 -0.079075747 0.18373995 -233.8421 0 1195400 -233.8421 -233.8421 -0.018915966 -0.015920227 -0.018307399 -0.022520273 -233.8421 0 1195500 -233.8421 -233.8421 0.00015433537 0.0065995936 0.0021455683 -0.0082821558 -233.8421 0 1195600 -233.8421 -233.8421 0.006153472 0.0051272678 0.0070749205 0.0062582276 -233.8421 0 1195604 -233.8421 -233.8421 0.0026815825 0.0026394789 0.0023015153 0.0031037532 -233.8421 0 Loop time of 10.4038 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.841899136 -233.842097268 -233.842097268 Force two-norm initial, final = 0.487994 1.03088e-05 Force max component initial, final = 0.343674 6.77212e-06 Final line search alpha, max atom move = 1 6.77212e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1803 | 9.1803 | 9.1803 | 0.0 | 88.24 Neigh | 0.16746 | 0.16746 | 0.16746 | 0.0 | 1.61 Comm | 0.37892 | 0.37892 | 0.37892 | 0.0 | 3.64 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0015306 | 0.0015306 | 0.0015306 | 0.0 | 0.01 Other | | 0.6753 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27715 ave 27715 max 27715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27715 Ave neighs/atom = 238.922 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 : 1195604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195604 -233.79769 -233.79769 44.35636 108.27509 -145.37402 170.16801 -233.79769 0 1195700 -233.79859 -233.79859 -0.67422816 1.4502687 -4.2318439 0.75889071 -233.79859 0 1195800 -233.7986 -233.7986 0.83082686 1.4498834 -0.87995178 1.922549 -233.7986 0 1195900 -233.7986 -233.7986 -0.0951826 0.1684943 -0.21414289 -0.23989921 -233.7986 0 1196000 -233.7986 -233.7986 0.064646222 -0.19122714 0.80738718 -0.42222137 -233.7986 0 1196100 -233.7986 -233.7986 -0.0017768454 -0.0019479295 -0.0043188301 0.00093622346 -233.7986 0 1196200 -233.7986 -233.7986 -0.00020544033 -0.00018511073 -0.00025326456 -0.0001779457 -233.7986 0 1196300 -233.7986 -233.7986 -4.764951e-07 6.9852265e-06 -4.1861994e-06 -4.2285124e-06 -233.7986 0 1196400 -233.7986 -233.7986 -1.0612678e-09 4.6991256e-09 -1.883176e-08 1.0948831e-08 -233.7986 0 1196453 -233.7986 -233.7986 1.9024233e-09 1.7963462e-09 2.0861183e-09 1.8248054e-09 -233.7986 0 Loop time of 11.7283 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.797687594 -233.798600479 -233.798600479 Force two-norm initial, final = 0.550485 1.08307e-11 Force max component initial, final = 0.371315 4.55359e-12 Final line search alpha, max atom move = 1 4.55359e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.014 | 10.014 | 10.014 | 0.0 | 85.39 Neigh | 0.47757 | 0.47757 | 0.47757 | 0.0 | 4.07 Comm | 0.34964 | 0.34964 | 0.34964 | 0.0 | 2.98 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.022147 | 0.022147 | 0.022147 | 0.0 | 0.19 Other | | 0.8643 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27721 ave 27721 max 27721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27721 Ave neighs/atom = 238.974 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 : 1196453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196453 -233.72267 -233.72267 75.669358 59.195552 -126.82943 294.64196 -233.72267 0 1196500 -233.72502 -233.72502 -37.960236 -32.702192 -52.28808 -28.890437 -233.72502 0 1196600 -233.72512 -233.72512 -0.79877066 1.855488 -2.0403957 -2.2114042 -233.72512 0 1196700 -233.72513 -233.72513 0.4264992 0.8321206 0.096185426 0.35119157 -233.72513 0 1196800 -233.72513 -233.72513 0.039212197 0.055693047 0.014868023 0.047075522 -233.72513 0 1196900 -233.72513 -233.72513 -0.1074862 -0.10643151 -0.12100598 -0.095021098 -233.72513 0 1197000 -233.72513 -233.72513 -0.00017547743 -0.00016777892 -0.00013491549 -0.00022373787 -233.72513 0 1197100 -233.72513 -233.72513 -4.141786e-07 -5.5702561e-07 -6.7294588e-08 -6.1821559e-07 -233.72513 0 1197200 -233.72513 -233.72513 1.163422e-08 3.8293425e-08 -2.9741775e-08 2.6351009e-08 -233.72513 0 1197300 -233.72513 -233.72513 1.8730602e-09 -3.4758302e-09 7.3132808e-09 1.7817301e-09 -233.72513 0 1197400 -233.72513 -233.72513 2.7356904e-10 -4.6144991e-09 -1.7813047e-09 7.2165109e-09 -233.72513 0 1197500 -233.72513 -233.72513 8.4172199e-10 1.9358814e-09 -5.2468717e-10 1.1139718e-09 -233.72513 0 1197578 -233.72513 -233.72513 -8.3179279e-10 1.623394e-09 -2.2429917e-09 -1.8757806e-09 -233.72513 0 Loop time of 15.5161 on 1 procs for 1125 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.722671991 -233.725129726 -233.725129726 Force two-norm initial, final = 0.729284 7.37296e-12 Force max component initial, final = 0.64299 4.89662e-12 Final line search alpha, max atom move = 1 4.89662e-12 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.622 | 13.622 | 13.622 | 0.0 | 87.79 Neigh | 0.44635 | 0.44635 | 0.44635 | 0.0 | 2.88 Comm | 0.39105 | 0.39105 | 0.39105 | 0.0 | 2.52 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.022708 | 0.022708 | 0.022708 | 0.0 | 0.15 Other | | 1.033 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27719 ave 27719 max 27719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27719 Ave neighs/atom = 238.957 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 : 1197578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197578 -233.62176 -233.62176 103.44163 8.7895159 -105.64187 407.17725 -233.62176 0 1197600 -233.62559 -233.62559 3.0847459 4.7068051 6.2081611 -1.6607284 -233.62559 0 1197700 -233.62619 -233.62619 0.5181969 0.72834718 0.91350233 -0.087258801 -233.62619 0 1197800 -233.62622 -233.62622 -0.76836026 0.80860313 -1.0418995 -2.0717845 -233.62622 0 1197900 -233.62622 -233.62622 -0.09683972 0.33014219 -0.11133627 -0.50932508 -233.62622 0 1198000 -233.62622 -233.62622 -0.01039036 -0.013361228 -0.0069715831 -0.010838268 -233.62622 0 1198100 -233.62622 -233.62622 -0.0053792779 0.014233616 -0.019359477 -0.011011972 -233.62622 0 1198151 -233.62622 -233.62622 0.00017058104 -2.6205339e-05 -0.00076798866 0.0013059371 -233.62622 0 Loop time of 8.17625 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.621759541 -233.62621748 -233.62621748 Force two-norm initial, final = 0.943483 3.44114e-06 Force max component initial, final = 0.888736 2.84992e-06 Final line search alpha, max atom move = 1 2.84992e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8727 | 6.8727 | 6.8727 | 0.0 | 84.06 Neigh | 0.45537 | 0.45537 | 0.45537 | 0.0 | 5.57 Comm | 0.29523 | 0.29523 | 0.29523 | 0.0 | 3.61 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0011537 | 0.0011537 | 0.0011537 | 0.0 | 0.01 Other | | 0.5515 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27692 ave 27692 max 27692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27692 Ave neighs/atom = 238.724 Neighbor list builds = 97 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 : 1198151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198151 -233.50293 -233.50293 124.31228 -37.551723 -83.791371 494.27993 -233.50293 0 1198200 -233.50896 -233.50896 2.8086442 -0.68157911 0.96402155 8.14349 -233.50896 0 1198300 -233.50923 -233.50923 -0.060042726 0.10863445 0.89728631 -1.1860489 -233.50923 0 1198400 -233.50923 -233.50923 0.037928015 -0.31592848 0.089525576 0.34018695 -233.50923 0 1198500 -233.50923 -233.50923 0.077973626 0.1657294 0.072847587 -0.0046561075 -233.50923 0 1198600 -233.50923 -233.50923 0.014437993 -0.076883214 0.16320531 -0.043008119 -233.50923 0 1198700 -233.50923 -233.50923 -0.00048667861 -0.0012976718 0.00065633201 -0.0008186961 -233.50923 0 1198800 -233.50923 -233.50923 4.2811102e-06 2.5631185e-05 7.7329636e-06 -2.0520817e-05 -233.50923 0 1198900 -233.50923 -233.50923 2.0272371e-06 3.0284905e-06 1.3655774e-06 1.6876434e-06 -233.50923 0 1199000 -233.50923 -233.50923 -2.8418488e-08 -1.3518916e-08 -3.4042405e-08 -3.7694143e-08 -233.50923 0 1199020 -233.50923 -233.50923 -5.8023205e-10 2.1287061e-10 2.0030483e-09 -3.9566151e-09 -233.50923 0 Loop time of 12.122 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.502928381 -233.509233935 -233.509233935 Force two-norm initial, final = 1.12783 1.0693e-11 Force max component initial, final = 1.07913 8.63655e-12 Final line search alpha, max atom move = 1 8.63655e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.47 | 10.47 | 10.47 | 0.0 | 86.38 Neigh | 0.55146 | 0.55146 | 0.55146 | 0.0 | 4.55 Comm | 0.29934 | 0.29934 | 0.29934 | 0.0 | 2.47 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.018066 | 0.018066 | 0.018066 | 0.0 | 0.15 Other | | 0.7824 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199020 -233.37497 -233.37497 136.76531 -74.973627 -63.589454 548.85901 -233.37497 0 1199100 -233.3823 -233.3823 -0.1503208 -5.5972001 4.1499916 0.99624612 -233.3823 0 1199200 -233.38246 -233.38246 -3.3756694 -3.7904905 0.20067203 -6.5371896 -233.38246 0 1199300 -233.38247 -233.38247 0.24468265 0.39344689 0.025497505 0.31510355 -233.38247 0 1199400 -233.38247 -233.38247 0.0058551561 -0.07969184 0.1806548 -0.083397487 -233.38247 0 1199500 -233.38247 -233.38247 -0.00015647172 -0.00042213991 -0.0014522705 0.0014049952 -233.38247 0 1199600 -233.38247 -233.38247 -4.1140822e-06 0.00015478908 -0.00024339052 7.6259194e-05 -233.38247 0 1199635 -233.38247 -233.38247 1.3210763e-06 4.8508188e-05 -7.5842007e-05 3.1297048e-05 -233.38247 0 Loop time of 8.95002 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.374969461 -233.382469216 -233.382469216 Force two-norm initial, final = 1.25053 2.09148e-07 Force max component initial, final = 1.19867 1.65693e-07 Final line search alpha, max atom move = 1 1.65693e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6926 | 7.6926 | 7.6926 | 0.0 | 85.95 Neigh | 0.60091 | 0.60091 | 0.60091 | 0.0 | 6.71 Comm | 0.25096 | 0.25096 | 0.25096 | 0.0 | 2.80 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.01 Other | | 0.4041 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 Neighbor list builds = 126 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199635 -233.24595 -233.24595 140.64225 -101.56334 -45.03741 568.52751 -233.24595 0 1199700 -233.25352 -233.25352 -0.12991387 -2.8509425 -2.0425662 4.5037671 -233.25352 0 1199800 -233.25377 -233.25377 -1.0977774 -0.066179611 0.31486376 -3.5420164 -233.25377 0 1199900 -233.25377 -233.25377 -0.2026116 -1.2467515 0.19761626 0.44130049 -233.25377 0 1200000 -233.25377 -233.25377 -0.21618767 0.16790576 0.071892266 -0.88836103 -233.25377 0 1200100 -233.25378 -233.25378 0.23794216 0.32209118 0.20096603 0.19076927 -233.25378 0 1200200 -233.25378 -233.25378 0.037449106 0.012284502 0.099373928 0.0006888879 -233.25378 0 1200300 -233.25378 -233.25378 0.012077235 0.0054742224 0.011154945 0.019602539 -233.25378 0 1200400 -233.25378 -233.25378 -0.00021668269 -0.0002251733 -0.00022447264 -0.00020040213 -233.25378 0 1200500 -233.25378 -233.25378 1.0866849e-06 1.0431963e-06 1.1972806e-06 1.0195779e-06 -233.25378 0 1200581 -233.25378 -233.25378 8.5801946e-08 -1.5664431e-08 1.2912329e-07 1.4394698e-07 -233.25378 0 Loop time of 13.054 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.245949678 -233.253775295 -233.253775295 Force two-norm initial, final = 1.29874 4.28199e-10 Force max component initial, final = 1.24208 3.14433e-10 Final line search alpha, max atom move = 1 3.14433e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.321 | 11.321 | 11.321 | 0.0 | 86.72 Neigh | 0.4642 | 0.4642 | 0.4642 | 0.0 | 3.56 Comm | 0.44915 | 0.44915 | 0.44915 | 0.0 | 3.44 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.042787 | 0.042787 | 0.042787 | 0.0 | 0.33 Other | | 0.7768 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27693 ave 27693 max 27693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27693 Ave neighs/atom = 238.733 Neighbor list builds = 89 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 : 1200581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200581 -233.12218 -233.12218 132.02223 -125.31767 -35.406123 556.79048 -233.12218 0 1200600 -233.12853 -233.12853 52.402645 -8.389312 73.276375 92.320871 -233.12853 0 1200700 -233.12951 -233.12951 2.4349387 6.6311321 5.493233 -4.8195488 -233.12951 0 1200800 -233.12953 -233.12953 -0.81596415 0.47924812 -3.7093559 0.78221537 -233.12953 0 1200900 -233.12953 -233.12953 0.54106594 0.72421911 0.73281095 0.16616775 -233.12953 0 1201000 -233.12953 -233.12953 -0.46054656 -0.24931096 -0.10297705 -1.0293517 -233.12953 0 1201100 -233.12953 -233.12953 0.037441237 0.10420859 -0.039328045 0.047443161 -233.12953 0 1201200 -233.12953 -233.12953 0.027367744 0.015338465 0.063774391 0.0029903777 -233.12953 0 1201300 -233.12953 -233.12953 0.0036837744 0.0031439677 0.005248817 0.0026585384 -233.12953 0 1201400 -233.12953 -233.12953 -0.00036042327 -0.00035070502 -0.00027689869 -0.0004536661 -233.12953 0 1201500 -233.12953 -233.12953 -7.5465598e-06 -5.6098484e-05 5.0669287e-06 2.8391876e-05 -233.12953 0 1201583 -233.12953 -233.12953 -1.8988326e-06 -1.534051e-06 -2.9067576e-06 -1.2556894e-06 -233.12953 0 Loop time of 13.9853 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.122184276 -233.129529417 -233.129529417 Force two-norm initial, final = 1.28134 7.83303e-09 Force max component initial, final = 1.21691 6.35496e-09 Final line search alpha, max atom move = 1 6.35496e-09 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.032 | 12.032 | 12.032 | 0.0 | 86.03 Neigh | 0.67402 | 0.67402 | 0.67402 | 0.0 | 4.82 Comm | 0.32721 | 0.32721 | 0.32721 | 0.0 | 2.34 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0020537 | 0.0020537 | 0.0020537 | 0.0 | 0.01 Other | | 0.9497 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 Neighbor list builds = 113 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 : 1201583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201583 -233.1545 -233.1545 -26.332637 -3.3850367 29.338934 -104.95181 -233.1545 0 1201600 -233.15476 -233.15476 -2.4100481 1.337007 -6.4664218 -2.1007296 -233.15476 0 1201700 -233.1548 -233.1548 0.56625539 1.2489826 1.1183241 -0.66854058 -233.1548 0 1201800 -233.1548 -233.1548 -0.0066431897 -1.1674186 0.53709724 0.61039175 -233.1548 0 1201900 -233.1548 -233.1548 -0.0092084871 0.16801929 -0.12834129 -0.067303461 -233.1548 0 1202000 -233.1548 -233.1548 0.0094441166 0.0098783833 0.0088984511 0.0095555153 -233.1548 0 1202100 -233.1548 -233.1548 -0.00012276692 -9.9935621e-05 -6.3495845e-05 -0.00020486929 -233.1548 0 1202200 -233.1548 -233.1548 -1.118772e-06 -5.4118712e-06 1.447546e-05 -1.2419905e-05 -233.1548 0 1202300 -233.1548 -233.1548 -1.9375817e-08 -4.5666042e-07 -5.8676747e-07 9.8530044e-07 -233.1548 0 1202400 -233.1548 -233.1548 -9.7913562e-10 4.3915232e-09 5.9460175e-10 -7.9235318e-09 -233.1548 0 1202460 -233.1548 -233.1548 -1.0779294e-09 -3.3662996e-09 5.6808563e-10 -4.355741e-10 -233.1548 0 Loop time of 11.8488 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.154504051 -233.154803533 -233.154803533 Force two-norm initial, final = 0.244509 8.39229e-12 Force max component initial, final = 0.229468 7.35953e-12 Final line search alpha, max atom move = 1 7.35953e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.65 | 10.65 | 10.65 | 0.0 | 89.89 Neigh | 0.13349 | 0.13349 | 0.13349 | 0.0 | 1.13 Comm | 0.20846 | 0.20846 | 0.20846 | 0.0 | 1.76 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0017738 | 0.0017738 | 0.0017738 | 0.0 | 0.01 Other | | 0.8543 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 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 : 1202460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202460 -233.03551 -233.03551 125.413 -124.03173 -18.556345 518.82707 -233.03551 0 1202500 -233.04142 -233.04142 -28.319961 19.573264 -35.695297 -68.837851 -233.04142 0 1202600 -233.04174 -233.04174 0.12583232 -0.19242669 0.61537791 -0.045454249 -233.04174 0 1202700 -233.04175 -233.04175 0.38933458 0.32988026 0.061863807 0.77625966 -233.04175 0 1202800 -233.04175 -233.04175 -0.001405176 -0.022572626 -0.0091118875 0.027468985 -233.04175 0 1202900 -233.04175 -233.04175 -0.082673997 -0.074301324 -0.10600406 -0.067716603 -233.04175 0 1203000 -233.04175 -233.04175 -0.00012338456 -0.00011074908 -0.00013153324 -0.00012787138 -233.04175 0 1203100 -233.04175 -233.04175 -8.8736632e-08 -7.6911276e-07 -6.3674965e-07 1.1396525e-06 -233.04175 0 1203200 -233.04175 -233.04175 -6.5515787e-08 -3.1511439e-08 -6.5489564e-07 4.8985971e-07 -233.04175 0 1203286 -233.04175 -233.04175 1.1981158e-09 -1.9359745e-09 -1.8714195e-09 7.4017415e-09 -233.04175 0 Loop time of 11.5312 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.035510112 -233.041749893 -233.041749893 Force two-norm initial, final = 1.19536 3.27108e-11 Force max component initial, final = 1.13427 1.61801e-11 Final line search alpha, max atom move = 1 1.61801e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9792 | 9.9792 | 9.9792 | 0.0 | 86.54 Neigh | 0.55297 | 0.55297 | 0.55297 | 0.0 | 4.80 Comm | 0.27991 | 0.27991 | 0.27991 | 0.0 | 2.43 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0016742 | 0.0016742 | 0.0016742 | 0.0 | 0.01 Other | | 0.7171 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203286 -232.93573 -232.93573 114.42157 -117.61391 -10.913379 471.79199 -232.93573 0 1203300 -232.9398 -232.9398 -114.95174 -52.517953 -87.777917 -204.55935 -232.9398 0 1203400 -232.94077 -232.94077 1.456851 4.5266673 2.0181046 -2.174219 -232.94077 0 1203500 -232.94078 -232.94078 -0.46834199 -1.2744509 0.34613502 -0.4767101 -232.94078 0 1203600 -232.94078 -232.94078 0.057485138 -0.098782838 -0.26864515 0.5398834 -232.94078 0 1203700 -232.94078 -232.94078 -0.039304921 0.049751018 0.010554907 -0.17822069 -232.94078 0 1203800 -232.94078 -232.94078 0.0044239616 -0.11485742 -0.037496025 0.16562533 -232.94078 0 1203900 -232.94078 -232.94078 0.00071941521 -0.025678416 0.020299664 0.0075369975 -232.94078 0 1204000 -232.94078 -232.94078 0.0016859244 -0.0051949897 -0.0016470517 0.011899815 -232.94078 0 1204100 -232.94078 -232.94078 0.0057023723 0.010696744 0.013336905 -0.0069265328 -232.94078 0 1204200 -232.94078 -232.94078 0.00041186991 -0.0019275711 0.0058675333 -0.0027043524 -232.94078 0 1204300 -232.94078 -232.94078 0.00024970957 -5.364841e-05 0.00042958497 0.00037319214 -232.94078 0 1204400 -232.94078 -232.94078 1.2488115e-09 -9.387851e-06 8.8723276e-06 5.1926982e-07 -232.94078 0 1204430 -232.94078 -232.94078 2.7181237e-09 4.2433437e-09 5.9420715e-09 -2.0310442e-09 -232.94078 0 Loop time of 15.7883 on 1 procs for 1144 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.935725517 -232.940776591 -232.940776591 Force two-norm initial, final = 1.08875 2.29978e-11 Force max component initial, final = 1.03183 1.29992e-11 Final line search alpha, max atom move = 1 1.29992e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.912 | 13.912 | 13.912 | 0.0 | 88.12 Neigh | 0.5104 | 0.5104 | 0.5104 | 0.0 | 3.23 Comm | 0.31793 | 0.31793 | 0.31793 | 0.0 | 2.01 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.0023267 | 0.0023267 | 0.0023267 | 0.0 | 0.01 Other | | 1.045 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27598 ave 27598 max 27598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27598 Ave neighs/atom = 237.914 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 : 1204430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204430 -232.85034 -232.85034 98.028542 -105.30052 -5.8021696 405.18831 -232.85034 0 1204500 -232.85401 -232.85401 2.6088801 1.904496 5.6722586 0.24988577 -232.85401 0 1204600 -232.8541 -232.8541 0.28641164 -0.11398357 0.053486699 0.91973181 -232.8541 0 1204700 -232.85411 -232.85411 -0.65850021 0.3439075 -0.0054476605 -2.3139605 -232.85411 0 1204800 -232.85411 -232.85411 -0.025671728 -0.043078404 -0.024445185 -0.0094915946 -232.85411 0 1204900 -232.85411 -232.85411 0.00059529915 0.00085755222 -0.0096220126 0.010550358 -232.85411 0 1205000 -232.85411 -232.85411 -0.00012813495 -0.0011104289 -0.00046718809 0.0011932121 -232.85411 0 1205043 -232.85411 -232.85411 0.0011307884 0.0016425017 0.00062169388 0.0011281697 -232.85411 0 Loop time of 8.76343 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.850344835 -232.854106232 -232.854106232 Force two-norm initial, final = 0.93745 4.58951e-06 Force max component initial, final = 0.886474 3.59505e-06 Final line search alpha, max atom move = 1 3.59505e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4709 | 7.4709 | 7.4709 | 0.0 | 85.25 Neigh | 0.64229 | 0.64229 | 0.64229 | 0.0 | 7.33 Comm | 0.12274 | 0.12274 | 0.12274 | 0.0 | 1.40 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.01 Other | | 0.5261 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 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 : 1205043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205043 -232.78067 -232.78067 79.683337 -95.27788 -2.2370427 336.56493 -232.78067 0 1205100 -232.78316 -232.78316 -10.842882 -16.651453 -12.735578 -3.1416135 -232.78316 0 1205200 -232.78323 -232.78323 -2.7779674 -0.26347024 -4.0463625 -4.0240696 -232.78323 0 1205300 -232.78323 -232.78323 0.13655861 0.16073735 0.11588839 0.1330501 -232.78323 0 1205400 -232.78323 -232.78323 0.32455046 0.44650291 0.33163049 0.19551799 -232.78323 0 1205500 -232.78323 -232.78323 0.029675372 0.051371716 -0.017168091 0.054822491 -232.78323 0 1205600 -232.78323 -232.78323 0.056930561 0.090382381 0.038067575 0.042341727 -232.78323 0 1205700 -232.78323 -232.78323 0.00042982587 0.013002539 -0.0049092829 -0.0068037788 -232.78323 0 1205800 -232.78323 -232.78323 -0.0033999664 -0.0070759469 -0.0013060737 -0.0018178787 -232.78323 0 1205900 -232.78323 -232.78323 1.9339228e-07 1.1610473e-06 2.7072068e-06 -3.2880773e-06 -232.78323 0 1206000 -232.78323 -232.78323 -3.534371e-08 -2.9902955e-08 -4.5596795e-08 -3.0531378e-08 -232.78323 0 1206043 -232.78323 -232.78323 4.0366193e-09 1.9318322e-09 4.7381191e-09 5.4399067e-09 -232.78323 0 Loop time of 13.7969 on 1 procs for 1000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.780669919 -232.783233056 -232.783233056 Force two-norm initial, final = 0.782644 1.93301e-11 Force max component initial, final = 0.736568 1.19046e-11 Final line search alpha, max atom move = 1 1.19046e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.996 | 11.996 | 11.996 | 0.0 | 86.95 Neigh | 0.37719 | 0.37719 | 0.37719 | 0.0 | 2.73 Comm | 0.41493 | 0.41493 | 0.41493 | 0.0 | 3.01 Output | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.00 Modify | 0.0020356 | 0.0020356 | 0.0020356 | 0.0 | 0.01 Other | | 1.006 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27676 ave 27676 max 27676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27676 Ave neighs/atom = 238.586 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206043 -232.72768 -232.72768 60.71663 -75.073531 -1.1621865 258.38561 -232.72768 0 1206100 -232.72912 -232.72912 2.4447805 7.3749323 0.070443109 -0.11103389 -232.72912 0 1206200 -232.72917 -232.72917 -0.80119488 0.34253098 -2.0024196 -0.74369606 -232.72917 0 1206300 -232.72917 -232.72917 0.18519115 0.06627407 0.26499871 0.22430065 -232.72917 0 1206400 -232.72917 -232.72917 -0.022564864 0.058668673 0.038350042 -0.16471331 -232.72917 0 1206500 -232.72917 -232.72917 -0.02616031 -0.016856317 -0.025480091 -0.036144523 -232.72917 0 1206600 -232.72917 -232.72917 0.0016820566 0.0035410587 0.0056991225 -0.0041940112 -232.72917 0 1206647 -232.72917 -232.72917 -0.00014939689 -0.00037985195 -3.4962291e-05 -3.3376425e-05 -232.72917 0 Loop time of 8.4763 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.727675352 -232.729167997 -232.729167997 Force two-norm initial, final = 0.601953 9.14769e-07 Force max component initial, final = 0.565626 8.3176e-07 Final line search alpha, max atom move = 1 8.3176e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2862 | 7.2862 | 7.2862 | 0.0 | 85.96 Neigh | 0.36877 | 0.36877 | 0.36877 | 0.0 | 4.35 Comm | 0.23827 | 0.23827 | 0.23827 | 0.0 | 2.81 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.01 Other | | 0.5816 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27662 ave 27662 max 27662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27662 Ave neighs/atom = 238.466 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206647 -232.69151 -232.69151 43.13926 -50.673265 0.21733164 179.87371 -232.69151 0 1206700 -232.69221 -232.69221 2.0443658 8.5384519 -1.4290588 -0.9762957 -232.69221 0 1206800 -232.69223 -232.69223 0.34839209 0.52852964 0.60401475 -0.087368124 -232.69223 0 1206900 -232.69223 -232.69223 -0.61679603 -0.42762383 -1.1224497 -0.30031457 -232.69223 0 1207000 -232.69223 -232.69223 0.012673706 0.025881451 -0.0036715912 0.015811257 -232.69223 0 1207100 -232.69223 -232.69223 0.0026696297 0.0026277561 0.0042788075 0.0011023254 -232.69223 0 1207200 -232.69223 -232.69223 -6.0840276e-08 -6.37752e-07 1.4661256e-06 -1.0108944e-06 -232.69223 0 1207217 -232.69223 -232.69223 1.5051209e-07 2.6008487e-06 -1.5437058e-06 -6.0560665e-07 -232.69223 0 Loop time of 7.95668 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.691512414 -232.692231106 -232.692231106 Force two-norm initial, final = 0.417895 1.64364e-08 Force max component initial, final = 0.393836 5.69571e-09 Final line search alpha, max atom move = 1 5.69571e-09 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8734 | 6.8734 | 6.8734 | 0.0 | 86.39 Neigh | 0.29929 | 0.29929 | 0.29929 | 0.0 | 3.76 Comm | 0.25554 | 0.25554 | 0.25554 | 0.0 | 3.21 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.01 Other | | 0.527 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27644 ave 27644 max 27644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27644 Ave neighs/atom = 238.31 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 : 1207217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207217 -232.67244 -232.67244 19.304693 -28.448829 -4.7584131 91.121321 -232.67244 0 1207300 -232.67264 -232.67264 -0.3033344 -2.5410459 -1.1277488 2.7587915 -232.67264 0 1207400 -232.67264 -232.67264 -0.46613711 0.069427929 -0.33500622 -1.1328331 -232.67264 0 1207500 -232.67264 -232.67264 0.3417487 0.47005541 0.70345414 -0.14826346 -232.67264 0 1207600 -232.67264 -232.67264 0.067654981 0.0621012 0.001668163 0.13919558 -232.67264 0 1207700 -232.67264 -232.67264 0.058688434 0.09759006 -0.0046910555 0.083166299 -232.67264 0 1207800 -232.67264 -232.67264 0.00026553368 0.0003252333 0.00025653735 0.00021483038 -232.67264 0 1207900 -232.67264 -232.67264 7.0084369e-06 -2.5192884e-05 6.3964758e-05 -1.7746563e-05 -232.67264 0 1207951 -232.67264 -232.67264 1.5801011e-06 -1.9499778e-06 -2.5343638e-06 9.2246449e-06 -232.67264 0 Loop time of 9.96379 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.672442821 -232.672644759 -232.672644759 Force two-norm initial, final = 0.214132 3.112e-08 Force max component initial, final = 0.19954 2.02e-08 Final line search alpha, max atom move = 1 2.02e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.937 | 8.937 | 8.937 | 0.0 | 89.70 Neigh | 0.10116 | 0.10116 | 0.10116 | 0.0 | 1.02 Comm | 0.22912 | 0.22912 | 0.22912 | 0.0 | 2.30 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.0015097 | 0.0015097 | 0.0015097 | 0.0 | 0.02 Other | | 0.6947 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27638 ave 27638 max 27638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27638 Ave neighs/atom = 238.259 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 : 1207951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207951 -232.67053 -232.67053 4.070887 0.41492391 0.1338366 11.6639 -232.67053 0 1208000 -232.67055 -232.67055 0.0088738434 -0.011972562 0.0087172904 0.029876802 -232.67055 0 1208100 -232.67055 -232.67055 -0.054048657 0.56007401 -0.00012477624 -0.72209521 -232.67055 0 1208200 -232.67055 -232.67055 -0.1087702 -0.24452239 -0.024227987 -0.057560229 -232.67055 0 1208300 -232.67055 -232.67055 -0.12079217 -0.25102425 0.03091718 -0.14226943 -232.67055 0 1208400 -232.67055 -232.67055 0.0026375505 0.0064059391 0.0028533956 -0.0013466831 -232.67055 0 1208431 -232.67055 -232.67055 -0.0045535376 -0.0050301271 -0.0060049188 -0.002625567 -232.67055 0 Loop time of 6.48252 on 1 procs for 480 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 = -232.670534807 -232.670548098 -232.670548098 Force two-norm initial, final = 0.0281016 2.07886e-05 Force max component initial, final = 0.0255436 1.31507e-05 Final line search alpha, max atom move = 1 1.31507e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9373 | 5.9373 | 5.9373 | 0.0 | 91.59 Neigh | 0.070445 | 0.070445 | 0.070445 | 0.0 | 1.09 Comm | 0.12058 | 0.12058 | 0.12058 | 0.0 | 1.86 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.01 Other | | 0.353 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27653 ave 27653 max 27653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27653 Ave neighs/atom = 238.388 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 : 1208431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208431 -232.68583 -232.68583 -13.505072 24.656643 3.6491486 -68.821009 -232.68583 0 1208500 -232.68595 -232.68595 4.3856314 5.7338463 1.4855863 5.9374616 -232.68595 0 1208600 -232.68596 -232.68596 0.50119132 0.18758756 0.6332131 0.6827733 -232.68596 0 1208700 -232.68596 -232.68596 -0.072650138 0.030364997 -0.20553198 -0.042783425 -232.68596 0 1208800 -232.68596 -232.68596 0.016371615 -0.022422748 -0.064298305 0.1358359 -232.68596 0 1208900 -232.68596 -232.68596 0.00011723984 -0.00019879028 -5.1769e-05 0.00060227879 -232.68596 0 1209000 -232.68596 -232.68596 1.8200405e-06 3.0774945e-06 1.0043353e-06 1.3782917e-06 -232.68596 0 1209075 -232.68596 -232.68596 -7.9972467e-08 -2.6504536e-07 -4.2413519e-08 6.7541477e-08 -232.68596 0 Loop time of 8.93078 on 1 procs for 644 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.685830419 -232.685956602 -232.685956602 Force two-norm initial, final = 0.164166 8.9922e-10 Force max component initial, final = 0.150718 5.80405e-10 Final line search alpha, max atom move = 1 5.80405e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7972 | 7.7972 | 7.7972 | 0.0 | 87.31 Neigh | 0.3471 | 0.3471 | 0.3471 | 0.0 | 3.89 Comm | 0.20619 | 0.20619 | 0.20619 | 0.0 | 2.31 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.021759 | 0.021759 | 0.021759 | 0.0 | 0.24 Other | | 0.5583 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27649 ave 27649 max 27649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27649 Ave neighs/atom = 238.353 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 : 1209075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209075 -232.7182 -232.7182 -33.972175 45.463402 1.9941199 -149.37405 -232.7182 0 1209100 -232.71869 -232.71869 0.73434892 3.1818545 5.4238882 -6.4026959 -232.71869 0 1209200 -232.71874 -232.71874 -0.72170663 -1.5241814 -1.0847984 0.44385986 -232.71874 0 1209300 -232.71874 -232.71874 0.5404662 0.60695452 0.38057609 0.633868 -232.71874 0 1209400 -232.71874 -232.71874 -0.087692997 -0.12110274 -0.074522721 -0.06745353 -232.71874 0 1209500 -232.71874 -232.71874 0.0023477012 0.0026368474 0.0023281094 0.0020781467 -232.71874 0 1209600 -232.71874 -232.71874 5.6951387e-07 1.577068e-06 2.5076807e-06 -2.3762072e-06 -232.71874 0 1209700 -232.71874 -232.71874 3.7416753e-08 1.8159671e-07 -4.2545679e-07 3.5611033e-07 -232.71874 0 1209800 -232.71874 -232.71874 -7.8016138e-09 -2.1313988e-08 -1.0268742e-09 -1.0639795e-09 -232.71874 0 1209876 -232.71874 -232.71874 6.378438e-10 1.2722643e-09 1.2432233e-09 -6.0195627e-10 -232.71874 0 Loop time of 11.1478 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.71820396 -232.718742394 -232.718742394 Force two-norm initial, final = 0.349563 6.70521e-12 Force max component initial, final = 0.327113 2.78565e-12 Final line search alpha, max atom move = 1 2.78565e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7777 | 9.7777 | 9.7777 | 0.0 | 87.71 Neigh | 0.43812 | 0.43812 | 0.43812 | 0.0 | 3.93 Comm | 0.19977 | 0.19977 | 0.19977 | 0.0 | 1.79 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0016236 | 0.0016236 | 0.0016236 | 0.0 | 0.01 Other | | 0.7303 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27647 ave 27647 max 27647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27647 Ave neighs/atom = 238.336 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 : 1209876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209876 -232.76748 -232.76748 -55.504108 63.272292 1.429261 -231.21388 -232.76748 0 1209900 -232.76861 -232.76861 3.389661 8.9153403 11.719355 -10.465712 -232.76861 0 1210000 -232.76874 -232.76874 -1.066896 0.28052004 -2.4110356 -1.0701724 -232.76874 0 1210100 -232.76874 -232.76874 0.094119514 -0.25825229 0.28812049 0.25249035 -232.76874 0 1210200 -232.76874 -232.76874 0.10105191 0.90760259 -0.17595545 -0.42849141 -232.76874 0 1210300 -232.76874 -232.76874 -0.020323566 0.03741236 -0.091350127 -0.0070329321 -232.76874 0 1210309 -232.76874 -232.76874 -0.018742946 -0.027424676 -0.033567932 0.0047637694 -232.76874 0 Loop time of 6.12609 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 = -232.767484105 -232.768737855 -232.768737855 Force two-norm initial, final = 0.536163 0.000102646 Force max component initial, final = 0.506273 7.34905e-05 Final line search alpha, max atom move = 1 7.34905e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1911 | 5.1911 | 5.1911 | 0.0 | 84.74 Neigh | 0.35371 | 0.35371 | 0.35371 | 0.0 | 5.77 Comm | 0.17461 | 0.17461 | 0.17461 | 0.0 | 2.85 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.01 Other | | 0.4056 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210309 -232.8334 -232.8334 -74.487973 81.257351 -0.97734823 -303.74392 -232.8334 0 1210400 -232.83559 -232.83559 1.1202871 -0.31968131 2.5971485 1.0833942 -232.83559 0 1210500 -232.83561 -232.83561 -1.0258114 -2.0549422 -0.19510016 -0.82739193 -232.83561 0 1210600 -232.83561 -232.83561 0.08384843 -0.5864338 -0.112401 0.95038009 -232.83561 0 1210700 -232.83561 -232.83561 -0.47334411 -1.5216953 0.20763185 -0.1059689 -232.83561 0 1210800 -232.83561 -232.83561 0.27795566 0.15542874 0.24578065 0.43265759 -232.83561 0 1210900 -232.83561 -232.83561 -0.057588915 -0.073765174 -0.024447238 -0.074554332 -232.83561 0 1211000 -232.83561 -232.83561 0.01362049 -0.010361878 0.029107475 0.022115873 -232.83561 0 1211100 -232.83561 -232.83561 -0.0026863479 -0.00019661022 -0.0052682497 -0.0025941838 -232.83561 0 1211200 -232.83561 -232.83561 -1.6293682e-05 -2.1613065e-05 -1.3807219e-05 -1.3460763e-05 -232.83561 0 1211228 -232.83561 -232.83561 -1.4310841e-06 1.9611965e-06 7.1834723e-06 -1.3437921e-05 -232.83561 0 Loop time of 12.7841 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 = -232.833400673 -232.83561069 -232.83561069 Force two-norm initial, final = 0.703325 3.36741e-08 Force max component initial, final = 0.664962 2.94197e-08 Final line search alpha, max atom move = 1 2.94197e-08 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.149 | 11.149 | 11.149 | 0.0 | 87.21 Neigh | 0.44213 | 0.44213 | 0.44213 | 0.0 | 3.46 Comm | 0.26783 | 0.26783 | 0.26783 | 0.0 | 2.09 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.099852 | 0.099852 | 0.099852 | 0.0 | 0.78 Other | | 0.8253 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27700 ave 27700 max 27700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27700 Ave neighs/atom = 238.793 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211228 -232.91542 -232.91542 -91.465299 92.18023 1.2773269 -367.85345 -232.91542 0 1211300 -232.91858 -232.91858 10.203972 7.8869222 10.455971 12.269022 -232.91858 0 1211400 -232.91873 -232.91873 -0.20679454 0.32433398 0.36146161 -1.3061792 -232.91873 0 1211500 -232.91873 -232.91873 -0.60652246 -1.6349183 -0.50778569 0.32313659 -232.91873 0 1211600 -232.91873 -232.91873 0.28276026 0.27434767 0.63671609 -0.062782998 -232.91873 0 1211700 -232.91873 -232.91873 0.17851896 0.23216092 -0.07479692 0.37819286 -232.91873 0 1211800 -232.91873 -232.91873 0.047377381 0.0061383698 0.072227438 0.063766334 -232.91873 0 1211900 -232.91873 -232.91873 0.073239365 0.072001077 0.090660512 0.057056505 -232.91873 0 1212000 -232.91873 -232.91873 0.035141674 0.11669842 0.054350916 -0.065624319 -232.91873 0 1212100 -232.91873 -232.91873 0.00022933194 0.00031237396 0.00029594685 7.9675e-05 -232.91873 0 1212200 -232.91873 -232.91873 7.4473673e-07 1.3269884e-06 2.9781205e-06 -2.0708986e-06 -232.91873 0 1212300 -232.91873 -232.91873 5.8736785e-08 1.194981e-07 2.0786038e-08 3.5926221e-08 -232.91873 0 1212400 -232.91873 -232.91873 -6.2721347e-09 -1.0560852e-09 -2.1245913e-08 3.4855943e-09 -232.91873 0 1212437 -232.91873 -232.91873 1.7583532e-09 6.6476767e-09 -7.2865056e-10 -6.4396667e-10 -232.91873 0 Loop time of 17.0297 on 1 procs for 1209 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.915424885 -232.918732851 -232.918732851 Force two-norm initial, final = 0.8486 1.5918e-11 Force max component initial, final = 0.805105 1.45433e-11 Final line search alpha, max atom move = 1 1.45433e-11 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.609 | 14.609 | 14.609 | 0.0 | 85.78 Neigh | 0.72824 | 0.72824 | 0.72824 | 0.0 | 4.28 Comm | 0.57702 | 0.57702 | 0.57702 | 0.0 | 3.39 Output | 0.020955 | 0.020955 | 0.020955 | 0.0 | 0.12 Modify | 0.0024281 | 0.0024281 | 0.0024281 | 0.0 | 0.01 Other | | 1.092 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27600 ave 27600 max 27600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27600 Ave neighs/atom = 237.931 Neighbor list builds = 139 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 : 1212437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212437 -233.0121 -233.0121 -104.5363 101.68825 7.5202892 -422.81744 -233.0121 0 1212500 -233.01648 -233.01648 0.41160161 -1.8794217 7.7672287 -4.6530022 -233.01648 0 1212600 -233.01659 -233.01659 0.032460139 0.44307369 -0.46367729 0.11798402 -233.01659 0 1212700 -233.01659 -233.01659 0.026333895 0.048340506 0.079011285 -0.048350107 -233.01659 0 1212800 -233.01659 -233.01659 -0.0029851815 0.011303734 0.00022991221 -0.020489191 -233.01659 0 1212900 -233.01659 -233.01659 0.00056216408 0.0065078608 0.0073964261 -0.012217795 -233.01659 0 1213000 -233.01659 -233.01659 0.00061636543 0.00094626649 0.0003330876 0.0005697422 -233.01659 0 1213021 -233.01659 -233.01659 7.247091e-05 0.0010859301 -0.00040822045 -0.00046029691 -233.01659 0 Loop time of 8.38705 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 = -233.012104622 -233.016590921 -233.016590921 Force two-norm initial, final = 0.973601 2.75357e-06 Force max component initial, final = 0.925121 2.37483e-06 Final line search alpha, max atom move = 1 2.37483e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.265 | 7.265 | 7.265 | 0.0 | 86.62 Neigh | 0.35754 | 0.35754 | 0.35754 | 0.0 | 4.26 Comm | 0.30735 | 0.30735 | 0.30735 | 0.0 | 3.66 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.01 Other | | 0.4557 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27635 ave 27635 max 27635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27635 Ave neighs/atom = 238.233 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 : 1213021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213021 -233.12148 -233.12148 -108.15817 114.58336 16.256145 -455.31402 -233.12148 0 1213100 -233.12676 -233.12676 13.832484 18.709604 6.3473983 16.44045 -233.12676 0 1213200 -233.12696 -233.12696 -3.1756879 -0.12654928 -0.58735169 -8.8131627 -233.12696 0 1213300 -233.12696 -233.12696 -0.37896703 -0.64384296 0.68397171 -1.1770298 -233.12696 0 1213400 -233.12696 -233.12696 0.24442092 0.29649185 -0.089658031 0.52642893 -233.12696 0 1213500 -233.12696 -233.12696 -0.012396674 -0.026856156 0.027536459 -0.037870324 -233.12696 0 1213600 -233.12696 -233.12696 -0.00015076977 0.0001769266 -0.00024856629 -0.00038066962 -233.12696 0 1213643 -233.12696 -233.12696 -4.3581126e-05 -3.9768199e-05 -8.3732125e-05 -7.2430551e-06 -233.12696 0 Loop time of 9.24745 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.121478604 -233.126959344 -233.126959344 Force two-norm initial, final = 1.05259 2.29012e-07 Force max component initial, final = 0.99588 1.83091e-07 Final line search alpha, max atom move = 1 1.83091e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6949 | 7.6949 | 7.6949 | 0.0 | 83.21 Neigh | 0.7334 | 0.7334 | 0.7334 | 0.0 | 7.93 Comm | 0.33039 | 0.33039 | 0.33039 | 0.0 | 3.57 Output | 0.020668 | 0.020668 | 0.020668 | 0.0 | 0.22 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.01 Other | | 0.4668 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27663 ave 27663 max 27663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27663 Ave neighs/atom = 238.474 Neighbor list builds = 150 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 : 1213643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213643 -233.24017 -233.24017 -119.22068 109.83971 23.60019 -491.10194 -233.24017 0 1213700 -233.24631 -233.24631 9.0090143 2.3823224 18.594161 6.0505592 -233.24631 0 1213800 -233.24659 -233.24659 -8.6239228 -2.1035179 -18.44595 -5.322301 -233.24659 0 1213900 -233.2466 -233.2466 -0.042424665 -0.21980069 0.38140887 -0.28888217 -233.2466 0 1214000 -233.2466 -233.2466 0.00022542443 -0.00042226893 0.0055212588 -0.0044227165 -233.2466 0 1214099 -233.2466 -233.2466 0.0013196121 0.0020494009 0.00032736025 0.0015820753 -233.2466 0 Loop time of 6.88713 on 1 procs for 456 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.240174427 -233.246597935 -233.246597935 Force two-norm initial, final = 1.12847 5.72542e-06 Force max component initial, final = 1.07378 4.47833e-06 Final line search alpha, max atom move = 1 4.47833e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6412 | 5.6412 | 5.6412 | 0.0 | 81.91 Neigh | 0.73785 | 0.73785 | 0.73785 | 0.0 | 10.71 Comm | 0.12434 | 0.12434 | 0.12434 | 0.0 | 1.81 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.01 Other | | 0.3827 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 133 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 : 1214099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214099 -233.36408 -233.36408 -120.65158 99.126346 33.277215 -494.35829 -233.36408 0 1214100 -233.36445 -233.36445 69.172458 97.683992 71.764032 38.06935 -233.36445 0 1214200 -233.37086 -233.37086 6.171793 4.157803 -2.6935279 17.051104 -233.37086 0 1214300 -233.37089 -233.37089 -0.17211346 -1.0571581 0.27269862 0.26811914 -233.37089 0 1214400 -233.37089 -233.37089 -0.13514931 -1.066331 0.2759358 0.38494722 -233.37089 0 1214500 -233.37089 -233.37089 -0.043200503 -0.035165017 -0.043899849 -0.050536644 -233.37089 0 1214600 -233.37089 -233.37089 -0.0071698019 -0.020954578 0.0049935112 -0.0055483392 -233.37089 0 1214691 -233.37089 -233.37089 0.0028496049 -0.0024495862 0.0071402757 0.0038581251 -233.37089 0 Loop time of 8.62875 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.364084721 -233.370890177 -233.370890177 Force two-norm initial, final = 1.13281 2.23595e-05 Force max component initial, final = 1.08048 1.56009e-05 Final line search alpha, max atom move = 1 1.56009e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4634 | 7.4634 | 7.4634 | 0.0 | 86.49 Neigh | 0.6632 | 0.6632 | 0.6632 | 0.0 | 7.69 Comm | 0.11791 | 0.11791 | 0.11791 | 0.0 | 1.37 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.01 Other | | 0.3828 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 118 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 : 1214691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214691 -233.48701 -233.48701 -118.7369 76.827134 45.959478 -478.99733 -233.48701 0 1214700 -233.49153 -233.49153 -190.75509 -313.49239 -238.26617 -20.506707 -233.49153 0 1214800 -233.49341 -233.49341 12.845187 32.800841 -13.077513 18.812232 -233.49341 0 1214900 -233.49352 -233.49352 0.14814988 -0.73015121 1.8501937 -0.67559288 -233.49352 0 1215000 -233.49352 -233.49352 -0.4217952 -0.30064972 -0.90032111 -0.064414782 -233.49352 0 1215100 -233.49352 -233.49352 -0.035762021 0.019168081 0.1691967 -0.29565085 -233.49352 0 1215200 -233.49352 -233.49352 -0.10576966 -0.024287746 -0.15165566 -0.14136558 -233.49352 0 1215300 -233.49352 -233.49352 -0.066301285 -0.0021294963 -0.053640937 -0.14313342 -233.49352 0 1215400 -233.49352 -233.49352 -0.00036176771 0.0054571407 -0.0044259214 -0.0021165224 -233.49352 0 Loop time of 10.4424 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.487014438 -233.493521718 -233.493521718 Force two-norm initial, final = 1.09298 2.31983e-05 Force max component initial, final = 1.04652 1.19163e-05 Final line search alpha, max atom move = 1 1.19163e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6713 | 8.6713 | 8.6713 | 0.0 | 83.04 Neigh | 0.86044 | 0.86044 | 0.86044 | 0.0 | 8.24 Comm | 0.29055 | 0.29055 | 0.29055 | 0.0 | 2.78 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.021891 | 0.021891 | 0.021891 | 0.0 | 0.21 Other | | 0.5979 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27617 ave 27617 max 27617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27617 Ave neighs/atom = 238.078 Neighbor list builds = 157 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215400 -233.60121 -233.60121 -110.51036 45.178815 63.91115 -440.62103 -233.60121 0 1215500 -233.60649 -233.60649 17.44935 11.629738 10.000407 30.717906 -233.60649 0 1215600 -233.60675 -233.60675 -4.6130566 -9.5659874 3.4708773 -7.7440597 -233.60675 0 1215700 -233.60676 -233.60676 -0.33179649 -0.31405337 -0.47477362 -0.20656249 -233.60676 0 1215800 -233.60676 -233.60676 0.014621101 -0.84715957 1.1501204 -0.25909757 -233.60676 0 1215900 -233.60676 -233.60676 0.0052254483 -0.058159555 -0.066972779 0.14080868 -233.60676 0 1216000 -233.60676 -233.60676 0.026338687 0.012315455 0.038817524 0.027883083 -233.60676 0 1216100 -233.60676 -233.60676 -0.0018136177 -0.0017047326 -0.0022827235 -0.0014533969 -233.60676 0 1216200 -233.60676 -233.60676 5.867779e-07 2.5304238e-07 1.1029816e-06 4.0430977e-07 -233.60676 0 1216300 -233.60676 -233.60676 -1.2261155e-09 6.3872709e-09 -1.1921954e-08 1.856337e-09 -233.60676 0 1216343 -233.60676 -233.60676 3.6315139e-10 -8.8924336e-10 1.635774e-09 3.4292358e-10 -233.60676 0 Loop time of 14.2329 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.601209863 -233.606758133 -233.606758133 Force two-norm initial, final = 1.00361 5.19874e-12 Force max component initial, final = 0.962336 3.57139e-12 Final line search alpha, max atom move = 1 3.57139e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.317 | 11.317 | 11.317 | 0.0 | 79.51 Neigh | 1.5256 | 1.5256 | 1.5256 | 0.0 | 10.72 Comm | 0.51625 | 0.51625 | 0.51625 | 0.0 | 3.63 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.022288 | 0.022288 | 0.022288 | 0.0 | 0.16 Other | | 0.8516 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27614 ave 27614 max 27614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27614 Ave neighs/atom = 238.052 Neighbor list builds = 280 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216343 -233.69833 -233.69833 -93.084996 4.7469857 83.761657 -367.76363 -233.69833 0 1216400 -233.70209 -233.70209 4.7339219 6.7236796 1.4339689 6.0441173 -233.70209 0 1216500 -233.70228 -233.70228 -2.0716627 4.1119445 -11.736682 1.4097491 -233.70228 0 1216600 -233.70229 -233.70229 0.18317716 0.46366507 -0.46394849 0.54981488 -233.70229 0 1216700 -233.70229 -233.70229 -0.00072605833 0.013878778 -0.019481601 0.0034246486 -233.70229 0 1216800 -233.70229 -233.70229 -0.0058026575 -0.0075422721 -0.0031308026 -0.0067348977 -233.70229 0 1216900 -233.70229 -233.70229 -0.022028614 -0.028057883 -0.046741068 0.0087131095 -233.70229 0 1217000 -233.70229 -233.70229 -0.00081371438 -0.00073897144 -0.00074672617 -0.00095544554 -233.70229 0 1217100 -233.70229 -233.70229 -4.0243287e-05 -4.1936588e-05 -3.0500908e-05 -4.8292366e-05 -233.70229 0 1217200 -233.70229 -233.70229 -3.2226788e-07 2.4768823e-07 3.5607329e-07 -1.5705652e-06 -233.70229 0 1217300 -233.70229 -233.70229 -1.1395773e-08 -2.0115261e-08 -2.5379773e-08 1.1307714e-08 -233.70229 0 1217395 -233.70229 -233.70229 5.9696932e-10 4.112052e-10 7.1127788e-10 6.6842487e-10 -233.70229 0 Loop time of 14.7406 on 1 procs for 1052 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.698328613 -233.702288043 -233.702288043 Force two-norm initial, final = 0.845819 2.85452e-12 Force max component initial, final = 0.802963 1.55246e-12 Final line search alpha, max atom move = 1 1.55246e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.756 | 12.756 | 12.756 | 0.0 | 86.53 Neigh | 0.51692 | 0.51692 | 0.51692 | 0.0 | 3.51 Comm | 0.41947 | 0.41947 | 0.41947 | 0.0 | 2.85 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0021057 | 0.0021057 | 0.0021057 | 0.0 | 0.01 Other | | 1.046 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27607 ave 27607 max 27607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27607 Ave neighs/atom = 237.991 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217395 -233.77051 -233.77051 -65.44744 -41.929569 111.7253 -266.13806 -233.77051 0 1217400 -233.7719 -233.7719 -71.5149 -90.675806 -15.295235 -108.57366 -233.7719 0 1217500 -233.77265 -233.77265 -13.848266 -12.650978 -16.518229 -12.37559 -233.77265 0 1217600 -233.77268 -233.77268 -0.99488537 -4.672657 -0.11159689 1.7995977 -233.77268 0 1217700 -233.77268 -233.77268 -0.038051498 -0.82301067 0.62009073 0.088765446 -233.77268 0 1217800 -233.77268 -233.77268 -0.0064523538 -0.0010507479 -0.0087356406 -0.009570673 -233.77268 0 1217900 -233.77268 -233.77268 -0.00020739549 -6.6000274e-05 -0.00027320495 -0.00028298125 -233.77268 0 1218000 -233.77268 -233.77268 -3.4354423e-06 5.8382722e-06 -2.7139082e-06 -1.3430691e-05 -233.77268 0 1218100 -233.77268 -233.77268 5.8166521e-08 7.1314832e-08 4.5793967e-08 5.7390763e-08 -233.77268 0 1218107 -233.77268 -233.77268 -5.9710962e-09 3.2350061e-10 -4.466252e-09 -1.3770537e-08 -233.77268 0 Loop time of 10.2297 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.770514347 -233.772682239 -233.772682239 Force two-norm initial, final = 0.652452 5.87879e-11 Force max component initial, final = 0.580927 3.00624e-11 Final line search alpha, max atom move = 1 3.00624e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2425 | 8.2425 | 8.2425 | 0.0 | 80.57 Neigh | 0.61041 | 0.61041 | 0.61041 | 0.0 | 5.97 Comm | 0.39803 | 0.39803 | 0.39803 | 0.0 | 3.89 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 0.01 Other | | 0.9771 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27619 ave 27619 max 27619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27619 Ave neighs/atom = 238.095 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218107 -233.81255 -233.81255 -38.592237 -91.399928 128.88477 -153.26156 -233.81255 0 1218200 -233.81331 -233.81331 -1.0778259 3.3653954 1.667794 -8.2666669 -233.81331 0 1218300 -233.81333 -233.81333 0.96389876 1.5605149 0.78678185 0.54439951 -233.81333 0 1218400 -233.81333 -233.81333 0.1688858 0.47234594 0.12884183 -0.094530384 -233.81333 0 1218500 -233.81333 -233.81333 0.0021432002 0.00031695086 -0.0044357066 0.010548357 -233.81333 0 1218600 -233.81333 -233.81333 3.1465286e-05 -4.0741061e-05 -2.5442675e-06 0.00013768119 -233.81333 0 1218700 -233.81333 -233.81333 7.3452674e-09 1.5587916e-06 -4.9221644e-06 3.3854086e-06 -233.81333 0 1218800 -233.81333 -233.81333 -6.1876429e-08 -4.1441131e-07 5.6852511e-07 -3.3974308e-07 -233.81333 0 1218900 -233.81333 -233.81333 -2.961629e-09 -1.7968304e-09 -7.8603582e-09 7.7230173e-10 -233.81333 0 1218935 -233.81333 -233.81333 -1.8739187e-09 -1.9968844e-09 -1.1408868e-09 -2.4839848e-09 -233.81333 0 Loop time of 11.4546 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.812552171 -233.81332759 -233.81332759 Force two-norm initial, final = 0.487695 8.25255e-12 Force max component initial, final = 0.33448 5.42151e-12 Final line search alpha, max atom move = 1 5.42151e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9839 | 9.9839 | 9.9839 | 0.0 | 87.16 Neigh | 0.35501 | 0.35501 | 0.35501 | 0.0 | 3.10 Comm | 0.3108 | 0.3108 | 0.3108 | 0.0 | 2.71 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0017061 | 0.0017061 | 0.0017061 | 0.0 | 0.01 Other | | 0.8028 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27607 ave 27607 max 27607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27607 Ave neighs/atom = 237.991 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218935 -233.82337 -233.82337 -7.1652165 -133.90956 146.67637 -34.262463 -233.82337 0 1219000 -233.82351 -233.82351 0.29981787 -0.22336366 1.1685217 -0.045704409 -233.82351 0 1219100 -233.82352 -233.82352 0.56910204 1.6723725 0.58600976 -0.5510761 -233.82352 0 1219200 -233.82352 -233.82352 -0.43184456 -0.047350462 -0.5532289 -0.69495432 -233.82352 0 1219300 -233.82352 -233.82352 -0.0062721371 -0.045904201 -0.0013609649 0.028448755 -233.82352 0 1219353 -233.82352 -233.82352 0.033413037 0.024670793 0.025040046 0.050528274 -233.82352 0 Loop time of 5.83017 on 1 procs for 418 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.823372299 -233.823518454 -233.823518454 Force two-norm initial, final = 0.440595 0.000172817 Force max component initial, final = 0.320077 0.000110265 Final line search alpha, max atom move = 1 0.000110265 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0982 | 5.0982 | 5.0982 | 0.0 | 87.45 Neigh | 0.20983 | 0.20983 | 0.20983 | 0.0 | 3.60 Comm | 0.11548 | 0.11548 | 0.11548 | 0.0 | 1.98 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.021261 | 0.021261 | 0.021261 | 0.0 | 0.36 Other | | 0.3852 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 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 : 1219353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219353 -233.8064 -233.8064 19.065311 -165.19216 152.587 69.801091 -233.8064 0 1219400 -233.80665 -233.80665 -1.4242006 -1.2122978 -1.7868131 -1.273491 -233.80665 0 1219500 -233.80666 -233.80666 0.093781985 0.30949619 0.75037777 -0.77852801 -233.80666 0 1219600 -233.80666 -233.80666 0.6413371 0.19331555 1.0404648 0.69023099 -233.80666 0 1219700 -233.80666 -233.80666 -0.0065650831 -0.13116297 0.074618742 0.036848977 -233.80666 0 1219800 -233.80666 -233.80666 0.036770678 0.032593925 0.059519311 0.018198798 -233.80666 0 1219900 -233.80666 -233.80666 0.0047086038 0.012682677 -0.00098103451 0.0024241691 -233.80666 0 1220000 -233.80666 -233.80666 -0.00033102014 0.00036372728 -0.00067173922 -0.00068504847 -233.80666 0 1220028 -233.80666 -233.80666 -0.0026367952 -0.0042353158 -0.00087541185 -0.002799658 -233.80666 0 Loop time of 9.1705 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.80639845 -233.806656316 -233.806656316 Force two-norm initial, final = 0.515333 1.13167e-05 Force max component initial, final = 0.360475 9.24538e-06 Final line search alpha, max atom move = 1 9.24538e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1554 | 8.1554 | 8.1554 | 0.0 | 88.93 Neigh | 0.14696 | 0.14696 | 0.14696 | 0.0 | 1.60 Comm | 0.25884 | 0.25884 | 0.25884 | 0.0 | 2.82 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0013468 | 0.0013468 | 0.0013468 | 0.0 | 0.01 Other | | 0.6077 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27606 ave 27606 max 27606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27606 Ave neighs/atom = 237.983 Neighbor list builds = 31 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220028 -233.76846 -233.76846 38.532828 -183.37662 149.08108 149.89403 -233.76846 0 1220100 -233.76919 -233.76919 0.17839111 -1.1845362 1.3757081 0.34400149 -233.76919 0 1220200 -233.7692 -233.7692 -0.38953401 -0.38235571 -1.6462591 0.86001274 -233.7692 0 1220300 -233.76921 -233.76921 -0.85307132 0.49050807 -0.63697137 -2.4127507 -233.76921 0 1220400 -233.76921 -233.76921 0.0095544121 0.43248784 0.39554005 -0.79936465 -233.76921 0 1220500 -233.76921 -233.76921 0.018180119 0.0077627492 0.052847934 -0.0060703273 -233.76921 0 1220600 -233.76921 -233.76921 9.012278e-05 0.00020901779 0.00020678996 -0.00014543941 -233.76921 0 1220700 -233.76921 -233.76921 9.1863368e-05 9.1592622e-05 4.8186616e-05 0.00013581086 -233.76921 0 1220800 -233.76921 -233.76921 -8.9139875e-07 -9.798942e-07 -6.6575178e-07 -1.0285503e-06 -233.76921 0 1220900 -233.76921 -233.76921 -1.4627397e-09 -1.7923299e-09 -2.0287781e-09 -5.67111e-10 -233.76921 0 1220937 -233.76921 -233.76921 6.8312047e-10 3.2593981e-09 -1.7451243e-09 5.3508764e-10 -233.76921 0 Loop time of 12.5265 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.768456252 -233.769206685 -233.769206685 Force two-norm initial, final = 0.61603 1.10345e-11 Force max component initial, final = 0.400176 7.11588e-12 Final line search alpha, max atom move = 1 7.11588e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.822 | 10.822 | 10.822 | 0.0 | 86.39 Neigh | 0.31384 | 0.31384 | 0.31384 | 0.0 | 2.51 Comm | 0.37219 | 0.37219 | 0.37219 | 0.0 | 2.97 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0018132 | 0.0018132 | 0.0018132 | 0.0 | 0.01 Other | | 1.016 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27598 ave 27598 max 27598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27598 Ave neighs/atom = 237.914 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220937 -233.71772 -233.71772 49.705788 -190.50184 139.56225 200.05695 -233.71772 0 1221000 -233.7189 -233.7189 6.890965 21.470503 -2.3944493 1.5968411 -233.7189 0 1221100 -233.71894 -233.71894 -0.3462354 0.62609666 -0.54766761 -1.1171352 -233.71894 0 1221200 -233.71894 -233.71894 0.67137572 0.88641563 0.86671127 0.26100026 -233.71894 0 1221300 -233.71894 -233.71894 -0.92588777 -1.2407969 -1.2658326 -0.27103374 -233.71894 0 1221400 -233.71894 -233.71894 0.034446277 0.016164174 0.073162229 0.01401243 -233.71894 0 1221500 -233.71894 -233.71894 0.0088457836 0.012872081 0.02305297 -0.0093876998 -233.71894 0 1221600 -233.71894 -233.71894 -0.0030016467 0.0089052057 -0.0048864284 -0.013023717 -233.71894 0 1221700 -233.71894 -233.71894 4.4793623e-07 -1.0130661e-06 -1.4478386e-06 3.8047134e-06 -233.71894 0 1221800 -233.71894 -233.71894 2.0964003e-07 1.9318155e-07 3.8244148e-07 5.329707e-08 -233.71894 0 1221819 -233.71894 -233.71894 -1.5420808e-08 -2.0031815e-08 -1.0561085e-08 -1.5669524e-08 -233.71894 0 Loop time of 12.2897 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.717721854 -233.718939103 -233.718939103 Force two-norm initial, final = 0.683915 8.06341e-11 Force max component initial, final = 0.436618 4.37384e-11 Final line search alpha, max atom move = 1 4.37384e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.667 | 10.667 | 10.667 | 0.0 | 86.79 Neigh | 0.49457 | 0.49457 | 0.49457 | 0.0 | 4.02 Comm | 0.27038 | 0.27038 | 0.27038 | 0.0 | 2.20 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.018101 | 0.018101 | 0.018101 | 0.0 | 0.15 Other | | 0.8397 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27787 ave 27787 max 27787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27787 Ave neighs/atom = 239.543 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 : 1221819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221819 -233.66222 -233.66222 54.63532 -183.39673 125.8654 221.43729 -233.66222 0 1221900 -233.66361 -233.66361 -3.6530482 1.4089233 -0.9381235 -11.429944 -233.66361 0 1222000 -233.66364 -233.66364 0.22957923 0.51889182 -0.086468799 0.25631467 -233.66364 0 1222100 -233.66364 -233.66364 0.042995349 0.015746478 -0.018145478 0.13138505 -233.66364 0 1222200 -233.66364 -233.66364 -0.0040042789 0.013028874 0.031101803 -0.056143513 -233.66364 0 1222300 -233.66364 -233.66364 -0.00087044196 -0.00091154345 -0.00068063162 -0.0010191508 -233.66364 0 1222400 -233.66364 -233.66364 1.5490787e-05 1.4321966e-05 1.7598045e-05 1.4552351e-05 -233.66364 0 1222500 -233.66364 -233.66364 -2.724348e-07 -1.8127292e-07 -1.2033201e-07 -5.1569947e-07 -233.66364 0 1222600 -233.66364 -233.66364 -6.9849652e-09 -1.0340957e-08 -8.1221366e-09 -2.4918018e-09 -233.66364 0 1222700 -233.66364 -233.66364 -1.3613109e-09 8.828214e-10 -1.5334272e-09 -3.4333268e-09 -233.66364 0 1222715 -233.66364 -233.66364 4.939816e-10 4.9329384e-11 7.2911266e-10 7.0350276e-10 -233.66364 0 Loop time of 12.3624 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.662216513 -233.663641672 -233.663641672 Force two-norm initial, final = 0.69512 2.38007e-12 Force max component initial, final = 0.483339 1.59138e-12 Final line search alpha, max atom move = 1 1.59138e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.087 | 11.087 | 11.087 | 0.0 | 89.69 Neigh | 0.3626 | 0.3626 | 0.3626 | 0.0 | 2.93 Comm | 0.188 | 0.188 | 0.188 | 0.0 | 1.52 Output | 0.016653 | 0.016653 | 0.016653 | 0.0 | 0.13 Modify | 0.022261 | 0.022261 | 0.022261 | 0.0 | 0.18 Other | | 0.6855 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27796 ave 27796 max 27796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27796 Ave neighs/atom = 239.621 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222715 -233.60868 -233.60868 53.329461 -163.59181 107.46311 216.11709 -233.60868 0 1222800 -233.61 -233.61 9.1136271 14.894784 7.0883122 5.3577855 -233.61 0 1222900 -233.61 -233.61 0.31700701 0.65145296 0.074016823 0.22555126 -233.61 0 1223000 -233.61 -233.61 0.021444276 0.22151118 -0.19169013 0.034511779 -233.61 0 1223100 -233.61 -233.61 -0.015703779 0.059911371 -0.0044213651 -0.10260134 -233.61 0 1223200 -233.61 -233.61 0.073936346 0.035958787 0.10303052 0.082819735 -233.61 0 1223300 -233.61 -233.61 0.003860958 -0.0018936705 0.0062878053 0.0071887393 -233.61 0 1223400 -233.61 -233.61 0.0019566568 0.00093016035 0.0033746969 0.001565113 -233.61 0 1223434 -233.61 -233.61 2.2925571e-07 2.6431146e-05 -4.7604132e-05 2.1860754e-05 -233.61 0 Loop time of 9.94411 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.608683124 -233.610001816 -233.610001816 Force two-norm initial, final = 0.646694 4.74637e-07 Force max component initial, final = 0.471793 1.31684e-07 Final line search alpha, max atom move = 1 1.31684e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8722 | 8.8722 | 8.8722 | 0.0 | 89.22 Neigh | 0.24157 | 0.24157 | 0.24157 | 0.0 | 2.43 Comm | 0.1569 | 0.1569 | 0.1569 | 0.0 | 1.58 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0015039 | 0.0015039 | 0.0015039 | 0.0 | 0.02 Other | | 0.6717 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27802 ave 27802 max 27802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27802 Ave neighs/atom = 239.672 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 : 1223434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223434 -233.56199 -233.56199 47.626889 -132.76065 85.81284 189.82848 -233.56199 0 1223500 -233.56297 -233.56297 3.5589941 -5.0765048 7.8605358 7.8929515 -233.56297 0 1223600 -233.56299 -233.56299 -1.4349561 -0.12735919 -2.0535383 -2.1239709 -233.56299 0 1223700 -233.56299 -233.56299 0.71724085 1.925448 0.40582947 -0.17955495 -233.56299 0 1223800 -233.56299 -233.56299 0.063684972 -0.181275 0.13199637 0.24033354 -233.56299 0 1223900 -233.56299 -233.56299 -9.4773926e-05 0.00070022095 -0.0010650756 8.0532858e-05 -233.56299 0 1224000 -233.56299 -233.56299 -5.0140619e-05 0.00044132638 -0.00062411115 3.2362913e-05 -233.56299 0 1224100 -233.56299 -233.56299 -3.6525759e-07 -4.2610667e-07 -4.9044172e-07 -1.7922437e-07 -233.56299 0 1224200 -233.56299 -233.56299 -3.4012515e-09 -2.6535814e-09 -1.3888238e-09 -6.1613492e-09 -233.56299 0 1224205 -233.56299 -233.56299 2.6871358e-09 1.086578e-08 -3.7053596e-08 3.4249223e-08 -233.56299 0 Loop time of 10.7679 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 = -233.561986872 -233.562994135 -233.562994135 Force two-norm initial, final = 0.548525 1.13045e-10 Force max component initial, final = 0.41446 8.09017e-11 Final line search alpha, max atom move = 1 8.09017e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1883 | 9.1883 | 9.1883 | 0.0 | 85.33 Neigh | 0.50649 | 0.50649 | 0.50649 | 0.0 | 4.70 Comm | 0.27588 | 0.27588 | 0.27588 | 0.0 | 2.56 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0015316 | 0.0015316 | 0.0015316 | 0.0 | 0.01 Other | | 0.7953 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27818 ave 27818 max 27818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27818 Ave neighs/atom = 239.81 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224205 -233.52586 -233.52586 34.172392 -101.56739 62.563984 141.52058 -233.52586 0 1224300 -233.52645 -233.52645 -0.62747995 -0.0010466779 -0.64409715 -1.237296 -233.52645 0 1224400 -233.52645 -233.52645 -0.56302938 -0.8532117 -0.34674564 -0.48913081 -233.52645 0 1224500 -233.52645 -233.52645 -1.2292861 -1.2859041 -1.2225786 -1.1793755 -233.52645 0 1224600 -233.52645 -233.52645 -0.094875599 -0.10332354 -0.22334523 0.042041969 -233.52645 0 1224700 -233.52645 -233.52645 -0.038864545 -0.0093519671 -0.019010787 -0.088230881 -233.52645 0 1224800 -233.52645 -233.52645 0.0016176512 0.0053846275 0.00019369724 -0.00072537119 -233.52645 0 1224900 -233.52645 -233.52645 0.00043698631 0.00037976267 0.00034667223 0.00058452404 -233.52645 0 1225000 -233.52645 -233.52645 1.5884281e-06 -4.2844032e-06 -5.0718051e-06 1.4121493e-05 -233.52645 0 1225100 -233.52645 -233.52645 -8.3648206e-10 3.4060443e-09 -4.4820901e-09 -1.4334004e-09 -233.52645 0 1225200 -233.52645 -233.52645 1.0337873e-09 -2.510978e-09 2.6850816e-09 2.9272583e-09 -233.52645 0 1225214 -233.52645 -233.52645 1.3588167e-09 4.4806316e-10 9.7697634e-10 2.6514106e-09 -233.52645 0 Loop time of 13.8454 on 1 procs for 1009 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.525862953 -233.526450258 -233.526450258 Force two-norm initial, final = 0.411471 6.68706e-12 Force max component initial, final = 0.309027 5.78934e-12 Final line search alpha, max atom move = 1 5.78934e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.017 | 12.017 | 12.017 | 0.0 | 86.79 Neigh | 0.26668 | 0.26668 | 0.26668 | 0.0 | 1.93 Comm | 0.56478 | 0.56478 | 0.56478 | 0.0 | 4.08 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.022339 | 0.022339 | 0.022339 | 0.0 | 0.16 Other | | 0.9744 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27826 ave 27826 max 27826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27826 Ave neighs/atom = 239.879 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 : 1225214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225214 -233.50264 -233.50264 23.153708 -63.404024 38.628559 94.23659 -233.50264 0 1225300 -233.50289 -233.50289 0.70769234 0.49922579 0.59015834 1.0336929 -233.50289 0 1225400 -233.50289 -233.50289 -0.0055415352 0.034173381 0.04595496 -0.096752947 -233.50289 0 1225500 -233.50289 -233.50289 -0.017307531 -0.045620028 -0.001816914 -0.0044856512 -233.50289 0 1225600 -233.50289 -233.50289 -0.00065283055 -0.00058979808 -0.00095339801 -0.00041529557 -233.50289 0 1225602 -233.50289 -233.50289 -0.00021664138 0.00037131779 -4.9013507e-05 -0.00097222842 -233.50289 0 Loop time of 5.47114 on 1 procs for 388 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.502638136 -233.502888365 -233.502888365 Force two-norm initial, final = 0.266733 2.46569e-06 Force max component initial, final = 0.205796 2.12309e-06 Final line search alpha, max atom move = 1 2.12309e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7219 | 4.7219 | 4.7219 | 0.0 | 86.30 Neigh | 0.19733 | 0.19733 | 0.19733 | 0.0 | 3.61 Comm | 0.11815 | 0.11815 | 0.11815 | 0.0 | 2.16 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.01 Other | | 0.4328 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27851 ave 27851 max 27851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27851 Ave neighs/atom = 240.095 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 : 1225602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225602 -233.4939 -233.4939 7.7039557 -21.322051 15.517267 28.916651 -233.4939 0 1225700 -233.49393 -233.49393 -0.3147725 0.031098741 -1.1641559 0.18873969 -233.49393 0 1225800 -233.49393 -233.49393 -0.10793396 -0.12090303 -0.18381424 -0.019084617 -233.49393 0 1225900 -233.49393 -233.49393 -0.044303902 -0.11087933 -0.07852379 0.056491416 -233.49393 0 1226000 -233.49393 -233.49393 -0.033619312 -0.025535203 -0.033170766 -0.042151968 -233.49393 0 1226100 -233.49393 -233.49393 0.00032075561 0.00023918087 0.00040198703 0.00032109894 -233.49393 0 1226158 -233.49393 -233.49393 3.285744e-06 4.7735196e-06 7.8184784e-06 -2.7347658e-06 -233.49393 0 Loop time of 7.50227 on 1 procs for 556 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.493896025 -233.493934717 -233.493934717 Force two-norm initial, final = 0.087927 2.75448e-08 Force max component initial, final = 0.0631527 1.70752e-08 Final line search alpha, max atom move = 1 1.70752e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7462 | 6.7462 | 6.7462 | 0.0 | 89.92 Neigh | 0.053695 | 0.053695 | 0.053695 | 0.0 | 0.72 Comm | 0.22675 | 0.22675 | 0.22675 | 0.0 | 3.02 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.00 Modify | 0.02154 | 0.02154 | 0.02154 | 0.0 | 0.29 Other | | 0.4539 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27865 ave 27865 max 27865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27865 Ave neighs/atom = 240.216 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 : 1226158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226158 -233.49995 -233.49995 -0.18959477 24.602582 -6.8283022 -18.343065 -233.49995 0 1226200 -233.49997 -233.49997 -1.1796824 -0.32872101 1.3577646 -4.5680909 -233.49997 0 1226300 -233.49997 -233.49997 -0.011056807 -0.073361694 -0.23624817 0.27643944 -233.49997 0 1226400 -233.49997 -233.49997 -0.020458458 -0.017410803 0.61070032 -0.65466489 -233.49997 0 1226500 -233.49997 -233.49997 -0.001697554 -0.0037670532 0.0017281692 -0.003053778 -233.49997 0 1226600 -233.49997 -233.49997 -5.7074398e-05 -5.7428986e-05 -4.5427255e-05 -6.8366954e-05 -233.49997 0 1226700 -233.49997 -233.49997 3.042735e-09 -1.9684988e-07 1.9253272e-07 1.3445367e-08 -233.49997 0 1226800 -233.49997 -233.49997 4.9357831e-09 5.110783e-09 3.9809867e-09 5.7155795e-09 -233.49997 0 1226832 -233.49997 -233.49997 1.311922e-08 1.281189e-08 4.254227e-08 -1.5996499e-08 -233.49997 0 Loop time of 9.0996 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.499953867 -233.499974648 -233.499974648 Force two-norm initial, final = 0.0701671 1.07154e-10 Force max component initial, final = 0.0537321 9.29135e-11 Final line search alpha, max atom move = 1 9.29135e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1529 | 8.1529 | 8.1529 | 0.0 | 89.60 Neigh | 0.073805 | 0.073805 | 0.073805 | 0.0 | 0.81 Comm | 0.25415 | 0.25415 | 0.25415 | 0.0 | 2.79 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.0013657 | 0.0013657 | 0.0013657 | 0.0 | 0.02 Other | | 0.6171 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27859 ave 27859 max 27859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27859 Ave neighs/atom = 240.164 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 : 1226832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226832 -233.52059 -233.52059 -23.229771 52.384413 -35.754745 -86.318982 -233.52059 0 1226900 -233.52079 -233.52079 1.2563606 2.0298386 3.6241892 -1.8849459 -233.52079 0 1227000 -233.52079 -233.52079 0.53275366 1.9490759 0.28205287 -0.63286775 -233.52079 0 1227100 -233.52079 -233.52079 0.11270177 0.46381196 0.64606535 -0.77177201 -233.52079 0 1227200 -233.52079 -233.52079 -1.2038635 -1.3026633 -1.29955 -1.0093773 -233.52079 0 1227300 -233.52079 -233.52079 6.5981134e-05 -0.00062690488 -0.00038253788 0.0012073862 -233.52079 0 1227354 -233.52079 -233.52079 -7.1891e-06 -9.5594696e-05 -8.4655971e-05 0.00015868337 -233.52079 0 Loop time of 7.36217 on 1 procs for 522 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.520592942 -233.52079181 -233.52079181 Force two-norm initial, final = 0.237928 9.68946e-07 Force max component initial, final = 0.18852 3.46574e-07 Final line search alpha, max atom move = 1 3.46574e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2905 | 6.2905 | 6.2905 | 0.0 | 85.44 Neigh | 0.33815 | 0.33815 | 0.33815 | 0.0 | 4.59 Comm | 0.19238 | 0.19238 | 0.19238 | 0.0 | 2.61 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.01 Other | | 0.54 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27855 ave 27855 max 27855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27855 Ave neighs/atom = 240.129 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 : 1227354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227354 -233.55445 -233.55445 -34.947957 86.199604 -56.668782 -134.37469 -233.55445 0 1227400 -233.55494 -233.55494 -2.2222227 -3.685723 -2.6340332 -0.34691175 -233.55494 0 1227500 -233.55496 -233.55496 -0.42072408 -0.81826216 -0.56855589 0.12464581 -233.55496 0 1227600 -233.55496 -233.55496 -0.036690828 -0.050519665 -0.1316274 0.072074585 -233.55496 0 1227700 -233.55496 -233.55496 0.0086345882 -0.030536413 0.054403277 0.0020369005 -233.55496 0 1227800 -233.55496 -233.55496 7.7182106e-05 -0.0001133454 0.00016657443 0.00017831728 -233.55496 0 1227900 -233.55496 -233.55496 1.582136e-05 -3.3532161e-05 5.2199901e-05 2.879634e-05 -233.55496 0 1228000 -233.55496 -233.55496 6.1577363e-07 -8.9894267e-06 1.5499883e-05 -4.6631351e-06 -233.55496 0 1228100 -233.55496 -233.55496 -4.0557273e-08 4.1449665e-07 2.2710303e-08 -5.5887877e-07 -233.55496 0 1228173 -233.55496 -233.55496 8.5472966e-10 -3.3284804e-09 6.6276235e-09 -7.3495412e-10 -233.55496 0 Loop time of 11.2678 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.554450051 -233.554962046 -233.554962046 Force two-norm initial, final = 0.376527 2.16942e-11 Force max component initial, final = 0.293456 1.44735e-11 Final line search alpha, max atom move = 1 1.44735e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8367 | 9.8367 | 9.8367 | 0.0 | 87.30 Neigh | 0.27613 | 0.27613 | 0.27613 | 0.0 | 2.45 Comm | 0.28498 | 0.28498 | 0.28498 | 0.0 | 2.53 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0017631 | 0.0017631 | 0.0017631 | 0.0 | 0.02 Other | | 0.8678 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27873 ave 27873 max 27873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27873 Ave neighs/atom = 240.284 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 : 1228173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228173 -233.59919 -233.59919 -45.570012 118.58403 -78.665378 -176.62869 -233.59919 0 1228200 -233.6 -233.6 0.3940876 -5.6958204 11.590758 -4.7126743 -233.6 0 1228300 -233.60009 -233.60009 -0.018841518 0.076102836 -0.14432833 0.011700941 -233.60009 0 1228400 -233.60009 -233.60009 -0.18713759 -0.045151771 0.10914264 -0.62540364 -233.60009 0 1228500 -233.60009 -233.60009 -0.26037962 -0.29216613 -0.2425708 -0.24640194 -233.60009 0 1228600 -233.60009 -233.60009 -0.0020867458 8.2918034e-05 -0.002447514 -0.0038956415 -233.60009 0 1228700 -233.60009 -233.60009 -6.4474782e-05 -9.1297583e-05 -0.0001453871 4.3260332e-05 -233.60009 0 1228800 -233.60009 -233.60009 4.8440287e-08 -1.4262865e-06 4.3074675e-08 1.5285327e-06 -233.60009 0 1228900 -233.60009 -233.60009 9.6544148e-09 -1.5848544e-10 -7.4313528e-10 2.9864865e-08 -233.60009 0 1228923 -233.60009 -233.60009 -2.2204015e-09 -4.4041839e-09 3.1730854e-09 -5.4301061e-09 -233.60009 0 Loop time of 10.3678 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 = -233.599193715 -233.600091296 -233.600091296 Force two-norm initial, final = 0.503811 2.09414e-11 Force max component initial, final = 0.385696 1.18583e-11 Final line search alpha, max atom move = 1 1.18583e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9938 | 8.9938 | 8.9938 | 0.0 | 86.75 Neigh | 0.31085 | 0.31085 | 0.31085 | 0.0 | 3.00 Comm | 0.24152 | 0.24152 | 0.24152 | 0.0 | 2.33 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.0015223 | 0.0015223 | 0.0015223 | 0.0 | 0.01 Other | | 0.8198 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27883 ave 27883 max 27883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27883 Ave neighs/atom = 240.371 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 : 1228923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228923 -233.65153 -233.65153 -52.552733 146.22162 -99.098622 -204.78119 -233.65153 0 1229000 -233.65276 -233.65276 8.2369025 11.27429 13.623899 -0.18748181 -233.65276 0 1229100 -233.65277 -233.65277 -0.46891797 -0.7857568 -0.07743747 -0.54355964 -233.65277 0 1229200 -233.65277 -233.65277 -0.12124849 -0.14552749 -0.11813829 -0.10007967 -233.65277 0 1229300 -233.65277 -233.65277 -8.6327173e-05 0.0025087596 0.0037342153 -0.0065019565 -233.65277 0 1229400 -233.65277 -233.65277 -0.00010943829 -0.00022416938 -2.0639077e-06 -0.00010208158 -233.65277 0 1229500 -233.65277 -233.65277 5.255145e-08 8.4056087e-07 -1.0865403e-06 4.0363376e-07 -233.65277 0 1229529 -233.65277 -233.65277 3.0676306e-06 1.1796869e-06 2.0488815e-06 5.9743233e-06 -233.65277 0 Loop time of 8.43522 on 1 procs for 606 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 = -233.65152799 -233.65277132 -233.65277132 Force two-norm initial, final = 0.600154 1.405e-08 Force max component initial, final = 0.447116 1.30454e-08 Final line search alpha, max atom move = 1 1.30454e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3264 | 7.3264 | 7.3264 | 0.0 | 86.85 Neigh | 0.39079 | 0.39079 | 0.39079 | 0.0 | 4.63 Comm | 0.11495 | 0.11495 | 0.11495 | 0.0 | 1.36 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.021652 | 0.021652 | 0.021652 | 0.0 | 0.26 Other | | 0.5813 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27909 ave 27909 max 27909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27909 Ave neighs/atom = 240.595 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 : 1229529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229529 -233.70697 -233.70697 -53.232279 171.67579 -117.26488 -214.10774 -233.70697 0 1229600 -233.7083 -233.7083 -0.90412579 -2.3096336 -5.4331611 5.0304174 -233.7083 0 1229700 -233.70835 -233.70835 -0.10809483 -0.3084342 -0.63477832 0.61892804 -233.70835 0 1229800 -233.70835 -233.70835 -0.019724319 -0.22237455 0.29196184 -0.12876026 -233.70835 0 1229900 -233.70835 -233.70835 6.8300484e-05 -0.0060007637 -0.0075524042 0.013758069 -233.70835 0 1230000 -233.70835 -233.70835 1.2546241e-06 1.5886995e-06 1.0367134e-06 1.1384593e-06 -233.70835 0 1230100 -233.70835 -233.70835 -4.4839469e-08 -1.0564441e-07 -1.4079275e-07 1.1191874e-07 -233.70835 0 1230178 -233.70835 -233.70835 -5.1735607e-09 -1.7179844e-08 1.1132554e-08 -9.4733924e-09 -233.70835 0 Loop time of 9.25127 on 1 procs for 649 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.706966328 -233.708353008 -233.708353008 Force two-norm initial, final = 0.661199 4.98925e-11 Force max component initial, final = 0.467411 3.74887e-11 Final line search alpha, max atom move = 1 3.74887e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0711 | 8.0711 | 8.0711 | 0.0 | 87.24 Neigh | 0.54719 | 0.54719 | 0.54719 | 0.0 | 5.91 Comm | 0.15692 | 0.15692 | 0.15692 | 0.0 | 1.70 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0013347 | 0.0013347 | 0.0013347 | 0.0 | 0.01 Other | | 0.4745 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27912 ave 27912 max 27912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27912 Ave neighs/atom = 240.621 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230178 -233.75923 -233.75923 -51.127869 179.36217 -132.29381 -200.45196 -233.75923 0 1230200 -233.76033 -233.76033 -0.19541596 15.841344 14.299728 -30.727319 -233.76033 0 1230300 -233.76049 -233.76049 1.4884054 5.3049136 1.433627 -2.2733245 -233.76049 0 1230400 -233.76049 -233.76049 0.11191115 -0.54622882 -0.45912137 1.3410836 -233.76049 0 1230500 -233.76049 -233.76049 0.2819114 0.66073405 0.43395415 -0.248954 -233.76049 0 1230600 -233.76049 -233.76049 -0.25861248 -0.40523312 -0.11272899 -0.25787534 -233.76049 0 1230700 -233.76049 -233.76049 0.010330898 0.025506022 0.028603836 -0.023117165 -233.76049 0 1230800 -233.76049 -233.76049 -0.020926795 -0.012524374 -0.079142741 0.02888673 -233.76049 0 1230900 -233.76049 -233.76049 0.0038045493 -0.018409921 0.030285696 -0.00046212699 -233.76049 0 1231000 -233.76049 -233.76049 -2.4046315e-06 2.1136419e-06 7.9101046e-06 -1.7237641e-05 -233.76049 0 1231100 -233.76049 -233.76049 3.3896123e-07 3.5422594e-07 1.1338183e-07 5.4927592e-07 -233.76049 0 1231200 -233.76049 -233.76049 -6.7539255e-10 3.5114767e-09 -1.1867911e-09 -4.3508632e-09 -233.76049 0 1231300 -233.76049 -233.76049 -3.4111857e-09 -1.8438201e-10 -9.7382455e-10 -9.0753504e-09 -233.76049 0 1231400 -233.76049 -233.76049 5.2752164e-10 9.0743565e-10 1.548558e-10 5.2027348e-10 -233.76049 0 1231430 -233.76049 -233.76049 -1.0611878e-10 -2.6186335e-11 1.8952619e-09 -2.1874319e-09 -233.76049 0 Loop time of 17.1282 on 1 procs for 1252 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.75923236 -233.760494215 -233.760494215 Force two-norm initial, final = 0.662856 6.52412e-12 Force max component initial, final = 0.437538 4.77511e-12 Final line search alpha, max atom move = 1 4.77511e-12 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.934 | 14.934 | 14.934 | 0.0 | 87.19 Neigh | 0.42754 | 0.42754 | 0.42754 | 0.0 | 2.50 Comm | 0.41193 | 0.41193 | 0.41193 | 0.0 | 2.40 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.00 Modify | 0.0025094 | 0.0025094 | 0.0025094 | 0.0 | 0.01 Other | | 1.351 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27732 ave 27732 max 27732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27732 Ave neighs/atom = 239.069 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 : 1231430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231430 -233.80075 -233.80075 -39.981025 180.07205 -141.74888 -158.26624 -233.80075 0 1231500 -233.80157 -233.80157 -17.412433 -0.41103443 -26.495019 -25.331247 -233.80157 0 1231600 -233.80159 -233.80159 -0.36523314 0.081538165 0.28541436 -1.4626519 -233.80159 0 1231700 -233.8016 -233.8016 0.47132811 0.42723808 0.26126514 0.7254811 -233.8016 0 1231800 -233.8016 -233.8016 -0.054583197 -0.29748685 -0.036979557 0.17071682 -233.8016 0 1231900 -233.8016 -233.8016 0.069158822 0.064626067 0.068156128 0.074694271 -233.8016 0 1232000 -233.8016 -233.8016 -0.018804476 -0.010608889 -0.017398669 -0.02840587 -233.8016 0 1232100 -233.8016 -233.8016 0.027319636 0.031183223 0.0045424181 0.046233267 -233.8016 0 1232121 -233.8016 -233.8016 -0.032408349 -0.035390828 -0.035370808 -0.026463411 -233.8016 0 Loop time of 9.70838 on 1 procs for 691 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.80075085 -233.801595655 -233.801595655 Force two-norm initial, final = 0.613699 0.000124478 Force max component initial, final = 0.393002 7.72071e-05 Final line search alpha, max atom move = 1 7.72071e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4318 | 8.4318 | 8.4318 | 0.0 | 86.85 Neigh | 0.37059 | 0.37059 | 0.37059 | 0.0 | 3.82 Comm | 0.21915 | 0.21915 | 0.21915 | 0.0 | 2.26 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.01 Other | | 0.6851 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27739 ave 27739 max 27739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27739 Ave neighs/atom = 239.129 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 : 1232121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232121 -233.82337 -233.82337 -17.797887 170.61461 -148.59065 -75.417616 -233.82337 0 1232200 -233.82369 -233.82369 0.27981921 -0.40446113 -1.1511204 2.3950392 -233.82369 0 1232300 -233.8237 -233.8237 0.63965866 0.52470507 1.0762253 0.31804561 -233.8237 0 1232400 -233.8237 -233.8237 -0.049555959 -0.12421272 0.0038558285 -0.028310988 -233.8237 0 1232429 -233.8237 -233.8237 0.01255195 -0.029744584 0.016654208 0.050746225 -233.8237 0 Loop time of 4.33124 on 1 procs for 308 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 = -233.823373556 -233.823699671 -233.823699671 Force two-norm initial, final = 0.5226 0.000136957 Force max component initial, final = 0.372324 0.000110746 Final line search alpha, max atom move = 1 0.000110746 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7361 | 3.7361 | 3.7361 | 0.0 | 86.26 Neigh | 0.21151 | 0.21151 | 0.21151 | 0.0 | 4.88 Comm | 0.040088 | 0.040088 | 0.040088 | 0.0 | 0.93 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.01 Other | | 0.3428 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27737 ave 27737 max 27737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27737 Ave neighs/atom = 239.112 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 : 1232429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232429 -233.81984 -233.81984 4.325294 142.88691 -143.12204 13.211018 -233.81984 0 1232500 -233.81995 -233.81995 -0.50110632 -0.47087244 0.022741927 -1.0551885 -233.81995 0 1232600 -233.81995 -233.81995 0.14958931 0.59495064 -0.27627386 0.13009115 -233.81995 0 1232700 -233.81995 -233.81995 -0.44933507 -0.18579108 -0.73288101 -0.42933311 -233.81995 0 1232800 -233.81995 -233.81995 -0.66368593 -0.39152493 -0.57169997 -1.0278329 -233.81995 0 1232900 -233.81995 -233.81995 0.10462639 0.61435415 -0.21544382 -0.085031145 -233.81995 0 1233000 -233.81995 -233.81995 0.011303939 0.01707663 0.019152286 -0.0023170995 -233.81995 0 1233100 -233.81995 -233.81995 0.01287098 0.0040896994 -0.0057235018 0.040246743 -233.81995 0 1233200 -233.81995 -233.81995 -2.6616877e-05 0.00040370517 -0.00014825305 -0.00033530275 -233.81995 0 1233300 -233.81995 -233.81995 -3.8030685e-08 -5.308606e-08 -3.9290657e-08 -2.1715338e-08 -233.81995 0 1233368 -233.81995 -233.81995 -3.1102579e-09 -4.942546e-09 -3.1024107e-09 -1.285817e-09 -233.81995 0 Loop time of 12.5932 on 1 procs for 939 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.819841687 -233.819954213 -233.819954213 Force two-norm initial, final = 0.442637 1.57068e-11 Force max component initial, final = 0.312313 1.07827e-11 Final line search alpha, max atom move = 1 1.07827e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.414 | 11.414 | 11.414 | 0.0 | 90.63 Neigh | 0.094504 | 0.094504 | 0.094504 | 0.0 | 0.75 Comm | 0.29312 | 0.29312 | 0.29312 | 0.0 | 2.33 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.0019128 | 0.0019128 | 0.0019128 | 0.0 | 0.02 Other | | 0.7895 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27715 ave 27715 max 27715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27715 Ave neighs/atom = 238.922 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 : 1233368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233368 -233.78541 -233.78541 37.320787 105.48626 -131.38447 137.86058 -233.78541 0 1233400 -233.78594 -233.78594 1.2953326 -1.8357592 2.3138506 3.4079065 -233.78594 0 1233500 -233.786 -233.786 -3.7700085 -14.66891 -0.90491333 4.263798 -233.786 0 1233600 -233.786 -233.786 0.24722714 -0.090383061 0.3285313 0.5035332 -233.786 0 1233700 -233.786 -233.786 0.19803982 0.037396723 0.076802695 0.47992003 -233.786 0 1233800 -233.786 -233.786 0.018450358 0.079099361 0.0085973377 -0.032345626 -233.786 0 1233900 -233.786 -233.786 0.00020153952 0.0013746328 -0.0010253167 0.00025530251 -233.786 0 1234000 -233.786 -233.786 5.5604213e-07 6.4361717e-07 -4.6899942e-09 1.0291992e-06 -233.786 0 1234100 -233.786 -233.786 -7.2101469e-09 -9.5529737e-08 2.5629878e-07 -1.8239948e-07 -233.786 0 1234133 -233.786 -233.786 9.068581e-09 -1.7916103e-08 -2.8811768e-08 7.3933614e-08 -233.786 0 Loop time of 10.7479 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.785408616 -233.785999835 -233.785999835 Force two-norm initial, final = 0.480729 1.81471e-10 Force max component initial, final = 0.300834 1.61325e-10 Final line search alpha, max atom move = 1 1.61325e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2637 | 9.2637 | 9.2637 | 0.0 | 86.19 Neigh | 0.41364 | 0.41364 | 0.41364 | 0.0 | 3.85 Comm | 0.26477 | 0.26477 | 0.26477 | 0.0 | 2.46 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0016432 | 0.0016432 | 0.0016432 | 0.0 | 0.02 Other | | 0.8039 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27721 ave 27721 max 27721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27721 Ave neighs/atom = 238.974 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234133 -233.71981 -233.71981 63.531974 55.191191 -116.14883 251.55356 -233.71981 0 1234200 -233.72163 -233.72163 0.069170084 -4.1034253 3.0565104 1.2544251 -233.72163 0 1234300 -233.72167 -233.72167 0.1681837 0.27679672 0.080433654 0.14732074 -233.72167 0 1234400 -233.72167 -233.72167 0.19595328 0.12333408 0.10791198 0.35661379 -233.72167 0 1234500 -233.72167 -233.72167 0.0032806487 -0.57422107 0.73686917 -0.15280615 -233.72167 0 1234600 -233.72167 -233.72167 -0.0039235113 -0.025794261 0.001826541 0.012197186 -233.72167 0 1234700 -233.72167 -233.72167 -2.8405772e-05 -1.2357468e-05 -4.8183075e-05 -2.4676773e-05 -233.72167 0 1234800 -233.72167 -233.72167 -2.0719689e-07 -1.9407401e-07 -6.6037767e-09 -4.2091288e-07 -233.72167 0 1234900 -233.72167 -233.72167 2.5758574e-09 3.5439341e-09 -9.3180839e-09 1.3501722e-08 -233.72167 0 1234981 -233.72167 -233.72167 1.0574186e-09 8.8551934e-10 1.1102582e-09 1.1764782e-09 -233.72167 0 Loop time of 11.6337 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.719807782 -233.721669634 -233.721669634 Force two-norm initial, final = 0.631845 5.05612e-12 Force max component initial, final = 0.54898 2.56718e-12 Final line search alpha, max atom move = 1 2.56718e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.021 | 10.021 | 10.021 | 0.0 | 86.14 Neigh | 0.37233 | 0.37233 | 0.37233 | 0.0 | 3.20 Comm | 0.36926 | 0.36926 | 0.36926 | 0.0 | 3.17 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.018098 | 0.018098 | 0.018098 | 0.0 | 0.16 Other | | 0.8522 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27703 ave 27703 max 27703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27703 Ave neighs/atom = 238.819 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 : 1234981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234981 -233.62711 -233.62711 94.663053 6.5617656 -95.134557 372.56195 -233.62711 0 1235000 -233.6303 -233.6303 -3.8352406 -75.454404 39.632975 24.315707 -233.6303 0 1235100 -233.63085 -233.63085 -12.867259 -15.204699 -19.016859 -4.3802209 -233.63085 0 1235200 -233.63086 -233.63086 0.42995195 0.68302217 0.39588813 0.21094555 -233.63086 0 1235300 -233.63086 -233.63086 0.54365393 0.16804419 0.68387486 0.77904275 -233.63086 0 1235400 -233.63086 -233.63086 -0.012454183 -0.0092448907 0.0030033806 -0.031121038 -233.63086 0 1235500 -233.63086 -233.63086 -0.0069736234 -0.0082732565 -0.020043694 0.0073960801 -233.63086 0 1235600 -233.63086 -233.63086 -0.0076045667 -0.010119999 -0.010934159 -0.0017595426 -233.63086 0 1235689 -233.63086 -233.63086 1.7010511e-05 -3.838268e-05 -0.00034974662 0.00043916083 -233.63086 0 Loop time of 9.96767 on 1 procs for 708 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.627106331 -233.630860204 -233.630860204 Force two-norm initial, final = 0.862434 7.02637e-06 Force max component initial, final = 0.81319 1.1789e-06 Final line search alpha, max atom move = 1 1.1789e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5403 | 8.5403 | 8.5403 | 0.0 | 85.68 Neigh | 0.4774 | 0.4774 | 0.4774 | 0.0 | 4.79 Comm | 0.27373 | 0.27373 | 0.27373 | 0.0 | 2.75 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.017765 | 0.017765 | 0.017765 | 0.0 | 0.18 Other | | 0.6582 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27688 ave 27688 max 27688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27688 Ave neighs/atom = 238.69 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 : 1235689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235689 -233.51494 -233.51494 116.8017 -39.472076 -74.471984 464.34915 -233.51494 0 1235700 -233.51933 -233.51933 50.345466 62.990457 52.902951 35.142989 -233.51933 0 1235800 -233.52045 -233.52045 -0.36141507 -0.78918796 -0.78198907 0.48693182 -233.52045 0 1235900 -233.52054 -233.52054 -0.21068937 -1.7099086 -0.080637443 1.1584779 -233.52054 0 1236000 -233.52054 -233.52054 -0.45040735 -0.77091881 0.032922349 -0.61322558 -233.52054 0 1236100 -233.52054 -233.52054 -0.0049122196 -0.017148111 0.024092228 -0.021680775 -233.52054 0 1236200 -233.52054 -233.52054 -0.0026742709 0.0017338538 -0.0017387236 -0.0080179429 -233.52054 0 1236300 -233.52054 -233.52054 -0.0016977482 -0.0017521146 -0.00098570691 -0.0023554231 -233.52054 0 1236400 -233.52054 -233.52054 -5.1076401e-08 2.9053843e-07 -5.6484232e-08 -3.872834e-07 -233.52054 0 1236500 -233.52054 -233.52054 -9.9166028e-08 -1.0341328e-07 -1.4201556e-07 -5.2069243e-08 -233.52054 0 1236506 -233.52054 -233.52054 -2.7324363e-08 -6.609065e-09 -3.4156765e-08 -4.1207258e-08 -233.52054 0 Loop time of 11.3407 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 = -233.51494331 -233.520542792 -233.520542792 Force two-norm initial, final = 1.0588 1.21064e-10 Force max component initial, final = 1.01377 8.99475e-11 Final line search alpha, max atom move = 1 8.99475e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8872 | 9.8872 | 9.8872 | 0.0 | 87.18 Neigh | 0.36272 | 0.36272 | 0.36272 | 0.0 | 3.20 Comm | 0.24598 | 0.24598 | 0.24598 | 0.0 | 2.17 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.021999 | 0.021999 | 0.021999 | 0.0 | 0.19 Other | | 0.8225 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 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 : 1236506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236506 -233.39208 -233.39208 129.80136 -78.712166 -54.687867 522.8041 -233.39208 0 1236600 -233.39887 -233.39887 -6.7167461 -18.000953 20.915138 -23.064424 -233.39887 0 1236700 -233.39895 -233.39895 0.54770837 1.0077867 -0.54012613 1.1754646 -233.39895 0 1236800 -233.39896 -233.39896 0.072016723 0.046122288 0.22139242 -0.051464541 -233.39896 0 1236900 -233.39896 -233.39896 0.062155031 -0.11995978 0.00056386374 0.305861 -233.39896 0 1237000 -233.39896 -233.39896 1.4362622e-05 1.2437998e-05 5.4478253e-05 -2.3828385e-05 -233.39896 0 1237100 -233.39896 -233.39896 3.354076e-05 2.6457618e-05 -0.00016408825 0.00023825291 -233.39896 0 1237200 -233.39896 -233.39896 1.4227037e-06 2.6101136e-06 5.0677431e-07 1.1512231e-06 -233.39896 0 1237300 -233.39896 -233.39896 1.6803323e-08 -1.1496085e-08 4.1209911e-08 2.0696143e-08 -233.39896 0 1237400 -233.39896 -233.39896 -1.2151578e-09 -3.3260339e-09 2.5924818e-09 -2.9119213e-09 -233.39896 0 1237441 -233.39896 -233.39896 3.1931112e-10 -8.6714957e-11 1.0902555e-09 -4.5607175e-11 -233.39896 0 Loop time of 13.2543 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 = -233.392078462 -233.398958122 -233.398958122 Force two-norm initial, final = 1.19219 2.9552e-12 Force max component initial, final = 1.14173 2.38178e-12 Final line search alpha, max atom move = 1 2.38178e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.427 | 11.427 | 11.427 | 0.0 | 86.21 Neigh | 0.71262 | 0.71262 | 0.71262 | 0.0 | 5.38 Comm | 0.27336 | 0.27336 | 0.27336 | 0.0 | 2.06 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.063133 | 0.063133 | 0.063133 | 0.0 | 0.48 Other | | 0.7779 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27693 ave 27693 max 27693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27693 Ave neighs/atom = 238.733 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 : 1237441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237441 -233.2668 -233.2668 134.12956 -106.53496 -39.764917 548.68855 -233.2668 0 1237500 -233.27388 -233.27388 -6.5069862 -15.772266 -4.4198003 0.67110738 -233.27388 0 1237600 -233.27414 -233.27414 -1.3499384 -3.3496518 -1.0413516 0.34118809 -233.27414 0 1237700 -233.27414 -233.27414 -0.045933015 1.0613876 0.75865663 -1.9578433 -233.27414 0 1237800 -233.27414 -233.27414 0.0092961288 -0.0073582025 0.037955884 -0.0027092948 -233.27414 0 1237900 -233.27414 -233.27414 0.19889032 -0.0030961785 0.3371207 0.26264644 -233.27414 0 1238000 -233.27414 -233.27414 0.0020802615 0.029290465 0.073197437 -0.096247118 -233.27414 0 1238100 -233.27414 -233.27414 0.00023942242 -0.0085232436 0.0045656372 0.0046758736 -233.27414 0 1238198 -233.27414 -233.27414 0.0035243928 0.0059122774 0.0063144439 -0.0016535429 -233.27414 0 Loop time of 10.7515 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.266800917 -233.27414026 -233.27414026 Force two-norm initial, final = 1.2562 2.28425e-05 Force max component initial, final = 1.19868 1.37992e-05 Final line search alpha, max atom move = 1 1.37992e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2548 | 9.2548 | 9.2548 | 0.0 | 86.08 Neigh | 0.61515 | 0.61515 | 0.61515 | 0.0 | 5.72 Comm | 0.18417 | 0.18417 | 0.18417 | 0.0 | 1.71 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.021888 | 0.021888 | 0.021888 | 0.0 | 0.20 Other | | 0.6751 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 Neighbor list builds = 111 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238198 -233.14571 -233.14571 127.51227 -127.4535 -30.43306 540.42336 -233.14571 0 1238200 -233.14621 -233.14621 42.823466 79.283568 74.281941 -25.095111 -233.14621 0 1238300 -233.15267 -233.15267 0.80888574 0.89051788 1.2257203 0.31041906 -233.15267 0 1238400 -233.15269 -233.15269 -1.290298 -2.5502852 1.3682851 -2.6888939 -233.15269 0 1238500 -233.15269 -233.15269 -0.29964936 -0.6330511 -0.46341964 0.19752265 -233.15269 0 1238600 -233.15269 -233.15269 -0.0021608593 -0.0040425604 -0.012513186 0.010073169 -233.15269 0 1238700 -233.15269 -233.15269 0.00028468652 0.00033716048 0.0002467085 0.00027019058 -233.15269 0 1238800 -233.15269 -233.15269 1.0593523e-05 -2.251408e-05 -8.5460086e-06 6.2840657e-05 -233.15269 0 1238900 -233.15269 -233.15269 7.5711906e-08 1.3320188e-07 1.1338365e-07 -1.9449816e-08 -233.15269 0 1239000 -233.15269 -233.15269 -2.9862831e-09 -5.1498426e-09 2.7171784e-09 -6.526185e-09 -233.15269 0 1239100 -233.15269 -233.15269 1.8228525e-09 3.1384578e-09 -1.154938e-10 2.4455933e-09 -233.15269 0 1239148 -233.15269 -233.15269 3.5811224e-10 8.6191714e-10 3.4969933e-10 -1.3727974e-10 -233.15269 0 Loop time of 13.4608 on 1 procs for 950 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.145705484 -233.152693935 -233.152693935 Force two-norm initial, final = 1.24617 3.63354e-12 Force max component initial, final = 1.18106 1.88476e-12 Final line search alpha, max atom move = 1 1.88476e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.424 | 11.424 | 11.424 | 0.0 | 84.87 Neigh | 0.85073 | 0.85073 | 0.85073 | 0.0 | 6.32 Comm | 0.36392 | 0.36392 | 0.36392 | 0.0 | 2.70 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.022286 | 0.022286 | 0.022286 | 0.0 | 0.17 Other | | 0.7991 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 141 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 : 1239148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239148 -233.18236 -233.18236 -29.529441 0.39089601 35.806657 -124.78588 -233.18236 0 1239200 -233.18276 -233.18276 -0.18207279 0.96819367 -0.9394182 -0.57499385 -233.18276 0 1239300 -233.18277 -233.18277 -0.40632997 -0.0065298958 -1.1835873 -0.028872712 -233.18277 0 1239400 -233.18277 -233.18277 0.020814986 0.07002335 -0.43177632 0.42419793 -233.18277 0 1239500 -233.18277 -233.18277 -0.01435906 -0.029721871 -0.024584955 0.011229646 -233.18277 0 1239600 -233.18277 -233.18277 -0.02472626 -0.11619861 -0.010947524 0.052967354 -233.18277 0 1239700 -233.18277 -233.18277 -0.00015272514 -0.00089354964 0.00012442145 0.00031095277 -233.18277 0 1239793 -233.18277 -233.18277 0.00016367498 0.00042099647 -0.0011619802 0.0012320087 -233.18277 0 Loop time of 9.0031 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.1823601 -233.182769686 -233.182769686 Force two-norm initial, final = 0.290966 3.82222e-06 Force max component initial, final = 0.272811 2.69355e-06 Final line search alpha, max atom move = 1 2.69355e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9212 | 7.9212 | 7.9212 | 0.0 | 87.98 Neigh | 0.27331 | 0.27331 | 0.27331 | 0.0 | 3.04 Comm | 0.17832 | 0.17832 | 0.17832 | 0.0 | 1.98 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.01 Other | | 0.6287 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 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 : 1239793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239793 -233.06613 -233.06613 122.20274 -125.72928 -10.918261 503.25577 -233.06613 0 1239800 -233.07013 -233.07013 -19.24269 -33.938345 -8.157112 -15.632613 -233.07013 0 1239900 -233.07207 -233.07207 -3.0307007 6.4881597 -26.229683 10.649421 -233.07207 0 1240000 -233.07209 -233.07209 -1.0631171 -1.6531 0.3302668 -1.866518 -233.07209 0 1240100 -233.07209 -233.07209 0.091136039 -0.05666374 0.23734381 0.092728045 -233.07209 0 1240200 -233.0721 -233.0721 0.038511865 0.0919449 0.058182428 -0.034591732 -233.0721 0 1240300 -233.0721 -233.0721 0.062069311 0.021742495 0.043987135 0.1204783 -233.0721 0 1240400 -233.0721 -233.0721 -0.01561644 -0.031107826 -0.016080343 0.00033884778 -233.0721 0 1240500 -233.0721 -233.0721 -4.8033679e-05 0.0054335044 0.0013936191 -0.0069712245 -233.0721 0 1240600 -233.0721 -233.0721 9.4515636e-07 2.8575576e-06 2.2059989e-06 -2.2280875e-06 -233.0721 0 1240700 -233.0721 -233.0721 -9.2428125e-09 1.1801224e-07 3.2072719e-08 -1.778134e-07 -233.0721 0 1240787 -233.0721 -233.0721 5.1733771e-11 2.3527861e-09 5.0101955e-09 -7.2077803e-09 -233.0721 0 Loop time of 13.7924 on 1 procs for 994 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.06613143 -233.072095296 -233.072095296 Force two-norm initial, final = 1.16207 2.04852e-11 Force max component initial, final = 1.10013 1.57546e-11 Final line search alpha, max atom move = 1 1.57546e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.66 | 11.66 | 11.66 | 0.0 | 84.54 Neigh | 0.59467 | 0.59467 | 0.59467 | 0.0 | 4.31 Comm | 0.38697 | 0.38697 | 0.38697 | 0.0 | 2.81 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.038767 | 0.038767 | 0.038767 | 0.0 | 0.28 Other | | 1.112 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27800 ave 27800 max 27800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27800 Ave neighs/atom = 239.655 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240787 -232.96787 -232.96787 111.27189 -119.26973 -4.583925 457.66932 -232.96787 0 1240800 -232.97172 -232.97172 32.916964 70.418499 -1.5913334 29.923725 -232.97172 0 1240900 -232.97267 -232.97267 2.2460127 0.63629061 1.1717694 4.929978 -232.97267 0 1241000 -232.97272 -232.97272 -0.18656285 -0.15041126 1.1317152 -1.5409925 -232.97272 0 1241100 -232.97272 -232.97272 0.400459 -0.72784754 -0.27333296 2.2025575 -232.97272 0 1241200 -232.97272 -232.97272 -0.12232792 -0.31910728 0.074101943 -0.12197842 -232.97272 0 1241300 -232.97272 -232.97272 0.17975884 0.13534125 0.15923899 0.24469628 -232.97272 0 1241400 -232.97272 -232.97272 -0.024977884 -0.037634688 -0.11424214 0.076943177 -232.97272 0 1241500 -232.97272 -232.97272 -0.073988048 0.066879861 -0.20077066 -0.08807335 -232.97272 0 1241600 -232.97272 -232.97272 -0.011085558 -0.013282166 -0.041120154 0.021145645 -232.97272 0 1241700 -232.97272 -232.97272 0.00030291017 0.00074373557 0.00032886622 -0.00016387129 -232.97272 0 1241800 -232.97272 -232.97272 4.6783026e-05 2.7551427e-05 5.4196596e-05 5.8601055e-05 -232.97272 0 1241832 -232.97272 -232.97272 2.0479712e-07 2.2095355e-06 -5.5902758e-06 3.9951317e-06 -232.97272 0 Loop time of 14.7775 on 1 procs for 1045 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.967874477 -232.972720042 -232.972720042 Force two-norm initial, final = 1.05913 1.62222e-08 Force max component initial, final = 1.00085 1.22282e-08 Final line search alpha, max atom move = 1 1.22282e-08 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.858 | 12.858 | 12.858 | 0.0 | 87.01 Neigh | 0.80606 | 0.80606 | 0.80606 | 0.0 | 5.45 Comm | 0.16562 | 0.16562 | 0.16562 | 0.0 | 1.12 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.00 Modify | 0.0021062 | 0.0021062 | 0.0021062 | 0.0 | 0.01 Other | | 0.9454 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27647 ave 27647 max 27647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27647 Ave neighs/atom = 238.336 Neighbor list builds = 145 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 : 1241832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241832 -232.88345 -232.88345 96.471096 -107.12443 -1.4483509 397.98607 -232.88345 0 1241900 -232.88696 -232.88696 -1.9673831 6.8988087 -13.423446 0.62248801 -232.88696 0 1242000 -232.88708 -232.88708 -0.26720746 -0.018565593 0.45341908 -1.2364759 -232.88708 0 1242100 -232.88708 -232.88708 0.1398307 -0.58173828 1.3039135 -0.3026831 -232.88708 0 1242200 -232.88708 -232.88708 -0.0048456822 -0.0070459501 0.0011473972 -0.0086384937 -232.88708 0 1242300 -232.88708 -232.88708 -0.18120847 -0.29475172 -0.20014874 -0.048724935 -232.88708 0 1242336 -232.88708 -232.88708 -0.018568849 -0.042242746 -0.015070707 0.0016069075 -232.88708 0 Loop time of 7.30016 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.883449826 -232.887080145 -232.887080145 Force two-norm initial, final = 0.922753 0.000116905 Force max component initial, final = 0.870621 9.24488e-05 Final line search alpha, max atom move = 1 9.24488e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0405 | 6.0405 | 6.0405 | 0.0 | 82.75 Neigh | 0.63786 | 0.63786 | 0.63786 | 0.0 | 8.74 Comm | 0.18965 | 0.18965 | 0.18965 | 0.0 | 2.60 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.01 Other | | 0.4309 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27733 ave 27733 max 27733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27733 Ave neighs/atom = 239.078 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 : 1242336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242336 -232.81443 -232.81443 78.542755 -94.092575 0.47040384 329.25044 -232.81443 0 1242400 -232.81684 -232.81684 6.994491 21.068765 -8.9786215 8.8933296 -232.81684 0 1242500 -232.81689 -232.81689 0.72338112 -1.0322467 2.7671589 0.43523124 -232.81689 0 1242600 -232.81689 -232.81689 -0.14885914 -0.34077741 -0.053885628 -0.051914372 -232.81689 0 1242700 -232.81689 -232.81689 0.0049896482 -0.012943472 0.021317986 0.0065944313 -232.81689 0 1242800 -232.81689 -232.81689 0.019645678 0.017662007 0.021730307 0.019544721 -232.81689 0 1242900 -232.81689 -232.81689 -0.00024877507 -0.00069507067 0.00014885956 -0.0002001141 -232.81689 0 1243000 -232.81689 -232.81689 -2.0911378e-06 -4.3552907e-06 -4.2988343e-05 4.107022e-05 -232.81689 0 1243100 -232.81689 -232.81689 -7.0801775e-09 -2.2712235e-09 2.7801627e-09 -2.1749472e-08 -232.81689 0 1243172 -232.81689 -232.81689 -3.0102961e-09 -4.8008613e-09 -3.8496133e-11 -4.1915307e-09 -232.81689 0 Loop time of 11.5759 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.814427475 -232.81689015 -232.81689015 Force two-norm initial, final = 0.766338 2.19241e-11 Force max component initial, final = 0.720472 1.05091e-11 Final line search alpha, max atom move = 1 1.05091e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.138 | 10.138 | 10.138 | 0.0 | 87.58 Neigh | 0.42273 | 0.42273 | 0.42273 | 0.0 | 3.65 Comm | 0.20995 | 0.20995 | 0.20995 | 0.0 | 1.81 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0016668 | 0.0016668 | 0.0016668 | 0.0 | 0.01 Other | | 0.8036 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27688 ave 27688 max 27688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27688 Ave neighs/atom = 238.69 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 : 1243172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243172 -232.76176 -232.76176 64.379669 -70.692331 2.6934408 261.1379 -232.76176 0 1243200 -232.76312 -232.76312 -4.8563536 -12.984155 -2.8420589 1.2571525 -232.76312 0 1243300 -232.76324 -232.76324 1.1023529 4.7568533 -3.3172746 1.8674799 -232.76324 0 1243400 -232.76325 -232.76325 0.40293587 0.30298892 2.1150557 -1.209237 -232.76325 0 1243500 -232.76325 -232.76325 0.21981827 0.83208815 -1.2683918 1.0957584 -232.76325 0 1243600 -232.76325 -232.76325 0.10788793 0.054285643 0.13492596 0.13445218 -232.76325 0 1243700 -232.76325 -232.76325 0.0050469574 -0.034802876 0.027591448 0.0223523 -232.76325 0 1243800 -232.76325 -232.76325 3.80701e-05 8.6911852e-06 3.1026374e-05 7.449274e-05 -232.76325 0 1243900 -232.76325 -232.76325 -1.2012278e-05 1.039825e-05 -4.3836689e-05 -2.5983965e-06 -232.76325 0 1244000 -232.76325 -232.76325 -1.7556134e-09 8.7300458e-10 6.0676389e-09 -1.2207484e-08 -232.76325 0 1244100 -232.76325 -232.76325 1.800509e-09 -9.2710386e-09 1.0756657e-08 3.9159083e-09 -232.76325 0 1244129 -232.76325 -232.76325 -7.426258e-10 -3.1622482e-10 -8.4470054e-10 -1.066952e-09 -232.76325 0 Loop time of 13.5293 on 1 procs for 957 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 = -232.761755609 -232.76325279 -232.76325279 Force two-norm initial, final = 0.604836 3.68542e-12 Force max component initial, final = 0.571569 2.33523e-12 Final line search alpha, max atom move = 1 2.33523e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.542 | 11.542 | 11.542 | 0.0 | 85.31 Neigh | 0.69428 | 0.69428 | 0.69428 | 0.0 | 5.13 Comm | 0.39571 | 0.39571 | 0.39571 | 0.0 | 2.92 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.0019321 | 0.0019321 | 0.0019321 | 0.0 | 0.01 Other | | 0.8945 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27656 ave 27656 max 27656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27656 Ave neighs/atom = 238.414 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244129 -232.72599 -232.72599 40.861394 -52.302668 1.7539147 173.13294 -232.72599 0 1244200 -232.72668 -232.72668 -4.1845945 0.68979504 -7.4089264 -5.8346522 -232.72668 0 1244300 -232.72669 -232.72669 0.89668861 0.45858064 0.35783006 1.8736551 -232.72669 0 1244400 -232.72669 -232.72669 0.13392288 -0.075483858 0.41012466 0.067127826 -232.72669 0 1244500 -232.72669 -232.72669 0.040792186 0.10450612 0.05232834 -0.034457902 -232.72669 0 1244600 -232.72669 -232.72669 0.0031291919 -0.029267094 0.08549962 -0.046844951 -232.72669 0 1244660 -232.72669 -232.72669 -0.0028284748 -0.0023982555 0.0016990408 -0.0077862098 -232.72669 0 Loop time of 7.35066 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 = -232.725992791 -232.726688127 -232.726688127 Force two-norm initial, final = 0.404663 2.97715e-05 Force max component initial, final = 0.379027 1.70454e-05 Final line search alpha, max atom move = 1 1.70454e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3394 | 6.3394 | 6.3394 | 0.0 | 86.24 Neigh | 0.31911 | 0.31911 | 0.31911 | 0.0 | 4.34 Comm | 0.16691 | 0.16691 | 0.16691 | 0.0 | 2.27 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.01 Other | | 0.5239 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27644 ave 27644 max 27644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27644 Ave neighs/atom = 238.31 Neighbor list builds = 49 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 : 1244660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244660 -232.70724 -232.70724 24.013041 -26.181006 4.2356893 93.98444 -232.70724 0 1244700 -232.70744 -232.70744 -4.9652838 -6.2048969 4.9312745 -13.622229 -232.70744 0 1244800 -232.70745 -232.70745 0.002259864 0.0064595608 -0.0082351458 0.0085551769 -232.70745 0 1244900 -232.70745 -232.70745 0.002215653 0.057804222 -0.076359561 0.025202298 -232.70745 0 1245000 -232.70745 -232.70745 0.019139946 -0.11580883 0.063388523 0.10984014 -232.70745 0 1245100 -232.70745 -232.70745 0.00018686669 0.0015020509 -0.00041250792 -0.00052894292 -232.70745 0 1245200 -232.70745 -232.70745 0.00083570055 0.0017099082 0.00057698264 0.00022021079 -232.70745 0 1245300 -232.70745 -232.70745 6.6568876e-07 1.1845296e-06 -2.0907978e-06 2.9033345e-06 -232.70745 0 1245330 -232.70745 -232.70745 2.6766973e-06 1.0688889e-06 3.3734055e-06 3.5877975e-06 -232.70745 0 Loop time of 9.17573 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.707244663 -232.707450941 -232.707450941 Force two-norm initial, final = 0.218558 1.1072e-08 Force max component initial, final = 0.205782 7.85554e-09 Final line search alpha, max atom move = 1 7.85554e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1282 | 8.1282 | 8.1282 | 0.0 | 88.58 Neigh | 0.27358 | 0.27358 | 0.27358 | 0.0 | 2.98 Comm | 0.23904 | 0.23904 | 0.23904 | 0.0 | 2.61 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.021673 | 0.021673 | 0.021673 | 0.0 | 0.24 Other | | 0.513 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27646 ave 27646 max 27646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27646 Ave neighs/atom = 238.328 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 : 1245330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245330 -232.70566 -232.70566 3.7158065 0.82107857 0.2254299 10.100911 -232.70566 0 1245400 -232.70567 -232.70567 -0.38228716 -0.90443012 -0.094337239 -0.14809413 -232.70567 0 1245500 -232.70567 -232.70567 -0.40528333 -0.20134584 -0.51845111 -0.49605303 -232.70567 0 1245600 -232.70567 -232.70567 -0.1265627 -0.39057702 -0.07088394 0.081772852 -232.70567 0 1245700 -232.70567 -232.70567 0.051484556 0.085506306 0.00047993792 0.068467424 -232.70567 0 1245800 -232.70567 -232.70567 -3.2764394e-05 -0.00076967085 -0.00019004561 0.00086142327 -232.70567 0 1245900 -232.70567 -232.70567 -6.1324713e-06 1.1533019e-05 -2.0734451e-05 -9.195981e-06 -232.70567 0 1246000 -232.70567 -232.70567 -1.9589841e-08 -1.9325341e-07 -4.3120793e-08 1.7760468e-07 -232.70567 0 1246100 -232.70567 -232.70567 7.814383e-10 1.986495e-09 -3.6461417e-10 7.2243405e-10 -232.70567 0 1246111 -232.70567 -232.70567 -1.8829273e-08 5.3254833e-09 -3.9058271e-08 -2.275503e-08 -232.70567 0 Loop time of 10.4551 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 = -232.705661346 -232.705673819 -232.705673819 Force two-norm initial, final = 0.024925 1.01152e-10 Force max component initial, final = 0.022118 8.55269e-11 Final line search alpha, max atom move = 1 8.55269e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5059 | 9.5059 | 9.5059 | 0.0 | 90.92 Neigh | 0.047985 | 0.047985 | 0.047985 | 0.0 | 0.46 Comm | 0.19758 | 0.19758 | 0.19758 | 0.0 | 1.89 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0015795 | 0.0015795 | 0.0015795 | 0.0 | 0.02 Other | | 0.7017 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27653 ave 27653 max 27653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27653 Ave neighs/atom = 238.388 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 : 1246111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246111 -232.72125 -232.72125 -15.485638 24.993121 -1.2122151 -70.237818 -232.72125 0 1246200 -232.72138 -232.72138 0.23795562 -0.092648977 -0.061543846 0.8680597 -232.72138 0 1246300 -232.72138 -232.72138 -0.068704102 -0.12450182 0.52242181 -0.6040323 -232.72138 0 1246400 -232.72138 -232.72138 0.55728498 0.8054942 0.43391162 0.43244911 -232.72138 0 1246500 -232.72138 -232.72138 0.0074103991 -0.029703161 0.06846667 -0.016532311 -232.72138 0 1246600 -232.72138 -232.72138 0.023418221 0.026240164 0.048065905 -0.0040514066 -232.72138 0 1246700 -232.72138 -232.72138 0.00015213967 -0.00071367845 -0.0052571039 0.0064272014 -232.72138 0 1246800 -232.72138 -232.72138 -0.0034070306 0.0072256926 -0.019171371 0.0017245866 -232.72138 0 1246900 -232.72138 -232.72138 -2.630097e-06 0.00017960921 -0.00017389486 -1.3604634e-05 -232.72138 0 1247000 -232.72138 -232.72138 1.2983603e-09 -8.2598127e-08 1.0801001e-07 -2.1516806e-08 -232.72138 0 1247084 -232.72138 -232.72138 -1.1113353e-08 1.4559231e-08 -1.8808057e-09 -4.6018485e-08 -232.72138 0 Loop time of 13.1907 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.721249029 -232.721381011 -232.721381011 Force two-norm initial, final = 0.167242 1.06417e-10 Force max component initial, final = 0.153802 1.00769e-10 Final line search alpha, max atom move = 1 1.00769e-10 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.842 | 11.842 | 11.842 | 0.0 | 89.78 Neigh | 0.14219 | 0.14219 | 0.14219 | 0.0 | 1.08 Comm | 0.17299 | 0.17299 | 0.17299 | 0.0 | 1.31 Output | 0.020776 | 0.020776 | 0.020776 | 0.0 | 0.16 Modify | 0.022446 | 0.022446 | 0.022446 | 0.0 | 0.17 Other | | 0.9899 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 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 : 1247084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247084 -232.75384 -232.75384 -37.504225 44.493667 -2.9738285 -154.03251 -232.75384 0 1247100 -232.7543 -232.7543 11.007916 32.816558 -4.9621153 5.1693064 -232.7543 0 1247200 -232.75439 -232.75439 -1.2124589 -0.25533823 -0.47258618 -2.9094523 -232.75439 0 1247300 -232.7544 -232.7544 -0.047606874 -0.18773789 0.014655065 0.030262201 -232.7544 0 1247400 -232.7544 -232.7544 -0.0032799295 0.0071007266 -0.0057949675 -0.011145548 -232.7544 0 1247500 -232.7544 -232.7544 -0.00072412866 -0.00068784815 -0.00075699179 -0.00072754604 -232.7544 0 1247600 -232.7544 -232.7544 -2.0465476e-08 -7.6679777e-08 1.0327179e-07 -8.7988445e-08 -232.7544 0 1247673 -232.7544 -232.7544 2.1429752e-09 2.0103071e-09 1.6241129e-09 2.7945056e-09 -232.7544 0 Loop time of 8.31539 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.753839671 -232.75439736 -232.75439736 Force two-norm initial, final = 0.358715 1.10881e-11 Force max component initial, final = 0.337271 6.11899e-12 Final line search alpha, max atom move = 1 6.11899e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1923 | 7.1923 | 7.1923 | 0.0 | 86.49 Neigh | 0.40763 | 0.40763 | 0.40763 | 0.0 | 4.90 Comm | 0.16779 | 0.16779 | 0.16779 | 0.0 | 2.02 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.01 Other | | 0.5463 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 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 : 1247673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247673 -232.8033 -232.8033 -55.493741 63.827132 -1.8087707 -228.49959 -232.8033 0 1247700 -232.80443 -232.80443 0.35332387 -3.06711 5.5889516 -1.46187 -232.80443 0 1247800 -232.80455 -232.80455 0.00051771485 0.351381 -1.9125478 1.56272 -232.80455 0 1247900 -232.80455 -232.80455 -0.12571243 0.11243269 -0.73973425 0.25016427 -232.80455 0 1248000 -232.80455 -232.80455 0.006633877 0.56904444 -0.81944469 0.27030188 -232.80455 0 1248100 -232.80455 -232.80455 0.051120734 0.085949734 -0.06276646 0.13017893 -232.80455 0 1248200 -232.80455 -232.80455 -0.02469839 0.013209099 0.019304184 -0.10660845 -232.80455 0 1248300 -232.80455 -232.80455 0.0035424871 -0.0024256714 -0.0025656436 0.015618776 -232.80455 0 1248369 -232.80455 -232.80455 0.0016507138 -0.0013226909 0.00045860607 0.0058162262 -232.80455 0 Loop time of 9.89444 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.803300475 -232.804547337 -232.804547337 Force two-norm initial, final = 0.530789 2.10779e-05 Force max component initial, final = 0.500262 1.2734e-05 Final line search alpha, max atom move = 1 1.2734e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2849 | 8.2849 | 8.2849 | 0.0 | 83.73 Neigh | 0.56786 | 0.56786 | 0.56786 | 0.0 | 5.74 Comm | 0.30605 | 0.30605 | 0.30605 | 0.0 | 3.09 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 0.01 Other | | 0.7339 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248369 -232.86917 -232.86917 -73.304417 83.37477 -1.1672757 -302.12075 -232.86917 0 1248400 -232.87114 -232.87114 -3.5709845 20.325137 8.8690392 -39.90713 -232.87114 0 1248500 -232.87134 -232.87134 0.25678648 0.8776087 1.3576398 -1.464889 -232.87134 0 1248600 -232.87134 -232.87134 1.0854087 0.54032368 0.84753978 1.8683627 -232.87134 0 1248700 -232.87135 -232.87135 1.0172949 1.42605 1.5615389 0.064295838 -232.87135 0 1248800 -232.87135 -232.87135 0.10155299 -0.0063220518 0.19060151 0.12037951 -232.87135 0 1248900 -232.87135 -232.87135 -0.0029533684 -0.0038953169 -0.0042968258 -0.00066796261 -232.87135 0 1248941 -232.87135 -232.87135 -0.014663393 0.024005687 -0.0086639025 -0.059331964 -232.87135 0 Loop time of 8.56539 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 = -232.869172176 -232.871347577 -232.871347577 Force two-norm initial, final = 0.700917 0.000142037 Force max component initial, final = 0.66132 0.000129879 Final line search alpha, max atom move = 1 0.000129879 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0043 | 7.0043 | 7.0043 | 0.0 | 81.77 Neigh | 0.70383 | 0.70383 | 0.70383 | 0.0 | 8.22 Comm | 0.24226 | 0.24226 | 0.24226 | 0.0 | 2.83 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.021489 | 0.021489 | 0.021489 | 0.0 | 0.25 Other | | 0.5933 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27716 ave 27716 max 27716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27716 Ave neighs/atom = 238.931 Neighbor list builds = 148 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248941 -232.95073 -232.95073 -91.529731 93.880934 -2.0673441 -366.40278 -232.95073 0 1249000 -232.95387 -232.95387 -12.831406 1.2307757 -35.620459 -4.1045347 -232.95387 0 1249100 -232.954 -232.954 -5.2305297 -3.6581338 -6.7125849 -5.3208704 -232.954 0 1249200 -232.95401 -232.95401 -0.20515484 -6.921627 4.1902132 2.1159493 -232.95401 0 1249300 -232.95401 -232.95401 0.16643887 0.17751654 0.041744772 0.2800553 -232.95401 0 1249400 -232.95401 -232.95401 0.0015112873 -0.017791825 0.0014385619 0.020887125 -232.95401 0 1249500 -232.95401 -232.95401 5.7153764e-05 0.0072020606 0.0046351505 -0.01166575 -232.95401 0 1249600 -232.95401 -232.95401 -8.9554876e-06 -0.00011201349 -0.00016286673 0.00024801375 -232.95401 0 1249700 -232.95401 -232.95401 -7.4279013e-08 -7.4428063e-08 -7.3279515e-08 -7.5129462e-08 -232.95401 0 1249732 -232.95401 -232.95401 1.157761e-10 2.400255e-08 -3.0967049e-08 7.3118273e-09 -232.95401 0 Loop time of 11.4446 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.950734797 -232.954009175 -232.954009175 Force two-norm initial, final = 0.846181 1.09532e-10 Force max component initial, final = 0.801832 6.77522e-11 Final line search alpha, max atom move = 1 6.77522e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5288 | 9.5288 | 9.5288 | 0.0 | 83.26 Neigh | 0.77954 | 0.77954 | 0.77954 | 0.0 | 6.81 Comm | 0.23285 | 0.23285 | 0.23285 | 0.0 | 2.03 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.042485 | 0.042485 | 0.042485 | 0.0 | 0.37 Other | | 0.8606 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27629 ave 27629 max 27629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27629 Ave neighs/atom = 238.181 Neighbor list builds = 140 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 : 1249732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249732 -233.04653 -233.04653 -102.366 106.89212 2.4703038 -416.46041 -233.04653 0 1249800 -233.0507 -233.0507 -3.1024853 -19.635128 3.3600757 6.9675969 -233.0507 0 1249900 -233.0509 -233.0509 1.1875865 -2.9744684 0.47181249 6.0654155 -233.0509 0 1250000 -233.05091 -233.05091 0.21524479 0.12732904 0.50896163 0.0094437217 -233.05091 0 1250100 -233.05091 -233.05091 0.00031004237 0.002232237 -0.00045811223 -0.00084399766 -233.05091 0 1250200 -233.05091 -233.05091 0.00022908157 -0.00029724599 -0.00049273294 0.0014772236 -233.05091 0 1250300 -233.05091 -233.05091 1.356336e-05 5.8860551e-05 0.00012211998 -0.00014029045 -233.05091 0 1250400 -233.05091 -233.05091 -8.040589e-07 -1.5138589e-06 -1.2411826e-06 3.428648e-07 -233.05091 0 1250500 -233.05091 -233.05091 2.7768955e-09 -2.0718992e-08 -1.0693409e-07 1.3598376e-07 -233.05091 0 1250597 -233.05091 -233.05091 6.1127097e-09 5.4502185e-09 8.2222801e-09 4.6656304e-09 -233.05091 0 Loop time of 12.4792 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.046525202 -233.050913412 -233.050913412 Force two-norm initial, final = 0.962338 2.78871e-11 Force max component initial, final = 0.911103 1.79834e-11 Final line search alpha, max atom move = 1 1.79834e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.602 | 10.602 | 10.602 | 0.0 | 84.96 Neigh | 0.85101 | 0.85101 | 0.85101 | 0.0 | 6.82 Comm | 0.34792 | 0.34792 | 0.34792 | 0.0 | 2.79 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.022135 | 0.022135 | 0.022135 | 0.0 | 0.18 Other | | 0.6554 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27651 ave 27651 max 27651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27651 Ave neighs/atom = 238.371 Neighbor list builds = 144 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 : 1250597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250597 -233.15429 -233.15429 -106.12455 116.93553 10.956312 -446.2655 -233.15429 0 1250600 -233.1553 -233.1553 -12.516498 -458.63134 170.67367 250.40818 -233.1553 0 1250700 -233.15955 -233.15955 7.9779644 4.3474803 18.991837 0.59457597 -233.15955 0 1250800 -233.15959 -233.15959 0.027822747 -0.072233764 -0.079451072 0.23515308 -233.15959 0 1250900 -233.15959 -233.15959 -0.013373645 0.050600229 -0.021904414 -0.06881675 -233.15959 0 1251000 -233.15959 -233.15959 0.00058869218 0.0090437534 0.019784414 -0.027062091 -233.15959 0 1251100 -233.15959 -233.15959 5.1124676e-06 -2.599733e-05 5.3234461e-05 -1.1899728e-05 -233.15959 0 1251200 -233.15959 -233.15959 2.1594248e-07 3.8508313e-08 3.2363353e-07 2.856856e-07 -233.15959 0 1251300 -233.15959 -233.15959 1.183805e-08 3.4053935e-08 2.1353212e-08 -1.9892998e-08 -233.15959 0 1251316 -233.15959 -233.15959 -4.0631902e-09 4.5486442e-10 -6.2751936e-09 -6.3692415e-09 -233.15959 0 Loop time of 10.3576 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.154288774 -233.159587326 -233.159587326 Force two-norm initial, final = 1.03387 2.02755e-11 Force max component initial, final = 0.975977 1.3931e-11 Final line search alpha, max atom move = 1 1.3931e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8078 | 8.8078 | 8.8078 | 0.0 | 85.04 Neigh | 0.6064 | 0.6064 | 0.6064 | 0.0 | 5.85 Comm | 0.37405 | 0.37405 | 0.37405 | 0.0 | 3.61 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.00 Modify | 0.0014515 | 0.0014515 | 0.0014515 | 0.0 | 0.01 Other | | 0.5676 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27663 ave 27663 max 27663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27663 Ave neighs/atom = 238.474 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251316 -233.27032 -233.27032 -113.54909 113.91233 18.114329 -472.67392 -233.27032 0 1251400 -233.27622 -233.27622 8.2246593 -3.1738621 -3.4302168 31.278057 -233.27622 0 1251500 -233.27638 -233.27638 0.32503042 0.3987701 -0.54799305 1.1243142 -233.27638 0 1251600 -233.2764 -233.2764 -1.3116459 -2.5145133 -0.44838824 -0.9720362 -233.2764 0 1251700 -233.2764 -233.2764 1.4476147 2.177729 1.6349737 0.53014125 -233.2764 0 1251800 -233.2764 -233.2764 0.21900952 0.22667437 0.21101661 0.21933757 -233.2764 0 1251900 -233.2764 -233.2764 0.0039819406 0.026297948 -0.024598646 0.010246521 -233.2764 0 1252000 -233.2764 -233.2764 0.0021011316 -0.000206387 -0.0069569339 0.013466716 -233.2764 0 1252100 -233.2764 -233.2764 -0.00027527014 -0.0021581407 -0.0039960576 0.0053283878 -233.2764 0 1252200 -233.2764 -233.2764 -1.4576731e-06 -1.0192265e-07 -1.1362802e-06 -3.1348166e-06 -233.2764 0 1252300 -233.2764 -233.2764 -1.1054583e-08 -1.2555796e-08 -7.8079833e-09 -1.279997e-08 -233.2764 0 1252400 -233.2764 -233.2764 -2.2458157e-09 -6.2811514e-10 -4.5341309e-09 -1.575201e-09 -233.2764 0 1252425 -233.2764 -233.2764 -6.1631941e-10 3.7359908e-09 -6.6901294e-09 1.1051804e-09 -233.2764 0 Loop time of 15.9012 on 1 procs for 1109 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.270316895 -233.2763994 -233.2763994 Force two-norm initial, final = 1.0902 1.71527e-11 Force max component initial, final = 1.03337 1.46219e-11 Final line search alpha, max atom move = 1 1.46219e-11 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.749 | 13.749 | 13.749 | 0.0 | 86.46 Neigh | 0.85807 | 0.85807 | 0.85807 | 0.0 | 5.40 Comm | 0.34174 | 0.34174 | 0.34174 | 0.0 | 2.15 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.034831 | 0.034831 | 0.034831 | 0.0 | 0.22 Other | | 0.9173 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27653 ave 27653 max 27653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27653 Ave neighs/atom = 238.388 Neighbor list builds = 171 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 : 1252425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252425 -233.39 -233.39 -114.38694 103.98611 28.415431 -475.56237 -233.39 0 1252500 -233.39627 -233.39627 3.727669 11.279689 -20.421053 20.324371 -233.39627 0 1252600 -233.39638 -233.39638 1.2104063 0.13075364 2.1387133 1.3617521 -233.39638 0 1252700 -233.39638 -233.39638 0.0063854376 0.32826352 0.64447018 -0.9535774 -233.39638 0 1252800 -233.39639 -233.39639 -0.081692694 0.029723242 -0.31916124 0.044359917 -233.39639 0 1252900 -233.39639 -233.39639 -0.060709154 -0.0060629482 -0.044292043 -0.13177247 -233.39639 0 1253000 -233.39639 -233.39639 -0.00035912492 -0.0013777068 -0.00012122412 0.00042155615 -233.39639 0 1253100 -233.39639 -233.39639 -9.2022277e-05 -0.00017227942 -0.00032304536 0.00021925795 -233.39639 0 1253200 -233.39639 -233.39639 -8.2063556e-08 -1.6639108e-07 -1.8433056e-07 1.0453097e-07 -233.39639 0 1253300 -233.39639 -233.39639 -6.088447e-09 -1.6587139e-08 2.9959866e-08 -3.1638067e-08 -233.39639 0 1253332 -233.39639 -233.39639 7.1736633e-10 8.6440111e-09 -5.3907973e-09 -1.1011148e-09 -233.39639 0 Loop time of 12.9323 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.390002407 -233.396385986 -233.396385986 Force two-norm initial, final = 1.09311 2.32641e-11 Force max component initial, final = 1.03931 1.88799e-11 Final line search alpha, max atom move = 1 1.88799e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.327 | 11.327 | 11.327 | 0.0 | 87.59 Neigh | 0.59602 | 0.59602 | 0.59602 | 0.0 | 4.61 Comm | 0.2541 | 0.2541 | 0.2541 | 0.0 | 1.96 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0018797 | 0.0018797 | 0.0018797 | 0.0 | 0.01 Other | | 0.7526 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 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 : 1253332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253332 -233.50707 -233.50707 -112.70767 78.060209 38.575812 -454.75902 -233.50707 0 1253400 -233.51276 -233.51276 -4.7273468 -30.299595 -2.8301899 18.947744 -233.51276 0 1253500 -233.51295 -233.51295 1.3302754 -0.059840256 3.1987858 0.85188055 -233.51295 0 1253600 -233.51295 -233.51295 0.6213988 0.73652122 2.0757514 -0.94807618 -233.51295 0 1253700 -233.51295 -233.51295 -0.048155747 -0.1270607 -0.10789942 0.090492878 -233.51295 0 1253800 -233.51295 -233.51295 -0.0075159819 -0.12830879 -0.0012506907 0.10701153 -233.51295 0 1253900 -233.51295 -233.51295 0.016957168 -0.024355952 -0.021309604 0.09653706 -233.51295 0 1254000 -233.51295 -233.51295 -0.0024208352 0.016271839 -0.0061315504 -0.017402794 -233.51295 0 1254100 -233.51295 -233.51295 0.001209044 0.0014765492 0.001282031 0.0008685519 -233.51295 0 1254200 -233.51295 -233.51295 5.1543082e-06 4.2754134e-06 2.3435538e-06 8.8439575e-06 -233.51295 0 1254300 -233.51295 -233.51295 3.3030196e-08 2.4208567e-07 3.3472272e-07 -4.777178e-07 -233.51295 0 1254400 -233.51295 -233.51295 5.1242731e-09 2.1812266e-09 4.539688e-09 8.6519049e-09 -233.51295 0 1254408 -233.51295 -233.51295 -1.2836712e-10 -6.2182902e-10 1.0558075e-09 -8.1907987e-10 -233.51295 0 Loop time of 15.2186 on 1 procs for 1076 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.507067457 -233.512954556 -233.512954556 Force two-norm initial, final = 1.03858 9.48827e-12 Force max component initial, final = 0.993479 2.30583e-12 Final line search alpha, max atom move = 1 2.30583e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.874 | 12.874 | 12.874 | 0.0 | 84.60 Neigh | 0.75867 | 0.75867 | 0.75867 | 0.0 | 4.99 Comm | 0.5535 | 0.5535 | 0.5535 | 0.0 | 3.64 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.022599 | 0.022599 | 0.022599 | 0.0 | 0.15 Other | | 1.009 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27625 ave 27625 max 27625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27625 Ave neighs/atom = 238.147 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254408 -233.61338 -233.61338 -101.07141 47.37494 55.390681 -405.97986 -233.61338 0 1254500 -233.61789 -233.61789 3.4714775 -3.6869925 -20.589684 34.691109 -233.61789 0 1254600 -233.6181 -233.6181 -2.4044824 -0.14838266 -17.154975 10.089911 -233.6181 0 1254700 -233.61814 -233.61814 0.22441372 0.72289086 0.25262609 -0.30227578 -233.61814 0 1254800 -233.61814 -233.61814 0.31876527 0.14458386 0.48879792 0.32291403 -233.61814 0 1254900 -233.61815 -233.61815 0.22432119 -0.01196766 0.35586425 0.32906699 -233.61815 0 1255000 -233.61815 -233.61815 0.18999146 0.21034338 0.090085547 0.26954546 -233.61815 0 1255100 -233.61815 -233.61815 0.34727965 0.2659744 0.21851514 0.55734943 -233.61815 0 1255200 -233.61815 -233.61815 0.0067814645 0.012476908 -0.0017021718 0.0095696573 -233.61815 0 1255300 -233.61815 -233.61815 -0.0006439915 -0.0052033913 0.015100398 -0.011828981 -233.61815 0 1255400 -233.61815 -233.61815 -0.0045605472 -0.011058277 0.0041547106 -0.0067780757 -233.61815 0 1255500 -233.61815 -233.61815 -0.0006743453 0.00085077368 0.00081558888 -0.0036893985 -233.61815 0 1255600 -233.61815 -233.61815 2.8563645e-07 -2.5558872e-07 7.8688818e-07 3.2560989e-07 -233.61815 0 1255700 -233.61815 -233.61815 -3.3393225e-09 -2.8450112e-09 -4.7570205e-09 -2.4159359e-09 -233.61815 0 1255722 -233.61815 -233.61815 1.6331403e-09 -2.4055445e-09 5.0715604e-09 2.233405e-09 -233.61815 0 Loop time of 19.6927 on 1 procs for 1314 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.613375418 -233.61814575 -233.61814575 Force two-norm initial, final = 0.925414 1.35883e-11 Force max component initial, final = 0.88662 1.10724e-11 Final line search alpha, max atom move = 1 1.10724e-11 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.98 | 15.98 | 15.98 | 0.0 | 81.15 Neigh | 1.8208 | 1.8208 | 1.8208 | 0.0 | 9.25 Comm | 0.5777 | 0.5777 | 0.5777 | 0.0 | 2.93 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.00 Modify | 0.023014 | 0.023014 | 0.023014 | 0.0 | 0.12 Other | | 1.29 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27614 ave 27614 max 27614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27614 Ave neighs/atom = 238.052 Neighbor list builds = 348 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255722 -233.70049 -233.70049 -83.591508 5.2167693 74.212534 -330.20383 -233.70049 0 1255800 -233.7036 -233.7036 0.23068155 4.7881728 10.202043 -14.298171 -233.7036 0 1255900 -233.70367 -233.70367 -2.6858512 -2.7481078 -3.044026 -2.2654198 -233.70367 0 1256000 -233.70367 -233.70367 0.0084854095 0.065027609 0.018334084 -0.057905465 -233.70367 0 1256100 -233.70367 -233.70367 0.0055402431 -0.0025590207 -0.0046551538 0.023834904 -233.70367 0 1256200 -233.70367 -233.70367 -0.0018466484 -0.0051821666 0.0042648164 -0.0046225949 -233.70367 0 1256300 -233.70367 -233.70367 -0.00090041017 -0.00048713086 -0.00098113736 -0.0012329623 -233.70367 0 1256400 -233.70367 -233.70367 -0.0002789423 -0.0001177718 -0.00081692444 9.786934e-05 -233.70367 0 1256500 -233.70367 -233.70367 -8.0857238e-09 -2.3147741e-07 -1.2381666e-07 3.310369e-07 -233.70367 0 1256600 -233.70367 -233.70367 -3.5041431e-09 -3.0130408e-09 -2.5981958e-09 -4.9011927e-09 -233.70367 0 1256631 -233.70367 -233.70367 -2.3207996e-09 -1.1426327e-09 2.2303388e-09 -8.0501049e-09 -233.70367 0 Loop time of 12.8238 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.700490745 -233.703668951 -233.703668951 Force two-norm initial, final = 0.75905 2.04154e-11 Force max component initial, final = 0.720929 1.75784e-11 Final line search alpha, max atom move = 1 1.75784e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.981 | 10.981 | 10.981 | 0.0 | 85.63 Neigh | 0.67994 | 0.67994 | 0.67994 | 0.0 | 5.30 Comm | 0.40816 | 0.40816 | 0.40816 | 0.0 | 3.18 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0018299 | 0.0018299 | 0.0018299 | 0.0 | 0.01 Other | | 0.7523 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27627 ave 27627 max 27627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27627 Ave neighs/atom = 238.164 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256631 -233.76107 -233.76107 -58.003499 -41.373076 93.95628 -226.5937 -233.76107 0 1256700 -233.76252 -233.76252 6.2491231 4.2851489 -2.5015625 16.963783 -233.76252 0 1256800 -233.76259 -233.76259 0.26081559 0.43889452 -1.3534404 1.6969926 -233.76259 0 1256900 -233.7626 -233.7626 0.40484271 0.1728793 1.0448472 -0.0031983767 -233.7626 0 1257000 -233.7626 -233.7626 -0.37263247 -1.4615189 0.70161072 -0.35798923 -233.7626 0 1257100 -233.7626 -233.7626 -0.10092398 -0.23379004 -0.27894033 0.20995843 -233.7626 0 1257200 -233.7626 -233.7626 -0.047276046 0.0067024599 -0.095239773 -0.053290824 -233.7626 0 1257300 -233.7626 -233.7626 0.0410262 -0.018964611 0.12002109 0.022022118 -233.7626 0 1257400 -233.7626 -233.7626 0.0015605249 0.0011695373 0.0016897635 0.0018222738 -233.7626 0 1257441 -233.7626 -233.7626 -2.9626054e-05 -9.0503079e-05 -0.00011698198 0.0001186069 -233.7626 0 Loop time of 11.6574 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 = -233.761065679 -233.762602913 -233.762602913 Force two-norm initial, final = 0.556274 5.30235e-07 Force max component initial, final = 0.494608 2.58924e-07 Final line search alpha, max atom move = 1 2.58924e-07 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9528 | 9.9528 | 9.9528 | 0.0 | 85.38 Neigh | 0.76705 | 0.76705 | 0.76705 | 0.0 | 6.58 Comm | 0.24543 | 0.24543 | 0.24543 | 0.0 | 2.11 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.001621 | 0.001621 | 0.001621 | 0.0 | 0.01 Other | | 0.6901 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27635 ave 27635 max 27635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27635 Ave neighs/atom = 238.233 Neighbor list builds = 140 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 : 1257441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257441 -233.7908 -233.7908 -26.995659 -89.259819 115.98361 -107.71077 -233.7908 0 1257500 -233.7912 -233.7912 3.6477996 -1.3693941 12.14368 0.16911312 -233.7912 0 1257600 -233.79121 -233.79121 0.24545895 0.24581349 -0.1352825 0.62584585 -233.79121 0 1257700 -233.79121 -233.79121 0.16080722 0.059233003 0.27589783 0.14729082 -233.79121 0 1257800 -233.79121 -233.79121 0.0023268034 -0.0010961679 -0.0050956794 0.013172257 -233.79121 0 1257900 -233.79121 -233.79121 0.00080612546 0.00075333363 0.00096090773 0.00070413502 -233.79121 0 1258000 -233.79121 -233.79121 1.5516233e-06 -1.8871328e-07 5.1620952e-07 4.3273737e-06 -233.79121 0 1258100 -233.79121 -233.79121 -7.3319455e-10 1.0109292e-09 6.6566788e-09 -9.8671917e-09 -233.79121 0 1258153 -233.79121 -233.79121 -3.0187122e-09 1.4489619e-09 -1.675822e-09 -8.8292765e-09 -233.79121 0 Loop time of 9.81154 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 = -233.790800084 -233.791213148 -233.791213148 Force two-norm initial, final = 0.401196 2.19957e-11 Force max component initial, final = 0.253131 1.92707e-11 Final line search alpha, max atom move = 1 1.92707e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6687 | 8.6687 | 8.6687 | 0.0 | 88.35 Neigh | 0.32707 | 0.32707 | 0.32707 | 0.0 | 3.33 Comm | 0.28664 | 0.28664 | 0.28664 | 0.0 | 2.92 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.001461 | 0.001461 | 0.001461 | 0.0 | 0.01 Other | | 0.5274 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27623 ave 27623 max 27623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27623 Ave neighs/atom = 238.129 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258153 -233.78981 -233.78981 0.67697302 -133.62448 128.48248 7.1729239 -233.78981 0 1258200 -233.78991 -233.78991 -3.7405397 -5.0580877 -1.1821694 -4.9813621 -233.78991 0 1258300 -233.78991 -233.78991 -0.41710944 0.42846003 -0.52045576 -1.1593326 -233.78991 0 1258400 -233.78991 -233.78991 0.84054178 0.96143228 0.68541777 0.8747753 -233.78991 0 1258500 -233.78991 -233.78991 -0.58186818 -0.34140529 -0.66081656 -0.7433827 -233.78991 0 1258600 -233.78991 -233.78991 -0.0032792756 -0.0028753302 -0.0054885729 -0.0014739236 -233.78991 0 1258700 -233.78991 -233.78991 -0.00015906507 0.00023438414 -0.00017071431 -0.00054086504 -233.78991 0 1258800 -233.78991 -233.78991 1.9921001e-06 4.3858264e-06 5.9217448e-06 -4.3312708e-06 -233.78991 0 1258900 -233.78991 -233.78991 1.4799682e-05 1.4047737e-05 1.2825613e-05 1.7525695e-05 -233.78991 0 1259000 -233.78991 -233.78991 5.1305027e-10 2.459137e-09 9.2570979e-10 -1.845696e-09 -233.78991 0 1259086 -233.78991 -233.78991 -2.9815593e-10 3.3926343e-09 -1.5477383e-09 -2.7393638e-09 -233.78991 0 Loop time of 12.6358 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 = -233.789813954 -233.789911243 -233.789911243 Force two-norm initial, final = 0.405218 1.03475e-11 Force max component initial, final = 0.291612 7.40561e-12 Final line search alpha, max atom move = 1 7.40561e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.434 | 11.434 | 11.434 | 0.0 | 90.49 Neigh | 0.18602 | 0.18602 | 0.18602 | 0.0 | 1.47 Comm | 0.20313 | 0.20313 | 0.20313 | 0.0 | 1.61 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.0018623 | 0.0018623 | 0.0018623 | 0.0 | 0.01 Other | | 0.8106 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27617 ave 27617 max 27617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27617 Ave neighs/atom = 238.078 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 : 1259086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259086 -233.76251 -233.76251 28.343452 -159.38424 134.04756 110.36703 -233.76251 0 1259100 -233.76288 -233.76288 21.569963 6.0356322 27.996493 30.677765 -233.76288 0 1259200 -233.76295 -233.76295 -1.4916233 -2.6429283 -1.0534316 -0.77851005 -233.76295 0 1259300 -233.76295 -233.76295 -0.41996274 -0.0029555712 -1.1552672 -0.10166548 -233.76295 0 1259400 -233.76295 -233.76295 -0.19802039 -0.33797128 0.044976635 -0.30106652 -233.76295 0 1259500 -233.76295 -233.76295 0.002154945 -0.0048519095 0.0018383203 0.0094784243 -233.76295 0 1259600 -233.76295 -233.76295 -0.00053448325 -0.018943495 0.014425577 0.0029144685 -233.76295 0 1259700 -233.76295 -233.76295 -0.0010008438 0.0012762516 -0.0013317716 -0.0029470114 -233.76295 0 1259800 -233.76295 -233.76295 4.7946181e-06 2.8771989e-05 0.00039565553 -0.00041004366 -233.76295 0 1259882 -233.76295 -233.76295 -1.2491661e-07 -1.3582937e-07 -1.3111381e-07 -1.0780666e-07 -233.76295 0 Loop time of 11.0209 on 1 procs for 796 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 = -233.762505053 -233.762949712 -233.762949712 Force two-norm initial, final = 0.517835 4.80293e-10 Force max component initial, final = 0.347829 2.96532e-10 Final line search alpha, max atom move = 1 2.96532e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5745 | 9.5745 | 9.5745 | 0.0 | 86.88 Neigh | 0.33779 | 0.33779 | 0.33779 | 0.0 | 3.06 Comm | 0.14159 | 0.14159 | 0.14159 | 0.0 | 1.28 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 0.01 Other | | 0.9651 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27614 ave 27614 max 27614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27614 Ave neighs/atom = 238.052 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 : 1259882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259882 -233.71616 -233.71616 47.170018 -177.8656 134.57435 184.80131 -233.71616 0 1259900 -233.71705 -233.71705 3.2456149 -5.3157385 7.2902285 7.7623547 -233.71705 0 1260000 -233.71721 -233.71721 -1.1259496 3.1131408 -2.7731439 -3.7178456 -233.71721 0 1260100 -233.71721 -233.71721 0.75787425 0.38583754 0.7644 1.1233852 -233.71721 0 1260200 -233.71721 -233.71721 -0.71976668 -1.3219906 -0.88952841 0.052218996 -233.71721 0 1260300 -233.71722 -233.71722 0.10879446 0.037711209 0.19594501 0.092727171 -233.71722 0 1260370 -233.71722 -233.71722 0.0043531294 0.0052679668 0.0021924783 0.0055989431 -233.71722 0 Loop time of 6.98 on 1 procs for 488 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.716161261 -233.717215345 -233.717215345 Force two-norm initial, final = 0.639811 1.99253e-05 Force max component initial, final = 0.403325 1.22185e-05 Final line search alpha, max atom move = 1 1.22185e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9983 | 5.9983 | 5.9983 | 0.0 | 85.94 Neigh | 0.46871 | 0.46871 | 0.46871 | 0.0 | 6.72 Comm | 0.10552 | 0.10552 | 0.10552 | 0.0 | 1.51 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.01 Other | | 0.4064 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27606 ave 27606 max 27606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27606 Ave neighs/atom = 237.983 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 : 1260370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260370 -233.65923 -233.65923 56.303866 -184.13781 125.18446 227.86494 -233.65923 0 1260400 -233.66062 -233.66062 -1.5098443 0.58851795 -4.7992476 -0.31880315 -233.66062 0 1260500 -233.66074 -233.66074 3.5047246 7.8584921 -1.0073317 3.6630133 -233.66074 0 1260600 -233.66075 -233.66075 -0.041035909 0.24821637 0.02400457 -0.39532867 -233.66075 0 1260700 -233.66075 -233.66075 -0.067728217 -0.065648811 0.017558749 -0.15509459 -233.66075 0 1260800 -233.66075 -233.66075 -0.020848933 -0.02451202 -0.020954149 -0.01708063 -233.66075 0 1260900 -233.66075 -233.66075 -0.0039186134 -0.015394813 -0.00082529966 0.0044642722 -233.66075 0 1261000 -233.66075 -233.66075 -2.0570126e-05 -0.00015185044 0.00010179954 -1.1659477e-05 -233.66075 0 1261100 -233.66075 -233.66075 1.7991077e-06 3.6049698e-06 -2.8710295e-07 2.0794562e-06 -233.66075 0 1261200 -233.66075 -233.66075 2.3585629e-09 -2.5988613e-09 5.18165e-10 9.1563851e-09 -233.66075 0 1261300 -233.66075 -233.66075 -3.1714292e-09 -5.4496023e-09 -3.7442621e-09 -3.2042313e-10 -233.66075 0 1261306 -233.66075 -233.66075 -4.6337004e-10 -6.8614519e-10 -1.5453766e-10 -5.4942727e-10 -233.66075 0 Loop time of 12.959 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.659234906 -233.660751658 -233.660751658 Force two-norm initial, final = 0.705886 3.75704e-12 Force max component initial, final = 0.497371 1.49837e-12 Final line search alpha, max atom move = 1 1.49837e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.386 | 11.386 | 11.386 | 0.0 | 87.86 Neigh | 0.35128 | 0.35128 | 0.35128 | 0.0 | 2.71 Comm | 0.3461 | 0.3461 | 0.3461 | 0.0 | 2.67 Output | 0.020856 | 0.020856 | 0.020856 | 0.0 | 0.16 Modify | 0.042628 | 0.042628 | 0.042628 | 0.0 | 0.33 Other | | 0.8121 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27791 ave 27791 max 27791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27791 Ave neighs/atom = 239.578 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 : 1261306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261306 -233.59942 -233.59942 59.401761 -176.69765 112.49318 242.40976 -233.59942 0 1261400 -233.60107 -233.60107 2.2037779 -3.0409703 12.039858 -2.3875542 -233.60107 0 1261500 -233.60107 -233.60107 -0.16289513 -0.42448038 -0.12572108 0.061516056 -233.60107 0 1261600 -233.60107 -233.60107 -0.13895609 -0.13946711 0.1669851 -0.44438626 -233.60107 0 1261700 -233.60107 -233.60107 -0.013182348 0.0057111476 -0.052573224 0.0073150326 -233.60107 0 1261800 -233.60107 -233.60107 -0.01599079 -0.026253169 0.0076472196 -0.02936642 -233.60107 0 1261900 -233.60107 -233.60107 -1.3518636e-05 -1.7597003e-05 -3.0606619e-05 7.6477149e-06 -233.60107 0 1262000 -233.60107 -233.60107 -2.4664869e-05 -4.5431153e-06 -3.3994892e-05 -3.5456601e-05 -233.60107 0 1262100 -233.60107 -233.60107 3.1674015e-08 6.2910349e-08 1.9170647e-08 1.294105e-08 -233.60107 0 1262200 -233.60107 -233.60107 -2.2555918e-09 -1.7197258e-09 -1.5422339e-09 -3.5048156e-09 -233.60107 0 1262259 -233.60107 -233.60107 1.0013633e-09 4.2555715e-09 -2.50789e-09 1.2564083e-09 -233.60107 0 Loop time of 13.1565 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.599421472 -233.601072962 -233.601072962 Force two-norm initial, final = 0.711025 1.12098e-11 Force max component initial, final = 0.529196 9.29421e-12 Final line search alpha, max atom move = 1 9.29421e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.547 | 11.547 | 11.547 | 0.0 | 87.77 Neigh | 0.37597 | 0.37597 | 0.37597 | 0.0 | 2.86 Comm | 0.52178 | 0.52178 | 0.52178 | 0.0 | 3.97 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.022318 | 0.022318 | 0.022318 | 0.0 | 0.17 Other | | 0.6886 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27788 ave 27788 max 27788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27788 Ave neighs/atom = 239.552 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 : 1262259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262259 -233.54303 -233.54303 58.328656 -154.19662 96.281773 232.90082 -233.54303 0 1262300 -233.54444 -233.54444 -14.797844 -36.753869 -1.0932526 -6.5464108 -233.54444 0 1262400 -233.5445 -233.5445 0.1105882 0.53965108 -0.65306447 0.44517799 -233.5445 0 1262500 -233.5445 -233.5445 0.068213525 0.048308141 0.62001516 -0.46368272 -233.5445 0 1262600 -233.54451 -233.54451 0.34541198 0.36844209 0.18559613 0.48219773 -233.54451 0 1262700 -233.54451 -233.54451 -0.010642004 0.12180103 -0.17712289 0.023395844 -233.54451 0 1262800 -233.54451 -233.54451 0.013771158 0.011202439 0.024622224 0.0054888118 -233.54451 0 1262900 -233.54451 -233.54451 0.0058141262 0.001418854 0.011663492 0.0043600326 -233.54451 0 1263000 -233.54451 -233.54451 -0.00048607692 -0.00049745406 -0.00051112043 -0.00044965627 -233.54451 0 1263033 -233.54451 -233.54451 6.902766e-07 -7.3644383e-05 -5.8925422e-05 0.00013464063 -233.54451 0 Loop time of 10.7931 on 1 procs for 774 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.543026449 -233.544505471 -233.544505471 Force two-norm initial, final = 0.656457 6.49604e-07 Force max component initial, final = 0.508515 2.93946e-07 Final line search alpha, max atom move = 1 2.93946e-07 Iterations, force evaluations = 774 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4234 | 9.4234 | 9.4234 | 0.0 | 87.31 Neigh | 0.41479 | 0.41479 | 0.41479 | 0.0 | 3.84 Comm | 0.206 | 0.206 | 0.206 | 0.0 | 1.91 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0015373 | 0.0015373 | 0.0015373 | 0.0 | 0.01 Other | | 0.7471 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27822 ave 27822 max 27822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27822 Ave neighs/atom = 239.845 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 : 1263033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263033 -233.49459 -233.49459 51.419453 -124.45099 77.021437 201.68791 -233.49459 0 1263100 -233.49566 -233.49566 1.8225688 4.025569 -2.2318899 3.6740273 -233.49566 0 1263200 -233.49569 -233.49569 0.15335814 -0.24444274 0.01327438 0.69124277 -233.49569 0 1263300 -233.49569 -233.49569 -0.10758157 -0.12386426 -0.12321097 -0.075669461 -233.49569 0 1263400 -233.49569 -233.49569 -0.00079770438 -0.00029680201 -0.00061276909 -0.0014835421 -233.49569 0 1263500 -233.49569 -233.49569 -6.6033376e-05 -0.00010067924 -8.4764907e-05 -1.2655981e-05 -233.49569 0 1263523 -233.49569 -233.49569 9.1551414e-08 1.7854178e-07 2.0019736e-07 -1.040849e-07 -233.49569 0 Loop time of 7.01856 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.494593693 -233.495686173 -233.495686173 Force two-norm initial, final = 0.554173 6.70473e-09 Force max component initial, final = 0.440432 1.86875e-09 Final line search alpha, max atom move = 1 1.86875e-09 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9189 | 5.9189 | 5.9189 | 0.0 | 84.33 Neigh | 0.36804 | 0.36804 | 0.36804 | 0.0 | 5.24 Comm | 0.3177 | 0.3177 | 0.3177 | 0.0 | 4.53 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.01 Other | | 0.4127 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27826 ave 27826 max 27826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27826 Ave neighs/atom = 239.879 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263523 -233.45744 -233.45744 35.474881 -96.933428 55.421361 147.93671 -233.45744 0 1263600 -233.45806 -233.45806 0.65416482 0.63114963 0.22994448 1.1014003 -233.45806 0 1263700 -233.45806 -233.45806 -0.34503717 -0.34492413 -0.53880341 -0.15138398 -233.45806 0 1263800 -233.45806 -233.45806 -0.17429063 -0.051602033 -0.45239147 -0.018878384 -233.45806 0 1263900 -233.45806 -233.45806 -0.23678406 -0.85803529 -0.43817056 0.58585366 -233.45806 0 1264000 -233.45806 -233.45806 0.0054220951 0.032457826 0.011664089 -0.02785563 -233.45806 0 1264066 -233.45806 -233.45806 -0.00027750481 -0.00047903005 -0.0011132178 0.00075973346 -233.45806 0 Loop time of 7.6047 on 1 procs for 543 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.457437569 -233.458062584 -233.458062584 Force two-norm initial, final = 0.41262 3.24422e-06 Force max component initial, final = 0.323098 2.43135e-06 Final line search alpha, max atom move = 1 2.43135e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7178 | 6.7178 | 6.7178 | 0.0 | 88.34 Neigh | 0.31437 | 0.31437 | 0.31437 | 0.0 | 4.13 Comm | 0.22094 | 0.22094 | 0.22094 | 0.0 | 2.91 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.01 Other | | 0.3503 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27828 ave 27828 max 27828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27828 Ave neighs/atom = 239.897 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264066 -233.43384 -233.43384 21.900922 -58.725528 32.670953 91.757341 -233.43384 0 1264100 -233.43408 -233.43408 -0.651002 0.065868926 -0.8677672 -1.1511077 -233.43408 0 1264200 -233.4341 -233.4341 0.80796835 2.1885927 -0.15456875 0.38988113 -233.4341 0 1264300 -233.4341 -233.4341 -0.18362093 -0.61355974 -0.50637121 0.56906816 -233.4341 0 1264400 -233.4341 -233.4341 -0.28657934 0.17135169 -0.40193598 -0.62915373 -233.4341 0 1264500 -233.4341 -233.4341 0.18788756 0.2300781 0.17695116 0.15663341 -233.4341 0 1264600 -233.4341 -233.4341 -0.00316047 0.010362646 0.0062820257 -0.026126082 -233.4341 0 1264700 -233.4341 -233.4341 0.021805545 0.047615507 0.033595189 -0.015794062 -233.4341 0 1264800 -233.4341 -233.4341 -0.00081719719 -0.001518243 -0.018812634 0.017879285 -233.4341 0 1264900 -233.4341 -233.4341 -2.9809078e-06 -1.2291852e-05 1.2175567e-05 -8.8264377e-06 -233.4341 0 1265000 -233.4341 -233.4341 1.1949159e-09 6.8448903e-09 1.2762248e-08 -1.6022391e-08 -233.4341 0 1265100 -233.4341 -233.4341 2.7803178e-09 8.5384917e-10 5.5206267e-09 1.9664775e-09 -233.4341 0 1265129 -233.4341 -233.4341 -5.7488189e-10 5.3264889e-10 -9.484674e-10 -1.3088272e-09 -233.4341 0 Loop time of 14.4177 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 = -233.433843367 -233.43409697 -233.43409697 Force two-norm initial, final = 0.253645 4.12081e-12 Force max component initial, final = 0.20042 2.8587e-12 Final line search alpha, max atom move = 1 2.8587e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.901 | 12.901 | 12.901 | 0.0 | 89.48 Neigh | 0.16454 | 0.16454 | 0.16454 | 0.0 | 1.14 Comm | 0.26339 | 0.26339 | 0.26339 | 0.0 | 1.83 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.002161 | 0.002161 | 0.002161 | 0.0 | 0.01 Other | | 1.086 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27849 ave 27849 max 27849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27849 Ave neighs/atom = 240.078 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 : 1265129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265129 -233.42513 -233.42513 7.6960293 -22.775713 12.768785 33.095016 -233.42513 0 1265200 -233.42517 -233.42517 0.010671367 0.013674258 -0.012172399 0.030512243 -233.42517 0 1265300 -233.42517 -233.42517 0.21261014 0.11966266 0.36747537 0.15069239 -233.42517 0 1265400 -233.42517 -233.42517 0.074029848 0.053028803 0.10849911 0.060561628 -233.42517 0 1265500 -233.42517 -233.42517 0.062073185 0.017154772 0.083887522 0.085177262 -233.42517 0 1265600 -233.42517 -233.42517 0.00084904217 0.00093182595 0.0010568947 0.00055840583 -233.42517 0 1265700 -233.42517 -233.42517 9.8083592e-08 9.1106859e-07 -7.7936177e-07 1.6254395e-07 -233.42517 0 1265800 -233.42517 -233.42517 1.3468859e-08 1.742085e-08 4.5836781e-08 -2.2851052e-08 -233.42517 0 1265900 -233.42517 -233.42517 -7.9792881e-11 -1.8810805e-10 -1.7964794e-10 1.2837735e-10 -233.42517 0 1265921 -233.42517 -233.42517 -6.8904489e-10 6.719336e-10 -1.0941436e-09 -1.6449247e-09 -233.42517 0 Loop time of 10.773 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.425129179 -233.425169148 -233.425169148 Force two-norm initial, final = 0.0943853 4.80162e-12 Force max component initial, final = 0.0722919 3.59309e-12 Final line search alpha, max atom move = 1 3.59309e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6262 | 9.6262 | 9.6262 | 0.0 | 89.35 Neigh | 0.14263 | 0.14263 | 0.14263 | 0.0 | 1.32 Comm | 0.26101 | 0.26101 | 0.26101 | 0.0 | 2.42 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0016043 | 0.0016043 | 0.0016043 | 0.0 | 0.01 Other | | 0.7412 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27867 ave 27867 max 27867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27867 Ave neighs/atom = 240.233 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 : 1265921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265921 -233.43163 -233.43163 -4.1429997 22.160786 -8.1878439 -26.401941 -233.43163 0 1266000 -233.43165 -233.43165 -0.22192813 -0.10868008 -0.24326777 -0.31383656 -233.43165 0 1266100 -233.43165 -233.43165 0.12163342 0.0030641407 0.15213755 0.20969858 -233.43165 0 1266200 -233.43165 -233.43165 -0.00087605643 0.019672093 -0.026707763 0.004407501 -233.43165 0 1266300 -233.43165 -233.43165 3.0915028e-07 -0.00026050577 0.0002419097 1.9523523e-05 -233.43165 0 1266400 -233.43165 -233.43165 -2.7005589e-07 -3.3093192e-07 -3.5567913e-07 -1.2355663e-07 -233.43165 0 1266444 -233.43165 -233.43165 8.1352924e-09 9.7578529e-09 2.2302014e-08 -7.6539893e-09 -233.43165 0 Loop time of 7.09528 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.431629686 -233.431652788 -233.431652788 Force two-norm initial, final = 0.078907 5.70566e-11 Force max component initial, final = 0.057673 4.8717e-11 Final line search alpha, max atom move = 1 4.8717e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4982 | 6.4982 | 6.4982 | 0.0 | 91.58 Neigh | 0.048008 | 0.048008 | 0.048008 | 0.0 | 0.68 Comm | 0.12709 | 0.12709 | 0.12709 | 0.0 | 1.79 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.01 Other | | 0.4207 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 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 : 1266444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266444 -233.45303 -233.45303 -18.023756 56.838858 -28.021863 -82.888263 -233.45303 0 1266500 -233.45322 -233.45322 0.36367655 0.3955501 0.31729269 0.37818686 -233.45322 0 1266600 -233.45323 -233.45323 -0.79636657 -1.210058 -0.35144664 -0.8275951 -233.45323 0 1266700 -233.45323 -233.45323 0.016856315 -0.16178666 0.37931327 -0.16695767 -233.45323 0 1266800 -233.45323 -233.45323 0.10869633 -0.10094257 0.56805197 -0.1410204 -233.45323 0 1266900 -233.45323 -233.45323 0.0036608094 0.0073878225 -0.0071609549 0.010755561 -233.45323 0 1267000 -233.45323 -233.45323 0.0045467671 -0.0034017189 0.0070079282 0.010034092 -233.45323 0 1267060 -233.45323 -233.45323 0.00027880461 -0.00052872528 0.00063135595 0.00073378315 -233.45323 0 Loop time of 8.37043 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.453025503 -233.453228958 -233.453228958 Force two-norm initial, final = 0.232266 2.41799e-06 Force max component initial, final = 0.181061 1.60293e-06 Final line search alpha, max atom move = 1 1.60293e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2656 | 7.2656 | 7.2656 | 0.0 | 86.80 Neigh | 0.17621 | 0.17621 | 0.17621 | 0.0 | 2.11 Comm | 0.26376 | 0.26376 | 0.26376 | 0.0 | 3.15 Output | 0.020613 | 0.020613 | 0.020613 | 0.0 | 0.25 Modify | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 0.02 Other | | 0.643 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 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 : 1267060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267060 -233.48815 -233.48815 -37.239409 81.261587 -51.34863 -141.63118 -233.48815 0 1267100 -233.48868 -233.48868 1.3285912 -4.8656166 6.1148421 2.7365481 -233.48868 0 1267200 -233.48871 -233.48871 0.046556139 -0.027160092 0.041376157 0.12545235 -233.48871 0 1267300 -233.48871 -233.48871 0.0048792038 0.035792746 -0.012490064 -0.0086650709 -233.48871 0 1267400 -233.48871 -233.48871 0.017347791 0.015340461 -0.021889553 0.058592464 -233.48871 0 1267500 -233.48871 -233.48871 -7.1787819e-05 -6.7242101e-05 -6.9376395e-05 -7.8744962e-05 -233.48871 0 1267600 -233.48871 -233.48871 -7.6884351e-09 8.1643958e-09 -2.921548e-08 -2.0142211e-09 -233.48871 0 1267688 -233.48871 -233.48871 4.291576e-11 3.0765377e-10 2.0337082e-10 -3.8227731e-10 -233.48871 0 Loop time of 8.67176 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.488154355 -233.488711339 -233.488711339 Force two-norm initial, final = 0.381006 4.49178e-12 Force max component initial, final = 0.309362 1.02468e-12 Final line search alpha, max atom move = 1 1.02468e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7588 | 7.7588 | 7.7588 | 0.0 | 89.47 Neigh | 0.26832 | 0.26832 | 0.26832 | 0.0 | 3.09 Comm | 0.15602 | 0.15602 | 0.15602 | 0.0 | 1.80 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.001267 | 0.001267 | 0.001267 | 0.0 | 0.01 Other | | 0.4872 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27883 ave 27883 max 27883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27883 Ave neighs/atom = 240.371 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 : 1267688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267688 -233.53484 -233.53484 -47.674773 114.22872 -70.546098 -186.70694 -233.53484 0 1267700 -233.53562 -233.53562 -6.0043402 -9.6484392 -3.1416521 -5.2229294 -233.53562 0 1267800 -233.53581 -233.53581 1.3322143 0.097298452 6.0953511 -2.1960065 -233.53581 0 1267900 -233.53582 -233.53582 0.2860344 0.29376741 -0.22555077 0.78988656 -233.53582 0 1268000 -233.53582 -233.53582 0.57448841 0.51185207 0.73569192 0.47592123 -233.53582 0 1268100 -233.53582 -233.53582 0.25596316 0.15602718 0.40123231 0.21062997 -233.53582 0 1268200 -233.53582 -233.53582 -0.013559002 -0.031216708 0.0091348949 -0.018595193 -233.53582 0 1268300 -233.53582 -233.53582 -0.052662078 -0.084819619 -0.093915473 0.020748859 -233.53582 0 1268400 -233.53582 -233.53582 -0.00050829713 -0.0034374598 -0.0024121414 0.0043247098 -233.53582 0 1268500 -233.53582 -233.53582 -4.6684996e-05 0.00011683305 0.00086661846 -0.0011235065 -233.53582 0 1268600 -233.53582 -233.53582 -3.7948941e-08 -2.9225544e-07 -3.3444021e-07 5.1284883e-07 -233.53582 0 1268700 -233.53582 -233.53582 -7.557852e-09 -7.0027612e-09 -1.0971682e-08 -4.699113e-09 -233.53582 0 1268794 -233.53582 -233.53582 4.0614762e-11 1.5707418e-09 3.8269471e-10 -1.8315922e-09 -233.53582 0 Loop time of 15.1332 on 1 procs for 1106 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.534838159 -233.53582069 -233.53582069 Force two-norm initial, final = 0.511511 9.28911e-12 Force max component initial, final = 0.407778 4.00057e-12 Final line search alpha, max atom move = 1 4.00057e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.449 | 13.449 | 13.449 | 0.0 | 88.87 Neigh | 0.30666 | 0.30666 | 0.30666 | 0.0 | 2.03 Comm | 0.4362 | 0.4362 | 0.4362 | 0.0 | 2.88 Output | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.00 Modify | 0.0022042 | 0.0022042 | 0.0022042 | 0.0 | 0.01 Other | | 0.9383 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 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 : 1268794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268794 -233.59001 -233.59001 -54.677249 143.02623 -88.734523 -218.32346 -233.59001 0 1268800 -233.59094 -233.59094 -29.484998 -54.367623 -20.886521 -13.200851 -233.59094 0 1268900 -233.59139 -233.59139 -5.8090206 -7.8280009 -9.3163303 -0.28273072 -233.59139 0 1269000 -233.5914 -233.5914 -0.38545964 -0.39474216 -0.99108047 0.22944372 -233.5914 0 1269100 -233.5914 -233.5914 0.22838224 0.00034192595 0.32259291 0.36221189 -233.5914 0 1269200 -233.5914 -233.5914 -0.072821314 -0.1197802 -0.026471432 -0.072212314 -233.5914 0 1269300 -233.5914 -233.5914 0.0083565704 -0.025137456 -0.014699931 0.064907098 -233.5914 0 1269400 -233.5914 -233.5914 0.00027795985 0.021859493 0.0025372836 -0.023562897 -233.5914 0 1269500 -233.5914 -233.5914 0.069975126 0.07417188 0.083075039 0.05267846 -233.5914 0 1269600 -233.5914 -233.5914 0.00037761568 -0.0012480831 0.0016963517 0.00068457851 -233.5914 0 1269700 -233.5914 -233.5914 -4.9196481e-06 -4.7316162e-06 -4.6009309e-06 -5.4263974e-06 -233.5914 0 1269800 -233.5914 -233.5914 3.3155183e-10 3.0777053e-09 1.9319541e-08 -2.1402591e-08 -233.5914 0 1269900 -233.5914 -233.5914 5.2744021e-09 1.6953203e-08 1.1464516e-08 -1.2594513e-08 -233.5914 0 1269985 -233.5914 -233.5914 4.95053e-10 1.2999275e-09 1.1000468e-09 -9.1481528e-10 -233.5914 0 Loop time of 16.2758 on 1 procs for 1191 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.590005649 -233.591397733 -233.591397733 Force two-norm initial, final = 0.612658 4.68338e-12 Force max component initial, final = 0.476767 2.83767e-12 Final line search alpha, max atom move = 1 2.83767e-12 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.4 | 14.4 | 14.4 | 0.0 | 88.48 Neigh | 0.38382 | 0.38382 | 0.38382 | 0.0 | 2.36 Comm | 0.34327 | 0.34327 | 0.34327 | 0.0 | 2.11 Output | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.00 Modify | 0.0023479 | 0.0023479 | 0.0023479 | 0.0 | 0.01 Other | | 1.146 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27913 ave 27913 max 27913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27913 Ave neighs/atom = 240.629 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 : 1269985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269985 -233.64952 -233.64952 -55.703385 164.53628 -104.56374 -227.0827 -233.64952 0 1270000 -233.65084 -233.65084 -34.35126 -43.55716 -8.7277472 -50.768871 -233.65084 0 1270100 -233.65108 -233.65108 -1.2800091 1.2557071 -1.6033514 -3.4923831 -233.65108 0 1270200 -233.65109 -233.65109 0.39182159 0.39109833 0.48877737 0.29558907 -233.65109 0 1270300 -233.65109 -233.65109 0.26169683 0.21482289 0.40535642 0.16491119 -233.65109 0 1270400 -233.65109 -233.65109 -0.010467872 0.084289112 -0.020887378 -0.094805351 -233.65109 0 1270500 -233.65109 -233.65109 -0.0011994048 -0.0032245714 0.0013285363 -0.0017021794 -233.65109 0 1270600 -233.65109 -233.65109 -0.00089010741 -0.00056888308 -0.0035706823 0.0014692432 -233.65109 0 1270700 -233.65109 -233.65109 -3.52688e-07 2.2391508e-05 6.564663e-05 -8.9096202e-05 -233.65109 0 1270745 -233.65109 -233.65109 2.3381858e-05 2.5243826e-05 2.0978351e-05 2.3923396e-05 -233.65109 0 Loop time of 10.7193 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.64952077 -233.651088368 -233.651088368 Force two-norm initial, final = 0.664651 9.37575e-08 Force max component initial, final = 0.495818 5.50948e-08 Final line search alpha, max atom move = 1 5.50948e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2398 | 9.2398 | 9.2398 | 0.0 | 86.20 Neigh | 0.49268 | 0.49268 | 0.49268 | 0.0 | 4.60 Comm | 0.26503 | 0.26503 | 0.26503 | 0.0 | 2.47 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0015376 | 0.0015376 | 0.0015376 | 0.0 | 0.01 Other | | 0.7199 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270745 -233.70732 -233.70732 -59.290576 170.50525 -118.63911 -229.73787 -233.70732 0 1270800 -233.70879 -233.70879 3.2176137 -14.190658 9.0127317 14.830767 -233.70879 0 1270900 -233.70886 -233.70886 1.0277635 0.78712193 0.54173946 1.7544291 -233.70886 0 1271000 -233.70886 -233.70886 0.12248606 0.35966935 0.12777983 -0.119991 -233.70886 0 1271100 -233.70886 -233.70886 0.0082401977 0.0072108321 0.0042299509 0.01327981 -233.70886 0 1271200 -233.70886 -233.70886 -0.016081075 0.0060708191 -0.0080034775 -0.046310566 -233.70886 0 1271300 -233.70886 -233.70886 -5.4833988e-05 -4.2746356e-05 -8.7413685e-05 -3.4341923e-05 -233.70886 0 1271400 -233.70886 -233.70886 -4.9280956e-07 -8.1809775e-06 -4.3006251e-06 1.1003174e-05 -233.70886 0 1271500 -233.70886 -233.70886 -2.9732274e-08 -2.0361334e-08 -4.1263164e-08 -2.7572325e-08 -233.70886 0 1271582 -233.70886 -233.70886 -2.9978797e-08 -4.1405604e-08 -5.6007782e-09 -4.2930008e-08 -233.70886 0 Loop time of 11.7015 on 1 procs for 837 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.707316364 -233.708864011 -233.708864011 Force two-norm initial, final = 0.686404 1.31176e-10 Force max component initial, final = 0.50154 9.37303e-11 Final line search alpha, max atom move = 1 9.37303e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.17 | 10.17 | 10.17 | 0.0 | 86.91 Neigh | 0.50387 | 0.50387 | 0.50387 | 0.0 | 4.31 Comm | 0.32188 | 0.32188 | 0.32188 | 0.0 | 2.75 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0016916 | 0.0016916 | 0.0016916 | 0.0 | 0.01 Other | | 0.7035 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27727 ave 27727 max 27727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27727 Ave neighs/atom = 239.026 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 : 1271582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271582 -233.75619 -233.75619 -46.331923 173.57976 -129.94644 -182.62909 -233.75619 0 1271600 -233.75713 -233.75713 -7.5885909 -3.998187 -12.246716 -6.5208695 -233.75713 0 1271700 -233.75729 -233.75729 -0.15636395 0.51577755 0.2554275 -1.2402969 -233.75729 0 1271800 -233.75729 -233.75729 0.012883254 -0.096753986 0.10810804 0.02729571 -233.75729 0 1271900 -233.75729 -233.75729 0.20993212 0.26456595 0.10675452 0.2584759 -233.75729 0 1272000 -233.75729 -233.75729 0.0053731238 0.0005935407 0.012487802 0.0030380284 -233.75729 0 1272100 -233.75729 -233.75729 0.00020943156 0.0005630112 -0.0003977702 0.00046305367 -233.75729 0 1272200 -233.75729 -233.75729 -1.6496669e-07 -8.9604916e-07 -6.7188982e-07 1.0730389e-06 -233.75729 0 1272300 -233.75729 -233.75729 -5.6001945e-09 -4.5298992e-09 -8.9399966e-09 -3.3306878e-09 -233.75729 0 1272400 -233.75729 -233.75729 -8.4055326e-09 -1.1255501e-08 -5.7406023e-09 -8.2204947e-09 -233.75729 0 1272430 -233.75729 -233.75729 -6.6634144e-09 -1.1104012e-08 -3.9978052e-09 -4.8884259e-09 -233.75729 0 Loop time of 11.7627 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.756188755 -233.757291334 -233.757291334 Force two-norm initial, final = 0.626744 2.88779e-11 Force max component initial, final = 0.398635 2.42267e-11 Final line search alpha, max atom move = 1 2.42267e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.087 | 10.087 | 10.087 | 0.0 | 85.76 Neigh | 0.54842 | 0.54842 | 0.54842 | 0.0 | 4.66 Comm | 0.29333 | 0.29333 | 0.29333 | 0.0 | 2.49 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0017052 | 0.0017052 | 0.0017052 | 0.0 | 0.01 Other | | 0.8314 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27739 ave 27739 max 27739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27739 Ave neighs/atom = 239.129 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272430 -233.7879 -233.7879 -27.494131 163.58378 -130.0782 -115.98797 -233.7879 0 1272500 -233.78841 -233.78841 -0.92030773 -3.4519693 1.7697982 -1.0787521 -233.78841 0 1272600 -233.78842 -233.78842 0.03624513 -0.22994462 -0.056569073 0.39524908 -233.78842 0 1272700 -233.78842 -233.78842 -0.19265807 -0.093016669 -0.10947705 -0.37548051 -233.78842 0 1272800 -233.78842 -233.78842 0.049071587 -0.40624308 -0.1927607 0.74621854 -233.78842 0 1272900 -233.78842 -233.78842 0.0057706989 0.0062995747 0.0024604621 0.00855206 -233.78842 0 1272993 -233.78842 -233.78842 0.0017741503 0.0025845022 0.0017561456 0.000981803 -233.78842 0 Loop time of 7.84636 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 = -233.787896746 -233.788424924 -233.788424924 Force two-norm initial, final = 0.525763 8.94376e-06 Force max component initial, final = 0.357021 5.63853e-06 Final line search alpha, max atom move = 1 5.63853e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9834 | 6.9834 | 6.9834 | 0.0 | 89.00 Neigh | 0.26593 | 0.26593 | 0.26593 | 0.0 | 3.39 Comm | 0.23432 | 0.23432 | 0.23432 | 0.0 | 2.99 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.01 Other | | 0.3614 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27733 ave 27733 max 27733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27733 Ave neighs/atom = 239.078 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 : 1272993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272993 -233.79481 -233.79481 -3.1905156 138.59083 -126.78429 -21.378078 -233.79481 0 1273000 -233.79491 -233.79491 0.36794703 -1.0723383 0.9951576 1.1810218 -233.79491 0 1273100 -233.79492 -233.79492 -0.36177443 -0.2093222 -2.2181386 1.3421375 -233.79492 0 1273200 -233.79493 -233.79493 0.59006568 0.89216593 -0.00070238204 0.87873349 -233.79493 0 1273300 -233.79493 -233.79493 -0.52646219 -1.0623085 -0.6814773 0.16439928 -233.79493 0 1273400 -233.79493 -233.79493 0.022417762 -0.035885596 0.11967232 -0.016533441 -233.79493 0 1273500 -233.79493 -233.79493 0.013622783 0.027919434 -0.0083412928 0.021290206 -233.79493 0 1273600 -233.79493 -233.79493 -0.015373495 -0.027099802 -0.00069910974 -0.018321573 -233.79493 0 1273700 -233.79493 -233.79493 -0.0028318713 -0.012974799 -0.01598554 0.020464725 -233.79493 0 1273800 -233.79493 -233.79493 1.3823971e-08 1.0185388e-06 4.3208995e-07 -1.4091569e-06 -233.79493 0 1273900 -233.79493 -233.79493 -1.8540747e-09 6.3084593e-09 -1.0259644e-08 -1.6110397e-09 -233.79493 0 1273912 -233.79493 -233.79493 -1.6200489e-09 -1.1371739e-08 -7.6924795e-09 1.4204072e-08 -233.79493 0 Loop time of 12.3429 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 = -233.794808521 -233.794927708 -233.794927708 Force two-norm initial, final = 0.413132 5.4307e-11 Force max component initial, final = 0.302451 3.09986e-11 Final line search alpha, max atom move = 1 3.09986e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.299 | 11.299 | 11.299 | 0.0 | 91.55 Neigh | 0.15291 | 0.15291 | 0.15291 | 0.0 | 1.24 Comm | 0.28763 | 0.28763 | 0.28763 | 0.0 | 2.33 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.022241 | 0.022241 | 0.022241 | 0.0 | 0.18 Other | | 0.5804 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27715 ave 27715 max 27715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27715 Ave neighs/atom = 238.922 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 : 1273912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273912 -233.77154 -233.77154 23.782009 100.22682 -118.06782 89.187025 -233.77154 0 1274000 -233.77183 -233.77183 0.77721287 1.520994 0.20268789 0.60795671 -233.77183 0 1274100 -233.77183 -233.77183 -0.094046299 -0.22589729 0.13317911 -0.18942072 -233.77183 0 1274200 -233.77183 -233.77183 -0.075339542 -0.12448433 0.07135532 -0.17288962 -233.77183 0 1274300 -233.77183 -233.77183 0.036590935 0.05262325 0.020257302 0.036892254 -233.77183 0 1274400 -233.77183 -233.77183 0.039191585 0.032135442 0.037337304 0.048102009 -233.77183 0 1274500 -233.77183 -233.77183 0.035823442 0.072618983 -0.014982022 0.049833364 -233.77183 0 1274600 -233.77183 -233.77183 0.00098012525 -0.0032205009 -0.00035409972 0.0065149764 -233.77183 0 1274700 -233.77183 -233.77183 1.6203123e-06 -6.7843071e-05 1.9189263e-05 5.3514744e-05 -233.77183 0 1274800 -233.77183 -233.77183 -1.7282022e-06 -3.1229378e-07 -1.3910787e-06 -3.4812342e-06 -233.77183 0 1274900 -233.77183 -233.77183 2.1267651e-09 2.1979259e-09 3.5104915e-09 6.7187792e-10 -233.77183 0 1275000 -233.77183 -233.77183 1.725558e-09 2.7784091e-09 -9.8375348e-10 3.3820183e-09 -233.77183 0 1275073 -233.77183 -233.77183 -2.8779277e-09 -2.7944374e-09 -1.5577458e-09 -4.2816e-09 -233.77183 0 Loop time of 15.7251 on 1 procs for 1161 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.771540053 -233.77183428 -233.77183428 Force two-norm initial, final = 0.393325 1.1745e-11 Force max component initial, final = 0.257661 9.3434e-12 Final line search alpha, max atom move = 1 9.3434e-12 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.039 | 14.039 | 14.039 | 0.0 | 89.28 Neigh | 0.23449 | 0.23449 | 0.23449 | 0.0 | 1.49 Comm | 0.43353 | 0.43353 | 0.43353 | 0.0 | 2.76 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.0023904 | 0.0023904 | 0.0023904 | 0.0 | 0.02 Other | | 1.016 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27721 ave 27721 max 27721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27721 Ave neighs/atom = 238.974 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 : 1275073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275073 -233.71675 -233.71675 55.188541 53.122116 -101.6551 214.0986 -233.71675 0 1275100 -233.71797 -233.71797 4.3661183 2.8510574 5.442266 4.8050317 -233.71797 0 1275200 -233.71807 -233.71807 1.4030318 -1.8819639 4.6433757 1.4476836 -233.71807 0 1275300 -233.71808 -233.71808 0.099333718 -0.38201597 -0.28373637 0.96375349 -233.71808 0 1275400 -233.71808 -233.71808 0.070540151 0.67476064 0.36220472 -0.82534491 -233.71808 0 1275500 -233.71808 -233.71808 0.20945432 0.01599841 0.33757246 0.2747921 -233.71808 0 1275600 -233.71808 -233.71808 -0.00054530901 -0.00060775658 -0.00046336993 -0.00056480052 -233.71808 0 1275700 -233.71808 -233.71808 -1.7326195e-05 -1.5835266e-05 -1.5176066e-05 -2.0967253e-05 -233.71808 0 1275800 -233.71808 -233.71808 -2.3991784e-07 -4.2422828e-05 3.9103877e-05 2.5991971e-06 -233.71808 0 1275900 -233.71808 -233.71808 4.3170615e-09 -1.1540867e-09 -2.7165956e-08 4.1271227e-08 -233.71808 0 1275958 -233.71808 -233.71808 -6.1794419e-10 -2.3488074e-09 1.1830819e-09 -6.8810702e-10 -233.71808 0 Loop time of 12.2494 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.716753259 -233.71807729 -233.71807729 Force two-norm initial, final = 0.542534 8.19903e-12 Force max component initial, final = 0.467257 5.12657e-12 Final line search alpha, max atom move = 1 5.12657e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.539 | 10.539 | 10.539 | 0.0 | 86.04 Neigh | 0.56799 | 0.56799 | 0.56799 | 0.0 | 4.64 Comm | 0.31555 | 0.31555 | 0.31555 | 0.0 | 2.58 Output | 0.020779 | 0.020779 | 0.020779 | 0.0 | 0.17 Modify | 0.022121 | 0.022121 | 0.022121 | 0.0 | 0.18 Other | | 0.7835 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27691 ave 27691 max 27691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27691 Ave neighs/atom = 238.716 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275958 -233.63377 -233.63377 81.865836 3.1408741 -84.174486 326.63112 -233.63377 0 1276000 -233.63652 -233.63652 1.935599 -2.2983144 5.8169753 2.2881361 -233.63652 0 1276100 -233.63674 -233.63674 -0.22562619 -0.79816886 -0.47363073 0.59492103 -233.63674 0 1276200 -233.63674 -233.63674 -0.50778713 -0.43140556 -0.30590137 -0.78605446 -233.63674 0 1276300 -233.63674 -233.63674 -0.38092779 -0.32056496 -0.41669261 -0.4055258 -233.63674 0 1276400 -233.63674 -233.63674 -0.14738465 -0.26072258 0.019992988 -0.20142436 -233.63674 0 1276500 -233.63674 -233.63674 -0.014766306 -0.010358148 -0.0087552734 -0.025185497 -233.63674 0 1276556 -233.63674 -233.63674 -0.0041518695 -0.0074999588 -0.0077902836 0.0028346338 -233.63674 0 Loop time of 8.42135 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.6337699 -233.636743525 -233.636743525 Force two-norm initial, final = 0.757094 2.451e-05 Force max component initial, final = 0.712949 1.70091e-05 Final line search alpha, max atom move = 1 1.70091e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3557 | 7.3557 | 7.3557 | 0.0 | 87.35 Neigh | 0.36073 | 0.36073 | 0.36073 | 0.0 | 4.28 Comm | 0.14439 | 0.14439 | 0.14439 | 0.0 | 1.71 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.042009 | 0.042009 | 0.042009 | 0.0 | 0.50 Other | | 0.5182 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27672 ave 27672 max 27672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27672 Ave neighs/atom = 238.552 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 : 1276556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276556 -233.52951 -233.52951 107.95748 -41.602561 -63.64664 429.12164 -233.52951 0 1276600 -233.53404 -233.53404 -27.728476 -42.852334 -18.300673 -22.032422 -233.53404 0 1276700 -233.53432 -233.53432 0.01995047 0.54580653 -0.41234115 -0.073613973 -233.53432 0 1276800 -233.53433 -233.53433 -0.16632494 -0.68059045 -0.012066555 0.19368219 -233.53433 0 1276900 -233.53433 -233.53433 0.53296224 0.16565479 1.1427036 0.29052831 -233.53433 0 1277000 -233.53433 -233.53433 0.21355763 0.15138739 0.016729918 0.47255558 -233.53433 0 1277100 -233.53433 -233.53433 0.011558982 0.038406225 0.14167347 -0.14540275 -233.53433 0 1277200 -233.53433 -233.53433 -0.018307654 -0.012331685 -0.0018529818 -0.040738296 -233.53433 0 1277300 -233.53433 -233.53433 0.0016309748 0.0011744222 0.0012236647 0.0024948374 -233.53433 0 1277400 -233.53433 -233.53433 2.8543956e-06 1.1196551e-05 -8.3488473e-06 5.7154829e-06 -233.53433 0 1277500 -233.53433 -233.53433 4.2303345e-07 5.0333684e-07 4.2016298e-07 3.4560054e-07 -233.53433 0 1277566 -233.53433 -233.53433 5.5113202e-08 9.3560718e-08 2.0516973e-08 5.1261916e-08 -233.53433 0 Loop time of 14.056 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 = -233.529510845 -233.534329638 -233.534329638 Force two-norm initial, final = 0.977817 2.42579e-10 Force max component initial, final = 0.936849 2.04345e-10 Final line search alpha, max atom move = 1 2.04345e-10 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.135 | 12.135 | 12.135 | 0.0 | 86.33 Neigh | 0.5189 | 0.5189 | 0.5189 | 0.0 | 3.69 Comm | 0.27354 | 0.27354 | 0.27354 | 0.0 | 1.95 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.018297 | 0.018297 | 0.018297 | 0.0 | 0.13 Other | | 1.11 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277566 -233.41278 -233.41278 120.81386 -82.323581 -47.193011 491.95816 -233.41278 0 1277600 -233.41857 -233.41857 -10.593573 25.007229 -1.9916419 -54.796306 -233.41857 0 1277700 -233.41894 -233.41894 0.25327963 -0.08867126 -0.74021402 1.5887242 -233.41894 0 1277800 -233.41895 -233.41895 -0.73505929 -0.75033238 -0.80699584 -0.64784964 -233.41895 0 1277900 -233.41895 -233.41895 0.29543526 0.28103209 0.37155424 0.23371946 -233.41895 0 1278000 -233.41895 -233.41895 0.2013658 0.49606266 0.018599409 0.089435336 -233.41895 0 1278100 -233.41895 -233.41895 0.0014445532 0.0033999155 0.00087788534 5.5858783e-05 -233.41895 0 1278200 -233.41895 -233.41895 0.00058889417 -0.0014504886 0.0023367905 0.0008803806 -233.41895 0 1278300 -233.41895 -233.41895 1.0469159e-07 2.6980838e-07 -2.9661618e-07 3.4088258e-07 -233.41895 0 1278400 -233.41895 -233.41895 -5.8616502e-09 -4.039693e-10 -3.1990506e-09 -1.3981931e-08 -233.41895 0 1278500 -233.41895 -233.41895 -1.6097351e-09 -1.6740886e-09 -2.1841088e-09 -9.7100783e-10 -233.41895 0 1278521 -233.41895 -233.41895 -6.5847907e-10 -2.9600084e-10 2.0618925e-09 -3.7413289e-09 -233.41895 0 Loop time of 13.154 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.412776331 -233.418948886 -233.418948886 Force two-norm initial, final = 1.1239 9.44604e-12 Force max component initial, final = 1.07433 8.16882e-12 Final line search alpha, max atom move = 1 8.16882e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.386 | 11.386 | 11.386 | 0.0 | 86.56 Neigh | 0.46967 | 0.46967 | 0.46967 | 0.0 | 3.57 Comm | 0.33508 | 0.33508 | 0.33508 | 0.0 | 2.55 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.001992 | 0.001992 | 0.001992 | 0.0 | 0.02 Other | | 0.9607 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 Neighbor list builds = 86 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 : 1278521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278521 -233.29204 -233.29204 124.90099 -113.26727 -35.482406 523.45265 -233.29204 0 1278600 -233.29867 -233.29867 -5.3313499 3.962349 -18.204932 -1.7514666 -233.29867 0 1278700 -233.29881 -233.29881 0.025540023 0.13854784 0.15505129 -0.21697906 -233.29881 0 1278800 -233.29881 -233.29881 0.16418353 0.32385032 -0.3428372 0.51153748 -233.29881 0 1278900 -233.29881 -233.29881 -0.025584165 -0.072270378 0.49581802 -0.50030014 -233.29881 0 1279000 -233.29881 -233.29881 -0.079891626 -0.042802123 -0.11504286 -0.081829896 -233.29881 0 1279100 -233.29881 -233.29881 -0.0078278804 -0.059347775 0.066896691 -0.031032557 -233.29881 0 1279200 -233.29881 -233.29881 -0.0023626491 0.0069744201 0.00069682305 -0.01475919 -233.29881 0 1279300 -233.29881 -233.29881 0.00016127286 0.00031952294 3.6938494e-05 0.00012735713 -233.29881 0 1279400 -233.29881 -233.29881 2.5338111e-07 -1.0294211e-06 -1.3845386e-07 1.9280182e-06 -233.29881 0 1279500 -233.29881 -233.29881 -8.2573046e-08 -1.80576e-08 4.4971049e-08 -2.7463259e-07 -233.29881 0 1279568 -233.29881 -233.29881 5.3874138e-10 -4.2207399e-10 -2.4456528e-09 4.4839509e-09 -233.29881 0 Loop time of 14.7205 on 1 procs for 1047 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 = -233.292039372 -233.298811956 -233.298811956 Force two-norm initial, final = 1.20324 1.61116e-11 Force max component initial, final = 1.14348 9.79349e-12 Final line search alpha, max atom move = 1 9.79349e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.563 | 12.563 | 12.563 | 0.0 | 85.34 Neigh | 0.70376 | 0.70376 | 0.70376 | 0.0 | 4.78 Comm | 0.62502 | 0.62502 | 0.62502 | 0.0 | 4.25 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.0021663 | 0.0021663 | 0.0021663 | 0.0 | 0.01 Other | | 0.8262 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 Neighbor list builds = 118 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 : 1279568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279568 -233.17411 -233.17411 124.07244 -128.75529 -22.099863 523.07247 -233.17411 0 1279600 -233.18008 -233.18008 -4.0462675 -11.463729 4.9816132 -5.6566864 -233.18008 0 1279700 -233.18072 -233.18072 3.7170507 21.94405 -5.2899584 -5.5029391 -233.18072 0 1279800 -233.18074 -233.18074 0.010941555 -0.043947587 0.10962227 -0.032850022 -233.18074 0 1279900 -233.18074 -233.18074 0.0053477642 -0.087629084 0.35528375 -0.25161137 -233.18074 0 1280000 -233.18074 -233.18074 -0.00021812141 -0.0071803381 -0.0087585391 0.015284513 -233.18074 0 1280100 -233.18074 -233.18074 -0.0018402828 -0.0011328539 -0.0040398435 -0.00034815091 -233.18074 0 1280177 -233.18074 -233.18074 1.451932e-05 -3.7434839e-05 -0.00023857961 0.00031957241 -233.18074 0 Loop time of 8.86348 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.174109287 -233.180736128 -233.180736128 Force two-norm initial, final = 1.20817 1.9725e-06 Force max component initial, final = 1.14305 6.98243e-07 Final line search alpha, max atom move = 1 6.98243e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5628 | 7.5628 | 7.5628 | 0.0 | 85.33 Neigh | 0.60185 | 0.60185 | 0.60185 | 0.0 | 6.79 Comm | 0.23393 | 0.23393 | 0.23393 | 0.0 | 2.64 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.01 Other | | 0.4634 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280177 -233.2149 -233.2149 -32.495672 3.4406785 42.941234 -143.86893 -233.2149 0 1280200 -233.21539 -233.21539 5.5897332 3.9431121 -7.3930314 20.219119 -233.21539 0 1280300 -233.21544 -233.21544 -0.30477825 1.2331705 1.6460342 -3.7935394 -233.21544 0 1280400 -233.21544 -233.21544 0.30605415 -0.68869268 0.40865806 1.1981971 -233.21544 0 1280500 -233.21544 -233.21544 -0.090842136 0.97848687 -0.57613448 -0.6748788 -233.21544 0 1280600 -233.21544 -233.21544 0.05293914 0.17989786 0.087496823 -0.10857726 -233.21544 0 1280690 -233.21544 -233.21544 0.00040149575 0.0011099694 0.0015530166 -0.0014584987 -233.21544 0 Loop time of 7.38903 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.214901127 -233.215440598 -233.215440598 Force two-norm initial, final = 0.336432 5.5436e-06 Force max component initial, final = 0.314504 3.39446e-06 Final line search alpha, max atom move = 1 3.39446e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1771 | 6.1771 | 6.1771 | 0.0 | 83.60 Neigh | 0.49354 | 0.49354 | 0.49354 | 0.0 | 6.68 Comm | 0.2101 | 0.2101 | 0.2101 | 0.0 | 2.84 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.01 Other | | 0.507 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 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 : 1280690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280690 -233.10185 -233.10185 116.86792 -131.05446 -4.2896479 485.94786 -233.10185 0 1280700 -233.10629 -233.10629 8.2695994 32.255882 -56.862059 49.414976 -233.10629 0 1280800 -233.10748 -233.10748 1.1663991 1.2727244 1.3112587 0.91521416 -233.10748 0 1280900 -233.1075 -233.1075 0.8781803 0.52478649 1.0972732 1.0124812 -233.1075 0 1281000 -233.1075 -233.1075 -0.12922571 -0.43400759 -0.89518096 0.94151142 -233.1075 0 1281100 -233.10751 -233.10751 0.023848852 0.13010832 0.0080938534 -0.066655615 -233.10751 0 1281200 -233.10751 -233.10751 -0.0060271236 -0.21422993 0.030883601 0.16526496 -233.10751 0 1281300 -233.10751 -233.10751 -9.8491254e-05 -0.0037522634 -0.012471286 0.015928076 -233.10751 0 1281400 -233.10751 -233.10751 0.041051353 0.039128524 0.043404136 0.040621397 -233.10751 0 1281479 -233.10751 -233.10751 -0.0006763191 0.00039848479 -0.0015954701 -0.00083197198 -233.10751 0 Loop time of 11.089 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.101854683 -233.107505079 -233.107505079 Force two-norm initial, final = 1.12729 4.28645e-06 Force max component initial, final = 1.0622 3.48835e-06 Final line search alpha, max atom move = 1 3.48835e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5006 | 9.5006 | 9.5006 | 0.0 | 85.68 Neigh | 0.54649 | 0.54649 | 0.54649 | 0.0 | 4.93 Comm | 0.22137 | 0.22137 | 0.22137 | 0.0 | 2.00 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0015922 | 0.0015922 | 0.0015922 | 0.0 | 0.01 Other | | 0.8186 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 97 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281479 -233.00534 -233.00534 106.11299 -126.20858 0.29685822 444.2507 -233.00534 0 1281500 -233.00935 -233.00935 -19.789486 -6.3355026 -11.80799 -41.224967 -233.00935 0 1281600 -233.00996 -233.00996 0.2067036 0.32728655 0.58454973 -0.29172546 -233.00996 0 1281700 -233.00996 -233.00996 0.050692503 -0.48995435 0.42148033 0.22055153 -233.00996 0 1281800 -233.00996 -233.00996 0.15972733 0.01315877 0.064887204 0.401136 -233.00996 0 1281900 -233.00996 -233.00996 0.029950499 0.037126448 0.19564176 -0.14291671 -233.00996 0 1282000 -233.00996 -233.00996 0.014879203 0.018465989 0.022117377 0.0040542447 -233.00996 0 1282100 -233.00996 -233.00996 0.0010459875 0.00089686755 0.0038481771 -0.0016070822 -233.00996 0 1282200 -233.00996 -233.00996 8.3724685e-05 -0.00066565711 0.00080820764 0.00010862352 -233.00996 0 1282300 -233.00996 -233.00996 -1.3293408e-08 2.3223305e-07 1.3064263e-07 -4.027559e-07 -233.00996 0 1282387 -233.00996 -233.00996 -9.7630984e-10 -1.1739951e-09 -7.6134358e-10 -9.935908e-10 -233.00996 0 Loop time of 12.5445 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 = -233.00533831 -233.009959786 -233.009959786 Force two-norm initial, final = 1.03407 4.65881e-12 Force max component initial, final = 0.971393 2.56831e-12 Final line search alpha, max atom move = 1 2.56831e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.824 | 10.824 | 10.824 | 0.0 | 86.28 Neigh | 0.44253 | 0.44253 | 0.44253 | 0.0 | 3.53 Comm | 0.37313 | 0.37313 | 0.37313 | 0.0 | 2.97 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.00 Modify | 0.0018115 | 0.0018115 | 0.0018115 | 0.0 | 0.01 Other | | 0.903 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27647 ave 27647 max 27647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27647 Ave neighs/atom = 238.336 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282387 -232.92202 -232.92202 95.567879 -107.52594 4.2457585 389.98382 -232.92202 0 1282400 -232.9248 -232.9248 19.581121 48.850358 -5.4610488 15.354054 -232.9248 0 1282500 -232.92551 -232.92551 0.92870114 -1.2499044 2.4187025 1.6173053 -232.92551 0 1282600 -232.92552 -232.92552 -0.54161646 -1.4545599 -0.10624133 -0.064048181 -232.92552 0 1282700 -232.92553 -232.92553 -0.58886374 -1.521249 -1.3786135 1.1332712 -232.92553 0 1282800 -232.92553 -232.92553 -0.080718152 -0.24885583 0.25815672 -0.25145535 -232.92553 0 1282900 -232.92553 -232.92553 -0.074392185 -0.33068453 0.25243332 -0.14492535 -232.92553 0 1283000 -232.92553 -232.92553 -0.010397868 0.025053699 -0.0062116684 -0.050035635 -232.92553 0 1283100 -232.92553 -232.92553 -0.030184729 -0.018678873 0.00051730313 -0.072392616 -232.92553 0 1283200 -232.92553 -232.92553 -2.617407e-06 7.8769594e-06 2.4342665e-05 -4.0071845e-05 -232.92553 0 1283300 -232.92553 -232.92553 -7.6978751e-09 -2.8272984e-08 -2.3035151e-08 2.8214509e-08 -232.92553 0 1283318 -232.92553 -232.92553 3.7543931e-08 -1.8797515e-08 8.0585784e-08 5.0843523e-08 -232.92553 0 Loop time of 13.0213 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.922015559 -232.925527371 -232.925527371 Force two-norm initial, final = 0.905705 2.14524e-10 Force max component initial, final = 0.853006 1.76303e-10 Final line search alpha, max atom move = 1 1.76303e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.281 | 11.281 | 11.281 | 0.0 | 86.64 Neigh | 0.58082 | 0.58082 | 0.58082 | 0.0 | 4.46 Comm | 0.37296 | 0.37296 | 0.37296 | 0.0 | 2.86 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.0018656 | 0.0018656 | 0.0018656 | 0.0 | 0.01 Other | | 0.7841 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27729 ave 27729 max 27729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27729 Ave neighs/atom = 239.043 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 : 1283318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283318 -232.85379 -232.85379 77.279688 -95.901907 4.5105246 323.23045 -232.85379 0 1283400 -232.85615 -232.85615 -2.7661632 -2.5195175 -3.1925524 -2.5864197 -232.85615 0 1283500 -232.85617 -232.85617 -0.1773279 -1.2651184 0.093982961 0.63915178 -232.85617 0 1283600 -232.85618 -232.85618 -0.029048873 -0.61253726 0.042237279 0.48315336 -232.85618 0 1283700 -232.85618 -232.85618 -0.4293341 -0.41595588 -0.54239002 -0.3296564 -232.85618 0 1283800 -232.85618 -232.85618 0.0015830859 -0.016580698 0.021529763 -0.00019980816 -232.85618 0 1283900 -232.85618 -232.85618 0.0013930029 0.00043097653 -0.00011873238 0.0038667646 -232.85618 0 1284000 -232.85618 -232.85618 -8.4068043e-05 -5.0212001e-05 -0.00026861727 6.6625145e-05 -232.85618 0 1284100 -232.85618 -232.85618 -3.7814722e-09 -2.2388097e-08 2.0683082e-08 -9.6394013e-09 -232.85618 0 1284155 -232.85618 -232.85618 2.7887103e-09 3.0745587e-09 2.3268034e-09 2.9647687e-09 -232.85618 0 Loop time of 11.6391 on 1 procs for 837 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.853785756 -232.856175545 -232.856175545 Force two-norm initial, final = 0.754511 1.43376e-11 Force max component initial, final = 0.707204 6.72931e-12 Final line search alpha, max atom move = 1 6.72931e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.117 | 10.117 | 10.117 | 0.0 | 86.92 Neigh | 0.45995 | 0.45995 | 0.45995 | 0.0 | 3.95 Comm | 0.39851 | 0.39851 | 0.39851 | 0.0 | 3.42 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0017078 | 0.0017078 | 0.0017078 | 0.0 | 0.01 Other | | 0.662 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27734 ave 27734 max 27734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27734 Ave neighs/atom = 239.086 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 : 1284155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284155 -232.80164 -232.80164 60.938711 -72.83238 6.5228307 249.12568 -232.80164 0 1284200 -232.80297 -232.80297 -0.63359281 -1.9390569 -1.7318908 1.7701693 -232.80297 0 1284300 -232.80306 -232.80306 -0.0020246056 -0.013959556 0.089779067 -0.081893328 -232.80306 0 1284400 -232.80306 -232.80306 0.27151633 0.33444359 0.097535492 0.38256989 -232.80306 0 1284500 -232.80306 -232.80306 -0.037151884 0.017118244 0.12349229 -0.25206619 -232.80306 0 1284600 -232.80306 -232.80306 -0.11703536 -0.13172976 -0.086126949 -0.13324938 -232.80306 0 1284700 -232.80306 -232.80306 0.0021000741 0.0027695926 -0.0024460065 0.0059766364 -232.80306 0 1284800 -232.80306 -232.80306 0.0021292706 0.0035491516 0.010216723 -0.007378063 -232.80306 0 1284900 -232.80306 -232.80306 3.4939451e-07 1.492733e-05 1.4371936e-05 -2.8251082e-05 -232.80306 0 1285000 -232.80306 -232.80306 1.0393119e-08 1.5545634e-07 7.6974355e-08 -2.0125134e-07 -232.80306 0 1285100 -232.80306 -232.80306 -5.7847819e-09 -1.9890755e-08 8.7130962e-09 -6.1766874e-09 -232.80306 0 1285101 -232.80306 -232.80306 1.1087946e-08 1.7515077e-09 1.3746081e-08 1.776625e-08 -232.80306 0 Loop time of 13.1632 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.801641896 -232.803064736 -232.803064736 Force two-norm initial, final = 0.580984 4.96407e-11 Force max component initial, final = 0.545201 3.88794e-11 Final line search alpha, max atom move = 1 3.88794e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.593 | 11.593 | 11.593 | 0.0 | 88.07 Neigh | 0.40627 | 0.40627 | 0.40627 | 0.0 | 3.09 Comm | 0.3959 | 0.3959 | 0.3959 | 0.0 | 3.01 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.0018771 | 0.0018771 | 0.0018771 | 0.0 | 0.01 Other | | 0.7662 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27696 ave 27696 max 27696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27696 Ave neighs/atom = 238.759 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 : 1285101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285101 -232.76627 -232.76627 41.90976 -52.192874 5.5859927 172.33616 -232.76627 0 1285200 -232.76693 -232.76693 0.29709952 -0.59593575 0.26696844 1.2202659 -232.76693 0 1285300 -232.76694 -232.76694 -0.014033359 0.23504214 0.050824015 -0.32796623 -232.76694 0 1285400 -232.76694 -232.76694 0.081322475 0.072682957 -0.10759249 0.27887696 -232.76694 0 1285500 -232.76694 -232.76694 -0.00030148065 -0.00069790561 -0.001896087 0.0016895507 -232.76694 0 1285600 -232.76694 -232.76694 -0.00029869556 -0.00055760093 -0.00038837485 4.9889109e-05 -232.76694 0 1285700 -232.76694 -232.76694 -1.3135201e-06 -1.2597286e-05 -8.4330997e-06 1.7089825e-05 -232.76694 0 1285774 -232.76694 -232.76694 -9.5949734e-08 -1.3892193e-06 1.3589109e-06 -2.5754079e-07 -232.76694 0 Loop time of 9.26793 on 1 procs for 673 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 = -232.766265036 -232.766936434 -232.766936434 Force two-norm initial, final = 0.402906 4.63601e-09 Force max component initial, final = 0.377225 3.04143e-09 Final line search alpha, max atom move = 1 3.04143e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3428 | 8.3428 | 8.3428 | 0.0 | 90.02 Neigh | 0.21426 | 0.21426 | 0.21426 | 0.0 | 2.31 Comm | 0.29276 | 0.29276 | 0.29276 | 0.0 | 3.16 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.00 Modify | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 0.02 Other | | 0.4165 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27702 ave 27702 max 27702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27702 Ave neighs/atom = 238.81 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285774 -232.74779 -232.74779 24.499776 -25.489887 3.151009 95.838205 -232.74779 0 1285800 -232.74797 -232.74797 2.5018712 1.4054317 -1.4830853 7.5832672 -232.74797 0 1285900 -232.74799 -232.74799 -2.0234803 -3.2376433 -1.113094 -1.7197037 -232.74799 0 1286000 -232.74799 -232.74799 -0.35224555 -0.51532354 -0.50399621 -0.037416891 -232.74799 0 1286100 -232.74799 -232.74799 0.068535724 0.22012338 -0.13167076 0.11715456 -232.74799 0 1286200 -232.74799 -232.74799 0.00106314 0.00096805955 0.0022688176 -4.7457228e-05 -232.74799 0 1286300 -232.74799 -232.74799 0.0002828438 0.0019448189 -0.00083595383 -0.00026033364 -232.74799 0 1286400 -232.74799 -232.74799 0.0001142361 0.00016662217 0.00071869994 -0.00054261382 -232.74799 0 1286500 -232.74799 -232.74799 -9.5082122e-06 -1.1277323e-05 -1.8025731e-05 7.7841744e-07 -232.74799 0 1286579 -232.74799 -232.74799 3.2757916e-08 4.9645685e-08 2.8000096e-08 2.0627966e-08 -232.74799 0 Loop time of 10.9553 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 = -232.747791088 -232.747994823 -232.747994823 Force two-norm initial, final = 0.221672 1.32866e-10 Force max component initial, final = 0.209808 1.08695e-10 Final line search alpha, max atom move = 1 1.08695e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.703 | 9.703 | 9.703 | 0.0 | 88.57 Neigh | 0.11107 | 0.11107 | 0.11107 | 0.0 | 1.01 Comm | 0.39696 | 0.39696 | 0.39696 | 0.0 | 3.62 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0016112 | 0.0016112 | 0.0016112 | 0.0 | 0.01 Other | | 0.7423 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27666 ave 27666 max 27666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27666 Ave neighs/atom = 238.5 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 : 1286579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286579 -232.74649 -232.74649 6.8475552 2.1965801 3.4148884 14.931197 -232.74649 0 1286600 -232.74651 -232.74651 1.4890394 1.8860562 0.54644248 2.0346196 -232.74651 0 1286700 -232.74651 -232.74651 -0.016961531 -0.11455379 0.0097386723 0.05393053 -232.74651 0 1286800 -232.74651 -232.74651 0.018707764 0.021310823 0.016614168 0.018198301 -232.74651 0 1286900 -232.74651 -232.74651 3.917236e-05 -0.00023473105 -7.5310183e-05 0.00042755832 -232.74651 0 1287000 -232.74651 -232.74651 7.8448296e-08 3.6116302e-06 -2.6185877e-06 -7.5769757e-07 -232.74651 0 1287100 -232.74651 -232.74651 -3.5078455e-09 -2.5801159e-09 -8.3036697e-09 3.6024914e-10 -232.74651 0 1287117 -232.74651 -232.74651 -3.3659816e-10 2.2928744e-10 5.8663616e-10 -1.8257181e-09 -232.74651 0 Loop time of 7.2539 on 1 procs for 538 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 = -232.746494754 -232.746507918 -232.746507918 Force two-norm initial, final = 0.0356986 4.83305e-12 Force max component initial, final = 0.0326897 3.99717e-12 Final line search alpha, max atom move = 1 3.99717e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6638 | 6.6638 | 6.6638 | 0.0 | 91.86 Neigh | 0.06637 | 0.06637 | 0.06637 | 0.0 | 0.91 Comm | 0.12789 | 0.12789 | 0.12789 | 0.0 | 1.76 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.01 Other | | 0.3946 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287117 -232.76233 -232.76233 -14.812266 24.364136 -1.6101343 -67.190798 -232.76233 0 1287200 -232.76246 -232.76246 0.039616902 -2.7396923 1.7679511 1.0905919 -232.76246 0 1287300 -232.76246 -232.76246 -0.053613578 -0.16463992 0.16704867 -0.16324947 -232.76246 0 1287400 -232.76246 -232.76246 0.44593216 0.1911865 0.52161134 0.62499865 -232.76246 0 1287500 -232.76247 -232.76247 -0.0010224105 -0.020642442 -0.057076043 0.074651253 -232.76247 0 1287600 -232.76247 -232.76247 0.0043494508 0.030037153 0.026150063 -0.043138863 -232.76247 0 1287700 -232.76247 -232.76247 7.2052388e-05 -2.2641125e-05 2.8063692e-05 0.0002107346 -232.76247 0 1287777 -232.76247 -232.76247 -3.3949737e-06 -6.0632483e-05 4.1450115e-05 8.9974462e-06 -232.76247 0 Loop time of 9.04821 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.762331051 -232.762465217 -232.762465217 Force two-norm initial, final = 0.160708 1.73445e-07 Force max component initial, final = 0.147107 1.32737e-07 Final line search alpha, max atom move = 1 1.32737e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8753 | 7.8753 | 7.8753 | 0.0 | 87.04 Neigh | 0.2329 | 0.2329 | 0.2329 | 0.0 | 2.57 Comm | 0.3002 | 0.3002 | 0.3002 | 0.0 | 3.32 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0013304 | 0.0013304 | 0.0013304 | 0.0 | 0.01 Other | | 0.6383 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27675 ave 27675 max 27675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27675 Ave neighs/atom = 238.578 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 : 1287777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287777 -232.7951 -232.7951 -35.809074 45.645682 -1.3336373 -151.73927 -232.7951 0 1287800 -232.79558 -232.79558 -1.5420731 -5.9784243 1.038224 0.31398097 -232.79558 0 1287900 -232.79564 -232.79564 -0.44645598 -1.9344405 -2.8260027 3.4210752 -232.79564 0 1288000 -232.79564 -232.79564 -0.70666857 -0.090346423 -1.0224583 -1.0072009 -232.79564 0 1288100 -232.79565 -232.79565 -0.43779443 0.17031776 -0.26300952 -1.2206915 -232.79565 0 1288200 -232.79565 -232.79565 -0.66337273 -0.51005489 -1.1544801 -0.32558323 -232.79565 0 1288300 -232.79565 -232.79565 0.00084197092 0.00082875277 0.0090786339 -0.007381474 -232.79565 0 1288400 -232.79565 -232.79565 9.8147685e-05 6.3610241e-05 0.00082868534 -0.00059785252 -232.79565 0 1288500 -232.79565 -232.79565 -4.8202584e-07 -0.00012040045 0.00011821054 7.4383787e-07 -232.79565 0 1288600 -232.79565 -232.79565 -8.1879326e-09 -7.5964902e-09 -3.3620959e-09 -1.3605212e-08 -232.79565 0 1288617 -232.79565 -232.79565 -1.0341179e-08 -3.5357191e-09 -7.078445e-09 -2.0409373e-08 -232.79565 0 Loop time of 11.5591 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.795096167 -232.795652149 -232.795652149 Force two-norm initial, final = 0.354559 5.8878e-11 Force max component initial, final = 0.332199 4.46827e-11 Final line search alpha, max atom move = 1 4.46827e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.994 | 9.994 | 9.994 | 0.0 | 86.46 Neigh | 0.2425 | 0.2425 | 0.2425 | 0.0 | 2.10 Comm | 0.37576 | 0.37576 | 0.37576 | 0.0 | 3.25 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0017028 | 0.0017028 | 0.0017028 | 0.0 | 0.01 Other | | 0.9448 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 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 : 1288617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288617 -232.84463 -232.84463 -56.218394 65.836598 -8.6394073 -225.85237 -232.84463 0 1288700 -232.84586 -232.84586 -5.3859081 -3.8959669 -0.21858755 -12.04317 -232.84586 0 1288800 -232.84587 -232.84587 -0.10275656 0.58533722 0.92556484 -1.8191717 -232.84587 0 1288900 -232.84587 -232.84587 0.15296582 0.30948133 0.065777565 0.083638567 -232.84587 0 1288977 -232.84587 -232.84587 0.00051657862 0.0017888279 -0.00053625631 0.00029716424 -232.84587 0 Loop time of 5.25599 on 1 procs for 360 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.84463202 -232.845869789 -232.845869789 Force two-norm initial, final = 0.526778 1.93033e-05 Force max component initial, final = 0.494393 5.10477e-06 Final line search alpha, max atom move = 1 5.10477e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2727 | 4.2727 | 4.2727 | 0.0 | 81.29 Neigh | 0.3899 | 0.3899 | 0.3899 | 0.0 | 7.42 Comm | 0.20447 | 0.20447 | 0.20447 | 0.0 | 3.89 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.01 Other | | 0.3881 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27734 ave 27734 max 27734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27734 Ave neighs/atom = 239.086 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 : 1288977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288977 -232.91037 -232.91037 -72.899268 85.679758 -4.7400072 -299.63755 -232.91037 0 1289000 -232.91225 -232.91225 -8.7362722 -16.213819 11.183463 -21.17846 -232.91225 0 1289100 -232.91251 -232.91251 0.42861032 -2.2820282 -0.84967649 4.4175357 -232.91251 0 1289200 -232.91252 -232.91252 -0.08892978 0.2439165 0.086251354 -0.59695719 -232.91252 0 1289300 -232.91252 -232.91252 -0.35035838 -0.75839388 -0.038307758 -0.25437349 -232.91252 0 1289400 -232.91252 -232.91252 0.06615828 -0.12608989 0.29378965 0.030775077 -232.91252 0 1289500 -232.91252 -232.91252 0.001961161 0.0025183905 0.0014448702 0.0019202222 -232.91252 0 1289600 -232.91252 -232.91252 3.5447181e-05 0.00028260442 0.00018028422 -0.0003565471 -232.91252 0 1289640 -232.91252 -232.91252 6.4415854e-06 0.0004710679 -0.00048966206 3.7918915e-05 -232.91252 0 Loop time of 9.64072 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.910374035 -232.91252351 -232.91252351 Force two-norm initial, final = 0.696945 1.51328e-06 Force max component initial, final = 0.655787 1.07148e-06 Final line search alpha, max atom move = 1 1.07148e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8531 | 7.8531 | 7.8531 | 0.0 | 81.46 Neigh | 0.74177 | 0.74177 | 0.74177 | 0.0 | 7.69 Comm | 0.31471 | 0.31471 | 0.31471 | 0.0 | 3.26 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.021803 | 0.021803 | 0.021803 | 0.0 | 0.23 Other | | 0.7091 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27753 ave 27753 max 27753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27753 Ave neighs/atom = 239.25 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289640 -232.99135 -232.99135 -88.796758 97.036607 -3.7089353 -359.71795 -232.99135 0 1289700 -232.99442 -232.99442 -7.8789813 20.839487 -17.069475 -27.406956 -232.99442 0 1289800 -232.99454 -232.99454 -0.026021454 -0.024396052 0.047875463 -0.10154377 -232.99454 0 1289900 -232.99454 -232.99454 0.010325546 0.016790848 -0.010167946 0.024353735 -232.99454 0 1290000 -232.99454 -232.99454 0.02625394 0.035915 0.064040931 -0.021194109 -232.99454 0 1290100 -232.99454 -232.99454 0.065210981 0.051593238 0.14789337 -0.0038536669 -232.99454 0 1290200 -232.99454 -232.99454 0.0063976182 -0.0057663296 0.021479925 0.0034792595 -232.99454 0 1290300 -232.99454 -232.99454 -3.3782285e-05 0.00019855749 -0.00083953194 0.0005396276 -232.99454 0 1290400 -232.99454 -232.99454 -0.00027461045 -0.00022917536 -0.000321822 -0.00027283399 -232.99454 0 1290500 -232.99454 -232.99454 -6.2215347e-08 -1.7990446e-07 6.8057869e-08 -7.4799452e-08 -232.99454 0 1290600 -232.99454 -232.99454 4.047896e-09 5.1939599e-09 5.7161343e-09 1.2335937e-09 -232.99454 0 1290664 -232.99454 -232.99454 1.1832625e-10 -1.7393526e-09 7.3490471e-10 1.3594267e-09 -232.99454 0 Loop time of 14.4132 on 1 procs for 1024 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.991347938 -232.994543452 -232.994543452 Force two-norm initial, final = 0.833573 6.71739e-12 Force max component initial, final = 0.787089 3.80418e-12 Final line search alpha, max atom move = 1 3.80418e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.555 | 12.555 | 12.555 | 0.0 | 87.11 Neigh | 0.59033 | 0.59033 | 0.59033 | 0.0 | 4.10 Comm | 0.33694 | 0.33694 | 0.33694 | 0.0 | 2.34 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.0020549 | 0.0020549 | 0.0020549 | 0.0 | 0.01 Other | | 0.9286 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27645 ave 27645 max 27645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27645 Ave neighs/atom = 238.319 Neighbor list builds = 113 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290664 -233.086 -233.086 -99.067684 110.97551 -1.2912878 -406.88727 -233.086 0 1290700 -233.08995 -233.08995 29.821277 46.085516 39.988949 3.3893671 -233.08995 0 1290800 -233.09024 -233.09024 0.75529421 -0.16897658 -0.21835314 2.6532123 -233.09024 0 1290900 -233.09024 -233.09024 0.094963032 0.12403071 -0.039634321 0.2004927 -233.09024 0 1291000 -233.09024 -233.09024 0.012305801 0.12342965 -0.024575972 -0.061936279 -233.09024 0 1291100 -233.09024 -233.09024 0.001367331 0.002279212 0.0011839731 0.00063880806 -233.09024 0 1291200 -233.09024 -233.09024 3.84523e-05 7.9880244e-05 0.0001036544 -6.8177743e-05 -233.09024 0 1291263 -233.09024 -233.09024 -2.5608357e-07 -1.5357252e-06 2.9768689e-06 -2.2093944e-06 -233.09024 0 Loop time of 8.55247 on 1 procs for 599 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.08599559 -233.090240637 -233.090240637 Force two-norm initial, final = 0.943945 9.00377e-09 Force max component initial, final = 0.890031 6.51004e-09 Final line search alpha, max atom move = 1 6.51004e-09 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3186 | 7.3186 | 7.3186 | 0.0 | 85.57 Neigh | 0.42667 | 0.42667 | 0.42667 | 0.0 | 4.99 Comm | 0.27086 | 0.27086 | 0.27086 | 0.0 | 3.17 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.01 Other | | 0.5348 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27651 ave 27651 max 27651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27651 Ave neighs/atom = 238.371 Neighbor list builds = 87 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291263 -233.19173 -233.19173 -103.64458 119.37079 2.8941882 -433.19873 -233.19173 0 1291300 -233.19648 -233.19648 13.390192 10.079555 18.376036 11.714985 -233.19648 0 1291400 -233.19682 -233.19682 -0.82211211 -2.5041296 0.049195965 -0.011402669 -233.19682 0 1291500 -233.19682 -233.19682 -0.81809399 -1.0906756 -0.5637107 -0.79989564 -233.19682 0 1291600 -233.19682 -233.19682 -0.05754196 0.022292339 -0.18474587 -0.010172352 -233.19682 0 1291700 -233.19682 -233.19682 0.1171137 0.15955929 0.021833037 0.16994878 -233.19682 0 1291800 -233.19682 -233.19682 -0.0020689884 -0.0010213868 -0.0041737026 -0.0010118757 -233.19682 0 1291900 -233.19682 -233.19682 0.0084091223 0.011478613 0.0039061406 0.0098426129 -233.19682 0 1291977 -233.19682 -233.19682 -0.0041440471 -0.002199906 -0.0063425904 -0.0038896449 -233.19682 0 Loop time of 10.3188 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.191732189 -233.196823626 -233.196823626 Force two-norm initial, final = 1.00686 1.83994e-05 Force max component initial, final = 0.947273 1.38657e-05 Final line search alpha, max atom move = 1 1.38657e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7921 | 8.7921 | 8.7921 | 0.0 | 85.20 Neigh | 0.58846 | 0.58846 | 0.58846 | 0.0 | 5.70 Comm | 0.28027 | 0.28027 | 0.28027 | 0.0 | 2.72 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0014546 | 0.0014546 | 0.0014546 | 0.0 | 0.01 Other | | 0.6563 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27659 ave 27659 max 27659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27659 Ave neighs/atom = 238.44 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291977 -233.30457 -233.30457 -108.18285 115.77368 10.893253 -451.21549 -233.30457 0 1292000 -233.3097 -233.3097 5.1912946 -5.3396059 22.623793 -1.7103035 -233.3097 0 1292100 -233.31021 -233.31021 14.044009 15.260337 27.792283 -0.92059296 -233.31021 0 1292200 -233.31024 -233.31024 -0.60798167 -1.2773561 0.86514068 -1.4117295 -233.31024 0 1292300 -233.31025 -233.31025 -0.17844872 1.868808 -0.31905031 -2.0851039 -233.31025 0 1292400 -233.31025 -233.31025 0.022907589 0.1388612 -0.096791224 0.026652792 -233.31025 0 1292500 -233.31025 -233.31025 -0.017720355 -0.021697077 -0.014147289 -0.017316699 -233.31025 0 1292600 -233.31025 -233.31025 -0.0011641051 -0.002213593 -0.00068333227 -0.00059538994 -233.31025 0 1292700 -233.31025 -233.31025 -8.2259894e-09 -4.1556255e-08 -7.7861785e-08 9.4740072e-08 -233.31025 0 1292800 -233.31025 -233.31025 1.895738e-10 8.6309641e-09 -3.9963233e-09 -4.0659194e-09 -233.31025 0 1292900 -233.31025 -233.31025 3.9590608e-09 -7.074172e-09 -1.1289066e-09 2.0080261e-08 -233.31025 0 1292988 -233.31025 -233.31025 2.8630287e-09 3.1390639e-09 2.9076057e-09 2.5424165e-09 -233.31025 0 Loop time of 14.2401 on 1 procs for 1011 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.304570115 -233.310251946 -233.310251946 Force two-norm initial, final = 1.04463 1.27645e-11 Force max component initial, final = 0.98633 6.85797e-12 Final line search alpha, max atom move = 1 6.85797e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.338 | 12.338 | 12.338 | 0.0 | 86.64 Neigh | 0.62419 | 0.62419 | 0.62419 | 0.0 | 4.38 Comm | 0.28303 | 0.28303 | 0.28303 | 0.0 | 1.99 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0021269 | 0.0021269 | 0.0021269 | 0.0 | 0.01 Other | | 0.9923 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 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 : 1292988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292988 -233.41924 -233.41924 -110.77237 102.329 19.310848 -453.95696 -233.41924 0 1293000 -233.42388 -233.42388 -4.2188108 -15.433394 -3.111719 5.8886806 -233.42388 0 1293100 -233.42501 -233.42501 -3.2672452 1.0183604 -5.2833453 -5.5367507 -233.42501 0 1293200 -233.42508 -233.42508 -0.66971322 -1.0974613 -0.9906924 0.079014006 -233.42508 0 1293300 -233.42508 -233.42508 2.6813501 2.9403955 3.5072379 1.5964168 -233.42508 0 1293400 -233.42508 -233.42508 0.68791809 0.37514186 0.52884105 1.1597714 -233.42508 0 1293500 -233.42508 -233.42508 -0.0031351259 0.017126403 -0.032531416 0.0059996344 -233.42508 0 1293600 -233.42508 -233.42508 -0.021480715 -0.058606632 -0.038084271 0.032248756 -233.42508 0 1293700 -233.42508 -233.42508 0.0046851045 -0.0042561317 0.019277213 -0.00096576806 -233.42508 0 1293800 -233.42508 -233.42508 -3.3229755e-06 4.6315639e-05 -0.00012675731 7.0472747e-05 -233.42508 0 1293900 -233.42508 -233.42508 1.1324884e-07 -2.7890595e-06 4.5638791e-06 -1.435073e-06 -233.42508 0 1294000 -233.42508 -233.42508 1.4614653e-09 1.7309678e-09 4.8248244e-09 -2.1713963e-09 -233.42508 0 1294100 -233.42508 -233.42508 -7.3285661e-10 -4.6039155e-09 5.7398072e-09 -3.3344615e-09 -233.42508 0 1294111 -233.42508 -233.42508 1.1230987e-08 1.2476533e-08 7.9266005e-09 1.3289829e-08 -233.42508 0 Loop time of 15.8043 on 1 procs for 1123 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.419240045 -233.4250845 -233.4250845 Force two-norm initial, final = 1.04421 4.35321e-11 Force max component initial, final = 0.991981 2.90453e-11 Final line search alpha, max atom move = 1 2.90453e-11 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.481 | 13.481 | 13.481 | 0.0 | 85.30 Neigh | 0.70607 | 0.70607 | 0.70607 | 0.0 | 4.47 Comm | 0.33901 | 0.33901 | 0.33901 | 0.0 | 2.15 Output | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.00 Modify | 0.043195 | 0.043195 | 0.043195 | 0.0 | 0.27 Other | | 1.234 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 Neighbor list builds = 124 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 : 1294111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294111 -233.52925 -233.52925 -102.93243 81.403157 31.523569 -421.724 -233.52925 0 1294200 -233.53438 -233.53438 -0.9840013 -0.85605491 -0.21327368 -1.8826753 -233.53438 0 1294300 -233.53443 -233.53443 0.6452229 -2.4815649 3.3587324 1.0585013 -233.53443 0 1294400 -233.53443 -233.53443 0.35973812 0.64778159 0.27538252 0.15605026 -233.53443 0 1294500 -233.53444 -233.53444 -0.2226919 -0.2076554 0.14730164 -0.60772194 -233.53444 0 1294600 -233.53444 -233.53444 -0.11929549 -0.37005116 0.048473457 -0.036308774 -233.53444 0 1294700 -233.53444 -233.53444 0.0020286165 -0.0025373908 0.002666168 0.0059570722 -233.53444 0 1294800 -233.53444 -233.53444 0.0006180866 0.00039229778 0.00063253428 0.00082942775 -233.53444 0 1294900 -233.53444 -233.53444 4.5937819e-07 -5.3722071e-06 8.9830771e-06 -2.2327353e-06 -233.53444 0 1294926 -233.53444 -233.53444 6.6026174e-07 6.8572742e-07 6.8249685e-07 6.1256094e-07 -233.53444 0 Loop time of 11.5571 on 1 procs for 815 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.529254775 -233.534435624 -233.534435624 Force two-norm initial, final = 0.966428 3.68839e-09 Force max component initial, final = 0.921226 1.49716e-09 Final line search alpha, max atom move = 1 1.49716e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.749 | 9.749 | 9.749 | 0.0 | 84.35 Neigh | 0.52785 | 0.52785 | 0.52785 | 0.0 | 4.57 Comm | 0.30902 | 0.30902 | 0.30902 | 0.0 | 2.67 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.0016367 | 0.0016367 | 0.0016367 | 0.0 | 0.01 Other | | 0.9693 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27637 ave 27637 max 27637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27637 Ave neighs/atom = 238.25 Neighbor list builds = 108 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 : 1294926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294926 -233.62631 -233.62631 -91.163637 47.224291 45.731494 -366.4467 -233.62631 0 1295000 -233.6301 -233.6301 4.6364519 5.9874962 -3.6456369 11.567496 -233.6301 0 1295100 -233.63025 -233.63025 -0.48583578 -0.2379193 -0.30239652 -0.91719151 -233.63025 0 1295200 -233.63026 -233.63026 -0.067941563 -0.11032069 -0.018077007 -0.075426995 -233.63026 0 1295300 -233.63026 -233.63026 -0.0015111897 -0.0023824085 -0.002302766 0.00015160551 -233.63026 0 1295400 -233.63026 -233.63026 -2.9050075e-05 4.6432928e-05 0.00039506049 -0.00052864364 -233.63026 0 1295500 -233.63026 -233.63026 -3.9222601e-07 -1.2854299e-06 -1.0807382e-06 1.1894901e-06 -233.63026 0 1295600 -233.63026 -233.63026 2.0410755e-07 2.92124e-07 8.8005678e-08 2.3219296e-07 -233.63026 0 1295690 -233.63026 -233.63026 1.5631513e-09 7.0520509e-11 1.2792525e-09 3.339681e-09 -233.63026 0 Loop time of 11.0237 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 = -233.626307648 -233.630258545 -233.630258545 Force two-norm initial, final = 0.835777 1.49877e-11 Force max component initial, final = 0.80023 7.29423e-12 Final line search alpha, max atom move = 1 7.29423e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.244 | 9.244 | 9.244 | 0.0 | 83.86 Neigh | 0.7291 | 0.7291 | 0.7291 | 0.0 | 6.61 Comm | 0.38603 | 0.38603 | 0.38603 | 0.0 | 3.50 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.021895 | 0.021895 | 0.021895 | 0.0 | 0.20 Other | | 0.6424 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27646 ave 27646 max 27646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27646 Ave neighs/atom = 238.328 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 : 1295690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295690 -233.70199 -233.70199 -72.691435 5.8802823 63.201251 -287.15584 -233.70199 0 1295700 -233.70389 -233.70389 85.612753 119.03289 57.852061 79.95331 -233.70389 0 1295800 -233.70438 -233.70438 -2.6038206 -5.2172738 1.9374503 -4.5316385 -233.70438 0 1295900 -233.7044 -233.7044 0.09582495 -0.35359588 -0.50602176 1.1470925 -233.7044 0 1296000 -233.7044 -233.7044 -0.018139592 -0.0017289811 -0.029785482 -0.022904312 -233.7044 0 1296100 -233.7044 -233.7044 -0.0053178911 -0.0044044748 -0.005078532 -0.0064706665 -233.7044 0 1296200 -233.7044 -233.7044 -2.8947544e-10 4.6060763e-09 -2.4796283e-09 -2.9948743e-09 -233.7044 0 1296229 -233.7044 -233.7044 6.1127894e-08 5.1542833e-08 5.5379538e-08 7.646131e-08 -233.7044 0 Loop time of 7.79102 on 1 procs for 539 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701993213 -233.704398771 -233.704398771 Force two-norm initial, final = 0.659619 2.35278e-10 Force max component initial, final = 0.62692 1.66953e-10 Final line search alpha, max atom move = 1 1.66953e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5742 | 6.5742 | 6.5742 | 0.0 | 84.38 Neigh | 0.48661 | 0.48661 | 0.48661 | 0.0 | 6.25 Comm | 0.20284 | 0.20284 | 0.20284 | 0.0 | 2.60 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.062202 | 0.062202 | 0.062202 | 0.0 | 0.80 Other | | 0.4649 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27639 ave 27639 max 27639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27639 Ave neighs/atom = 238.267 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 : 1296229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296229 -233.74965 -233.74965 -41.484396 -39.438407 86.137059 -171.15184 -233.74965 0 1296300 -233.75057 -233.75057 -1.4180917 0.56264059 -3.6604234 -1.1564923 -233.75057 0 1296400 -233.7506 -233.7506 -0.20861589 -0.21751227 -0.06428746 -0.34404795 -233.7506 0 1296500 -233.7506 -233.7506 -0.076536852 -0.39074798 -0.068097404 0.22923483 -233.7506 0 1296600 -233.7506 -233.7506 0.0026916693 -0.015614587 0.013032647 0.010656948 -233.7506 0 1296700 -233.7506 -233.7506 0.053290129 0.12473009 -0.0071575413 0.042297833 -233.7506 0 1296800 -233.7506 -233.7506 0.02050749 0.019767411 -0.00083062266 0.042585682 -233.7506 0 1296900 -233.7506 -233.7506 0.0018223151 0.0025543989 0.00054305052 0.0023694959 -233.7506 0 1297000 -233.7506 -233.7506 -0.000408985 -0.00034022277 -0.0002992674 -0.00058746483 -233.7506 0 1297100 -233.7506 -233.7506 -7.1329331e-08 -6.7823514e-08 -7.9118117e-08 -6.7046361e-08 -233.7506 0 1297200 -233.7506 -233.7506 1.2032805e-09 -7.652664e-09 3.4341747e-09 7.8283308e-09 -233.7506 0 1297238 -233.7506 -233.7506 -1.9600607e-10 -4.2109114e-10 -1.1405538e-10 -5.2871676e-11 -233.7506 0 Loop time of 14.1595 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 = -233.749651139 -233.750602867 -233.750602867 Force two-norm initial, final = 0.437497 3.42094e-12 Force max component initial, final = 0.373587 9.1908e-13 Final line search alpha, max atom move = 1 9.1908e-13 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.503 | 12.503 | 12.503 | 0.0 | 88.30 Neigh | 0.54302 | 0.54302 | 0.54302 | 0.0 | 3.83 Comm | 0.352 | 0.352 | 0.352 | 0.0 | 2.49 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.00 Modify | 0.022372 | 0.022372 | 0.022372 | 0.0 | 0.16 Other | | 0.7386 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27643 ave 27643 max 27643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27643 Ave neighs/atom = 238.302 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297238 -233.76603 -233.76603 -13.451528 -89.559529 102.87596 -53.671017 -233.76603 0 1297300 -233.76618 -233.76618 0.06749649 0.4670697 -0.20369208 -0.060888157 -233.76618 0 1297400 -233.76619 -233.76619 0.37335896 1.3834569 0.33449554 -0.59787553 -233.76619 0 1297500 -233.76619 -233.76619 0.010039758 0.01689453 0.025483381 -0.012258636 -233.76619 0 1297600 -233.76619 -233.76619 -0.0037070595 0.022529493 -0.072992937 0.039342266 -233.76619 0 1297700 -233.76619 -233.76619 7.2903454e-05 5.983272e-05 6.5577628e-05 9.3300015e-05 -233.76619 0 1297800 -233.76619 -233.76619 5.0514273e-08 5.1708433e-08 5.5616552e-08 4.4217835e-08 -233.76619 0 1297895 -233.76619 -233.76619 -7.6438818e-09 -1.6000344e-08 3.6460023e-09 -1.0577303e-08 -233.76619 0 Loop time of 8.97539 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.766031901 -233.766185644 -233.766185644 Force two-norm initial, final = 0.321876 4.33574e-11 Force max component initial, final = 0.224531 3.49254e-11 Final line search alpha, max atom move = 1 3.49254e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0515 | 8.0515 | 8.0515 | 0.0 | 89.71 Neigh | 0.18243 | 0.18243 | 0.18243 | 0.0 | 2.03 Comm | 0.25377 | 0.25377 | 0.25377 | 0.0 | 2.83 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.0013213 | 0.0013213 | 0.0013213 | 0.0 | 0.01 Other | | 0.4861 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27635 ave 27635 max 27635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27635 Ave neighs/atom = 238.233 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 : 1297895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297895 -233.7525 -233.7525 12.854865 -128.963 111.98554 55.542053 -233.7525 0 1297900 -233.75263 -233.75263 -22.236635 -8.0674308 3.212865 -61.855339 -233.75263 0 1298000 -233.75268 -233.75268 -2.0370572 -0.64416402 -2.7111836 -2.7558241 -233.75268 0 1298100 -233.75268 -233.75268 0.23033701 0.34097674 -0.18646496 0.53649927 -233.75268 0 1298200 -233.75268 -233.75268 -0.36235291 -0.18535058 -0.76790545 -0.13380269 -233.75268 0 1298300 -233.75268 -233.75268 0.0021316674 0.0076192656 0.0046313133 -0.0058555768 -233.75268 0 1298400 -233.75268 -233.75268 0.0027796299 0.0079220049 0.0020226831 -0.0016057982 -233.75268 0 1298438 -233.75268 -233.75268 0.0016418409 6.814222e-05 0.0024412805 0.0024161 -233.75268 0 Loop time of 7.4509 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.752502724 -233.752679577 -233.752679577 Force two-norm initial, final = 0.393456 7.77378e-06 Force max component initial, final = 0.281457 5.32709e-06 Final line search alpha, max atom move = 1 5.32709e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6833 | 6.6833 | 6.6833 | 0.0 | 89.70 Neigh | 0.11829 | 0.11829 | 0.11829 | 0.0 | 1.59 Comm | 0.1703 | 0.1703 | 0.1703 | 0.0 | 2.29 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.01 Other | | 0.4776 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27624 ave 27624 max 27624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27624 Ave neighs/atom = 238.138 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 : 1298438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298438 -233.71444 -233.71444 39.177794 -154.81639 118.55557 153.7942 -233.71444 0 1298500 -233.71516 -233.71516 1.2573905 -3.9801697 -12.748213 20.500554 -233.71516 0 1298600 -233.71518 -233.71518 -0.094643569 -0.84671638 0.45711927 0.10566641 -233.71518 0 1298700 -233.71518 -233.71518 0.29263103 0.50265944 0.18842878 0.18680488 -233.71518 0 1298800 -233.71518 -233.71518 0.010512042 0.068035042 0.051523479 -0.088022396 -233.71518 0 1298900 -233.71518 -233.71518 -0.093611269 -0.21894636 0.0089341356 -0.070821583 -233.71518 0 1299000 -233.71518 -233.71518 -0.064425081 -0.12928814 0.062461569 -0.12644867 -233.71518 0 1299100 -233.71518 -233.71518 -0.0099190325 0.031226272 -0.01457697 -0.0464064 -233.71518 0 1299200 -233.71518 -233.71518 0.0042197284 0.0071876723 0.0015596999 0.0039118128 -233.71518 0 1299300 -233.71518 -233.71518 7.7129719e-06 9.8799913e-06 4.5330847e-06 8.7258398e-06 -233.71518 0 1299400 -233.71518 -233.71518 2.244011e-08 1.6402992e-07 -1.6670133e-07 6.9991748e-08 -233.71518 0 1299500 -233.71518 -233.71518 -1.4340838e-08 6.9180742e-08 -5.3107492e-08 -5.9095765e-08 -233.71518 0 1299554 -233.71518 -233.71518 1.752304e-09 1.2301233e-09 1.5459424e-09 2.4808464e-09 -233.71518 0 Loop time of 15.4723 on 1 procs for 1116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.714439603 -233.715184735 -233.715184735 Force two-norm initial, final = 0.548201 1.03182e-11 Force max component initial, final = 0.337892 5.41412e-12 Final line search alpha, max atom move = 1 5.41412e-12 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.579 | 13.579 | 13.579 | 0.0 | 87.76 Neigh | 0.48114 | 0.48114 | 0.48114 | 0.0 | 3.11 Comm | 0.38956 | 0.38956 | 0.38956 | 0.0 | 2.52 Output | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.00 Modify | 0.0022776 | 0.0022776 | 0.0022776 | 0.0 | 0.01 Other | | 1.02 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27614 ave 27614 max 27614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27614 Ave neighs/atom = 238.052 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299554 -233.65964 -233.65964 55.173581 -172.67115 117.29795 220.89395 -233.65964 0 1299600 -233.661 -233.661 1.466353 4.594731 -0.38501403 0.18934204 -233.661 0 1299700 -233.66106 -233.66106 -0.41809584 0.78545533 -0.027143831 -2.012599 -233.66106 0 1299800 -233.66106 -233.66106 0.069022522 -0.4300636 1.157534 -0.52040279 -233.66106 0 1299900 -233.66106 -233.66106 0.0010454467 0.0019483296 0.00092059744 0.00026741294 -233.66106 0 1300000 -233.66106 -233.66106 1.2646735e-06 1.2865367e-06 1.3778026e-06 1.1296811e-06 -233.66106 0 1300100 -233.66106 -233.66106 -5.6600093e-09 8.3277266e-09 6.1953667e-10 -2.5927291e-08 -233.66106 0 1300200 -233.66106 -233.66106 8.964882e-10 1.2061402e-08 1.6416783e-08 -2.578872e-08 -233.66106 0 1300228 -233.66106 -233.66106 -1.9736861e-10 8.4359216e-10 3.1483727e-09 -4.5840706e-09 -233.66106 0 Loop time of 9.55138 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.659641934 -233.661062601 -233.661062601 Force two-norm initial, final = 0.673642 2.04288e-11 Force max component initial, final = 0.482155 1.00048e-11 Final line search alpha, max atom move = 1 1.00048e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0689 | 8.0689 | 8.0689 | 0.0 | 84.48 Neigh | 0.48584 | 0.48584 | 0.48584 | 0.0 | 5.09 Comm | 0.23475 | 0.23475 | 0.23475 | 0.0 | 2.46 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0013657 | 0.0013657 | 0.0013657 | 0.0 | 0.01 Other | | 0.7602 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27606 ave 27606 max 27606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27606 Ave neighs/atom = 237.983 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 : 1300228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300228 -233.59647 -233.59647 64.856056 -176.18275 113.75587 256.99505 -233.59647 0 1300300 -233.59829 -233.59829 0.9837901 23.243422 -10.432682 -9.8593698 -233.59829 0 1300400 -233.59832 -233.59832 -1.450234 0.58509859 -1.0302923 -3.9055083 -233.59832 0 1300500 -233.59833 -233.59833 -0.45712296 -1.0342004 0.13964776 -0.47681621 -233.59833 0 1300600 -233.59833 -233.59833 0.014860948 0.014504579 0.013051636 0.01702663 -233.59833 0 1300700 -233.59833 -233.59833 -8.5780557e-06 -0.00012040656 -8.6637979e-05 0.00018131037 -233.59833 0 1300800 -233.59833 -233.59833 3.6873076e-07 3.4690527e-07 1.8914598e-07 5.7014102e-07 -233.59833 0 1300900 -233.59833 -233.59833 3.6643475e-10 -1.9244449e-09 4.0450489e-09 -1.0212998e-09 -233.59833 0 1300978 -233.59833 -233.59833 -7.2113294e-09 -3.8627429e-09 -5.6268131e-09 -1.2144432e-08 -233.59833 0 Loop time of 10.7293 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 = -233.596473118 -233.598326317 -233.598326317 Force two-norm initial, final = 0.736752 3.11705e-11 Force max component initial, final = 0.561032 2.6509e-11 Final line search alpha, max atom move = 1 2.6509e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1709 | 9.1709 | 9.1709 | 0.0 | 85.48 Neigh | 0.57276 | 0.57276 | 0.57276 | 0.0 | 5.34 Comm | 0.28965 | 0.28965 | 0.28965 | 0.0 | 2.70 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.021944 | 0.021944 | 0.021944 | 0.0 | 0.20 Other | | 0.6738 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27782 ave 27782 max 27782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27782 Ave neighs/atom = 239.5 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 : 1300978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300978 -233.53235 -233.53235 64.321797 -169.9382 98.955189 263.9484 -233.53235 0 1301000 -233.53401 -233.53401 3.3605474 6.9354989 7.5409336 -4.3947902 -233.53401 0 1301100 -233.53426 -233.53426 -0.92534347 -1.1284378 -0.55242104 -1.0951716 -233.53426 0 1301200 -233.53426 -233.53426 -0.59601396 -0.29207496 -0.15079036 -1.3451766 -233.53426 0 1301300 -233.53426 -233.53426 -0.037387528 -0.028383336 -0.071620579 -0.012158668 -233.53426 0 1301400 -233.53426 -233.53426 0.0013405226 0.0021671569 0.0024590844 -0.00060467341 -233.53426 0 1301434 -233.53426 -233.53426 -0.0022929139 0.010980915 -0.0074791151 -0.010380542 -233.53426 0 Loop time of 6.6287 on 1 procs for 456 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.532349265 -233.534262667 -233.534262667 Force two-norm initial, final = 0.731902 3.68636e-05 Force max component initial, final = 0.576307 2.39864e-05 Final line search alpha, max atom move = 1 2.39864e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3661 | 5.3661 | 5.3661 | 0.0 | 80.95 Neigh | 0.52091 | 0.52091 | 0.52091 | 0.0 | 7.86 Comm | 0.30922 | 0.30922 | 0.30922 | 0.0 | 4.66 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.01 Other | | 0.4313 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27780 ave 27780 max 27780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27780 Ave neighs/atom = 239.483 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301434 -233.47317 -233.47317 63.372151 -147.61775 87.851248 249.88295 -233.47317 0 1301500 -233.47478 -233.47478 -0.84793244 -5.5170583 -2.7485732 5.7218342 -233.47478 0 1301600 -233.47482 -233.47482 -3.5331937 -4.4971563 -1.5257681 -4.5766565 -233.47482 0 1301700 -233.47482 -233.47482 -0.36578502 -0.47228873 0.26049504 -0.88556136 -233.47482 0 1301800 -233.47482 -233.47482 -0.12339707 -0.21790814 -0.28808971 0.13580664 -233.47482 0 1301900 -233.47482 -233.47482 -0.059811117 -0.12180775 0.10374429 -0.1613699 -233.47482 0 1302000 -233.47482 -233.47482 0.04067765 0.10739058 0.00040403592 0.014238329 -233.47482 0 1302100 -233.47482 -233.47482 0.00034368852 -0.026041132 -0.013604198 0.040676396 -233.47482 0 1302200 -233.47482 -233.47482 0.0034749564 0.00020790679 -0.00040501074 0.010621973 -233.47482 0 1302300 -233.47482 -233.47482 -8.2575492e-06 -1.1767055e-05 -8.6612632e-06 -4.3443294e-06 -233.47482 0 1302374 -233.47482 -233.47482 -2.3403081e-09 6.6470665e-09 -1.3831185e-08 1.6319424e-10 -233.47482 0 Loop time of 13.4219 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.473169097 -233.474820545 -233.474820545 Force two-norm initial, final = 0.674662 5.41038e-11 Force max component initial, final = 0.545691 3.02055e-11 Final line search alpha, max atom move = 1 3.02055e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.362 | 11.362 | 11.362 | 0.0 | 84.65 Neigh | 0.87266 | 0.87266 | 0.87266 | 0.0 | 6.50 Comm | 0.56282 | 0.56282 | 0.56282 | 0.0 | 4.19 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.022317 | 0.022317 | 0.022317 | 0.0 | 0.17 Other | | 0.6015 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27775 ave 27775 max 27775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27775 Ave neighs/atom = 239.44 Neighbor list builds = 139 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302374 -233.42308 -233.42308 53.477984 -118.82829 67.401594 211.86065 -233.42308 0 1302400 -233.42412 -233.42412 -6.2412757 -9.2863213 -5.9208574 -3.5166482 -233.42412 0 1302500 -233.42426 -233.42426 1.6432374 0.68617807 7.1686852 -2.9251512 -233.42426 0 1302600 -233.42426 -233.42426 -0.61582875 -1.1361307 0.34357349 -1.0549291 -233.42426 0 1302700 -233.42426 -233.42426 -0.0076570006 -0.059797436 -0.060547 0.097373434 -233.42426 0 1302800 -233.42426 -233.42426 0.00045467088 0.00064018976 0.0010278745 -0.00030405165 -233.42426 0 1302900 -233.42426 -233.42426 2.4786281e-06 -1.6126125e-06 4.1216184e-06 4.9268785e-06 -233.42426 0 1303000 -233.42426 -233.42426 1.391671e-09 -1.7434548e-09 3.0695598e-08 -2.477713e-08 -233.42426 0 1303100 -233.42426 -233.42426 3.7110718e-10 6.6179129e-10 8.7592441e-10 -4.2439416e-10 -233.42426 0 1303128 -233.42426 -233.42426 1.5441283e-10 1.9691689e-11 -2.0088747e-11 4.6363556e-10 -233.42426 0 Loop time of 10.5073 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 = -233.423079267 -233.424258233 -233.424258233 Force two-norm initial, final = 0.561356 1.70661e-12 Force max component initial, final = 0.462736 1.01258e-12 Final line search alpha, max atom move = 1 1.01258e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9027 | 8.9027 | 8.9027 | 0.0 | 84.73 Neigh | 0.46315 | 0.46315 | 0.46315 | 0.0 | 4.41 Comm | 0.20495 | 0.20495 | 0.20495 | 0.0 | 1.95 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.042334 | 0.042334 | 0.042334 | 0.0 | 0.40 Other | | 0.8939 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27820 ave 27820 max 27820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27820 Ave neighs/atom = 239.828 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 : 1303128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303128 -233.38499 -233.38499 37.558739 -88.745612 47.022405 154.39942 -233.38499 0 1303200 -233.38564 -233.38564 2.9947173 11.543138 -0.60797527 -1.9510105 -233.38564 0 1303300 -233.38565 -233.38565 -0.096449621 -0.08922907 0.13106573 -0.33118552 -233.38565 0 1303400 -233.38565 -233.38565 -0.29212455 -0.32996348 -0.0052226504 -0.54118752 -233.38565 0 1303500 -233.38565 -233.38565 0.10864302 0.0070227507 0.18034121 0.13856509 -233.38565 0 1303600 -233.38565 -233.38565 0.0071662552 -0.058713639 0.10529613 -0.025083721 -233.38565 0 1303700 -233.38565 -233.38565 -0.0023887258 -0.028879844 0.015955873 0.0057577939 -233.38565 0 1303800 -233.38565 -233.38565 0.0054312041 0.0023732247 0.018464039 -0.0045436515 -233.38565 0 1303900 -233.38565 -233.38565 0.0015607779 0.0023932116 0.0020556607 0.00023346139 -233.38565 0 1304000 -233.38565 -233.38565 1.7792342e-05 3.5156871e-07 3.37014e-05 1.9324058e-05 -233.38565 0 1304100 -233.38565 -233.38565 1.7969986e-07 1.5035489e-07 2.7725398e-08 3.610193e-07 -233.38565 0 1304200 -233.38565 -233.38565 5.7748591e-08 -3.6467038e-10 7.1283571e-08 1.0232687e-07 -233.38565 0 1304244 -233.38565 -233.38565 4.278762e-09 8.0293852e-09 2.538473e-09 2.2684277e-09 -233.38565 0 Loop time of 15.2816 on 1 procs for 1116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.384985359 -233.385652241 -233.385652241 Force two-norm initial, final = 0.410775 2.00952e-11 Force max component initial, final = 0.337281 1.75439e-11 Final line search alpha, max atom move = 1 1.75439e-11 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.772 | 13.772 | 13.772 | 0.0 | 90.12 Neigh | 0.29086 | 0.29086 | 0.29086 | 0.0 | 1.90 Comm | 0.36657 | 0.36657 | 0.36657 | 0.0 | 2.40 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.043186 | 0.043186 | 0.043186 | 0.0 | 0.28 Other | | 0.8082 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27820 ave 27820 max 27820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27820 Ave neighs/atom = 239.828 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304244 -233.36108 -233.36108 21.481123 -58.467529 28.860085 94.050815 -233.36108 0 1304300 -233.36133 -233.36133 -1.5245543 -2.802453 -3.4892159 1.7180061 -233.36133 0 1304400 -233.36134 -233.36134 0.24667542 -0.27592592 1.8617623 -0.84581013 -233.36134 0 1304500 -233.36134 -233.36134 0.23050024 -0.73710781 1.6785336 -0.24992509 -233.36134 0 1304600 -233.36134 -233.36134 0.94198302 1.1917195 1.1540679 0.48016165 -233.36134 0 1304700 -233.36134 -233.36134 0.033922839 0.055183704 0.024978814 0.021606 -233.36134 0 1304761 -233.36134 -233.36134 -0.0088008928 -0.0091570275 -0.0013613073 -0.015884344 -233.36134 0 Loop time of 7.11679 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.361075523 -233.361340884 -233.361340884 Force two-norm initial, final = 0.255462 4.53245e-05 Force max component initial, final = 0.205474 3.47016e-05 Final line search alpha, max atom move = 1 3.47016e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2346 | 6.2346 | 6.2346 | 0.0 | 87.60 Neigh | 0.22193 | 0.22193 | 0.22193 | 0.0 | 3.12 Comm | 0.083352 | 0.083352 | 0.083352 | 0.0 | 1.17 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.021463 | 0.021463 | 0.021463 | 0.0 | 0.30 Other | | 0.5553 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27857 ave 27857 max 27857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27857 Ave neighs/atom = 240.147 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304761 -233.3524 -233.3524 5.9705908 -21.301572 9.1694223 30.043922 -233.3524 0 1304800 -233.35244 -233.35244 0.88674837 1.6556292 -0.53262044 1.5372364 -233.35244 0 1304900 -233.35244 -233.35244 0.055376676 -0.11251653 0.38067556 -0.102029 -233.35244 0 1305000 -233.35244 -233.35244 -0.021224912 -0.022566551 0.0086181041 -0.049726289 -233.35244 0 1305100 -233.35244 -233.35244 -0.0073379911 0.00089839528 -0.020121065 -0.0027913041 -233.35244 0 1305190 -233.35244 -233.35244 -0.002861739 -0.00086117694 -0.00062575763 -0.0070982825 -233.35244 0 Loop time of 5.82828 on 1 procs for 429 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.352403565 -233.352444032 -233.352444032 Force two-norm initial, final = 0.0854117 1.56969e-05 Force max component initial, final = 0.0656415 1.55085e-05 Final line search alpha, max atom move = 1 1.55085e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4083 | 5.4083 | 5.4083 | 0.0 | 92.79 Neigh | 0.045882 | 0.045882 | 0.045882 | 0.0 | 0.79 Comm | 0.15475 | 0.15475 | 0.15475 | 0.0 | 2.66 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.021295 | 0.021295 | 0.021295 | 0.0 | 0.37 Other | | 0.1979 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27859 ave 27859 max 27859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27859 Ave neighs/atom = 240.164 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 : 1305190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305190 -233.35931 -233.35931 -7.1886667 17.184404 -6.5764455 -32.173959 -233.35931 0 1305200 -233.35933 -233.35933 -12.034784 -1.1246902 -17.514343 -17.46532 -233.35933 0 1305300 -233.35934 -233.35934 -0.37347758 0.029828433 -0.31761445 -0.83264673 -233.35934 0 1305400 -233.35934 -233.35934 0.01671803 0.015314553 0.010434909 0.024404629 -233.35934 0 1305500 -233.35934 -233.35934 0.041174916 -0.0020111164 0.12478398 0.0007518808 -233.35934 0 1305600 -233.35934 -233.35934 0.0014590542 -0.0034963203 -0.0051865845 0.013060067 -233.35934 0 1305700 -233.35934 -233.35934 0.00025829449 0.00019732713 0.00023358474 0.0003439716 -233.35934 0 1305800 -233.35934 -233.35934 1.2269583e-05 1.5616239e-05 1.9752878e-05 1.4396315e-06 -233.35934 0 1305856 -233.35934 -233.35934 1.9735164e-06 -1.8929152e-06 -2.1598641e-06 9.9733285e-06 -233.35934 0 Loop time of 8.99933 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 = -233.359311911 -233.359339202 -233.359339202 Force two-norm initial, final = 0.082637 2.38991e-08 Force max component initial, final = 0.0702969 2.1791e-08 Final line search alpha, max atom move = 1 2.1791e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.212 | 8.212 | 8.212 | 0.0 | 91.25 Neigh | 0.067945 | 0.067945 | 0.067945 | 0.0 | 0.75 Comm | 0.19639 | 0.19639 | 0.19639 | 0.0 | 2.18 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0013862 | 0.0013862 | 0.0013862 | 0.0 | 0.02 Other | | 0.5213 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27877 ave 27877 max 27877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27877 Ave neighs/atom = 240.319 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 : 1305856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305856 -233.38144 -233.38144 -18.849416 55.444179 -24.687323 -87.305105 -233.38144 0 1305900 -233.38166 -233.38166 5.1170887 6.1455522 1.9045821 7.3011319 -233.38166 0 1306000 -233.38166 -233.38166 -0.056792081 0.22780172 -0.2481355 -0.15004247 -233.38166 0 1306100 -233.38166 -233.38166 -0.52998699 -0.18296681 -0.65070381 -0.75629035 -233.38166 0 1306200 -233.38167 -233.38167 0.31246551 0.45470468 0.11599239 0.36669946 -233.38167 0 1306300 -233.38167 -233.38167 0.010630149 0.11163152 -0.046066701 -0.033674374 -233.38167 0 1306341 -233.38167 -233.38167 -0.00089067409 -0.0011305476 0.0021223898 -0.0036638644 -233.38167 0 Loop time of 6.70404 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.381444296 -233.381665163 -233.381665163 Force two-norm initial, final = 0.236969 2.53618e-05 Force max component initial, final = 0.190749 8.0053e-06 Final line search alpha, max atom move = 1 8.0053e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7808 | 5.7808 | 5.7808 | 0.0 | 86.23 Neigh | 0.1921 | 0.1921 | 0.1921 | 0.0 | 2.87 Comm | 0.26164 | 0.26164 | 0.26164 | 0.0 | 3.90 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.01 Other | | 0.4683 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27881 ave 27881 max 27881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27881 Ave neighs/atom = 240.353 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 : 1306341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306341 -233.41783 -233.41783 -38.666809 78.272585 -45.483916 -148.7891 -233.41783 0 1306400 -233.41841 -233.41841 -2.2588935 -3.8883807 0.38001691 -3.2683166 -233.41841 0 1306500 -233.41843 -233.41843 0.79454514 2.6939864 -0.64050461 0.33015362 -233.41843 0 1306600 -233.41843 -233.41843 -0.062152879 -0.052338551 -0.088584677 -0.045535411 -233.41843 0 1306700 -233.41843 -233.41843 -0.023014039 -0.023539084 -0.022592543 -0.02291049 -233.41843 0 1306800 -233.41843 -233.41843 9.0485423e-07 -6.2531327e-05 6.1984594e-05 3.2612947e-06 -233.41843 0 1306900 -233.41843 -233.41843 1.9653658e-07 2.9067516e-07 2.6105558e-07 3.7878992e-08 -233.41843 0 1307000 -233.41843 -233.41843 -8.3039187e-09 2.5184556e-08 -1.2858381e-08 -3.7237931e-08 -233.41843 0 1307027 -233.41843 -233.41843 4.4877156e-09 9.7555239e-09 1.0102953e-09 2.6973274e-09 -233.41843 0 Loop time of 9.58906 on 1 procs for 686 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.417825324 -233.418428426 -233.418428426 Force two-norm initial, final = 0.388117 2.51021e-11 Force max component initial, final = 0.325064 2.13086e-11 Final line search alpha, max atom move = 1 2.13086e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3698 | 8.3698 | 8.3698 | 0.0 | 87.29 Neigh | 0.38989 | 0.38989 | 0.38989 | 0.0 | 4.07 Comm | 0.21391 | 0.21391 | 0.21391 | 0.0 | 2.23 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.0014195 | 0.0014195 | 0.0014195 | 0.0 | 0.01 Other | | 0.6137 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27875 ave 27875 max 27875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27875 Ave neighs/atom = 240.302 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 : 1307027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307027 -233.46643 -233.46643 -49.818254 109.76544 -62.236334 -196.98387 -233.46643 0 1307100 -233.46748 -233.46748 1.584929 3.1135304 0.38137533 1.2598814 -233.46748 0 1307200 -233.46751 -233.46751 0.19536861 0.026039417 0.5193246 0.040741826 -233.46751 0 1307300 -233.46751 -233.46751 0.061864145 0.42440047 -0.028325964 -0.21048207 -233.46751 0 1307400 -233.46751 -233.46751 -0.20321081 0.23921709 -0.51189759 -0.33695194 -233.46751 0 1307500 -233.46751 -233.46751 -0.0078932672 0.014510966 -0.036398312 -0.0017924556 -233.46751 0 1307600 -233.46751 -233.46751 9.2607075e-05 -0.00043906518 -0.00021793106 0.00093481746 -233.46751 0 1307698 -233.46751 -233.46751 0.00034300272 0.00031141426 0.00059335833 0.00012423556 -233.46751 0 Loop time of 9.25159 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.466433279 -233.467505659 -233.467505659 Force two-norm initial, final = 0.521005 1.62939e-06 Force max component initial, final = 0.43031 1.29612e-06 Final line search alpha, max atom move = 1 1.29612e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1784 | 8.1784 | 8.1784 | 0.0 | 88.40 Neigh | 0.32676 | 0.32676 | 0.32676 | 0.0 | 3.53 Comm | 0.28486 | 0.28486 | 0.28486 | 0.0 | 3.08 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.021755 | 0.021755 | 0.021755 | 0.0 | 0.24 Other | | 0.4396 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27889 ave 27889 max 27889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27889 Ave neighs/atom = 240.422 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 : 1307698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307698 -233.52446 -233.52446 -56.92058 138.04854 -78.17873 -230.63155 -233.52446 0 1307700 -233.5246 -233.5246 -26.983273 -39.981869 -32.717283 -8.2506664 -233.5246 0 1307800 -233.52597 -233.52597 2.0032818 2.1504518 2.6752822 1.1841116 -233.52597 0 1307900 -233.52598 -233.52598 1.6475406 1.5255112 2.5285331 0.88857761 -233.52598 0 1308000 -233.52599 -233.52599 -0.040860604 -0.099257491 -0.17374217 0.15041785 -233.52599 0 1308100 -233.52599 -233.52599 -0.085137064 0.09061595 -0.29442156 -0.051605582 -233.52599 0 1308200 -233.52599 -233.52599 -0.00062957618 0.027054905 -0.009340586 -0.019603048 -233.52599 0 1308300 -233.52599 -233.52599 0.0017248802 0.0010026933 0.0013155388 0.0028564084 -233.52599 0 1308400 -233.52599 -233.52599 -0.00031163947 -0.00047783099 -0.00025422625 -0.00020286117 -233.52599 0 1308500 -233.52599 -233.52599 1.936135e-07 -8.557563e-07 8.9292431e-07 5.4367249e-07 -233.52599 0 1308600 -233.52599 -233.52599 1.2722672e-09 -4.1708968e-09 2.3074387e-09 5.6802596e-09 -233.52599 0 1308643 -233.52599 -233.52599 -2.7890411e-10 -1.2677014e-10 -9.0286815e-10 1.9292597e-10 -233.52599 0 Loop time of 13.1641 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.524464732 -233.525989686 -233.525989686 Force two-norm initial, final = 0.623138 4.64785e-12 Force max component initial, final = 0.503742 1.97194e-12 Final line search alpha, max atom move = 1 1.97194e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.388 | 11.388 | 11.388 | 0.0 | 86.51 Neigh | 0.49254 | 0.49254 | 0.49254 | 0.0 | 3.74 Comm | 0.45419 | 0.45419 | 0.45419 | 0.0 | 3.45 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.022289 | 0.022289 | 0.022289 | 0.0 | 0.17 Other | | 0.8067 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308643 -233.58808 -233.58808 -60.892021 157.26771 -91.994657 -247.94912 -233.58808 0 1308700 -233.58979 -233.58979 3.4564885 10.67516 -0.085822144 -0.21987271 -233.58979 0 1308800 -233.58986 -233.58986 2.9595022 3.4665623 3.2835696 2.1283747 -233.58986 0 1308900 -233.58988 -233.58988 -0.45015325 -0.15526747 -0.41206636 -0.78312591 -233.58988 0 1309000 -233.58988 -233.58988 0.0016500752 0.15303187 -0.18465362 0.03657198 -233.58988 0 1309100 -233.58988 -233.58988 -0.27751247 -0.29022934 -0.16410318 -0.37820489 -233.58988 0 1309200 -233.58988 -233.58988 -0.056749684 0.0061807331 0.075126949 -0.25155673 -233.58988 0 1309300 -233.58988 -233.58988 -0.015797515 -0.015376743 0.08870235 -0.12071815 -233.58988 0 1309400 -233.58988 -233.58988 -0.020106209 -0.0235545 -0.026633616 -0.010130511 -233.58988 0 1309500 -233.58988 -233.58988 0.0008050982 -0.020166413 0.008845864 0.013735843 -233.58988 0 1309512 -233.58988 -233.58988 0.0055926596 0.0047432472 0.0058395147 0.0061952168 -233.58988 0 Loop time of 12.2617 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.588075242 -233.589877131 -233.589877131 Force two-norm initial, final = 0.684479 2.15443e-05 Force max component initial, final = 0.541476 1.35307e-05 Final line search alpha, max atom move = 1 1.35307e-05 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.292 | 10.292 | 10.292 | 0.0 | 83.94 Neigh | 0.65619 | 0.65619 | 0.65619 | 0.0 | 5.35 Comm | 0.5168 | 0.5168 | 0.5168 | 0.0 | 4.21 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.038516 | 0.038516 | 0.038516 | 0.0 | 0.31 Other | | 0.7579 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 Neighbor list builds = 115 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 : 1309512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309512 -233.65156 -233.65156 -63.334891 164.42869 -105.59741 -248.83595 -233.65156 0 1309600 -233.65336 -233.65336 -2.5323045 -4.2478608 -3.918172 0.56911923 -233.65336 0 1309700 -233.6534 -233.6534 -0.007237101 -0.087835272 -0.024630647 0.090754616 -233.6534 0 1309800 -233.6534 -233.6534 -0.05546262 -0.26606484 -0.37077345 0.47045043 -233.6534 0 1309900 -233.6534 -233.6534 0.11018115 0.096100159 -0.0017781749 0.23622147 -233.6534 0 1310000 -233.6534 -233.6534 -0.0092742532 -0.023800603 -0.0045628551 0.0005406982 -233.6534 0 1310100 -233.6534 -233.6534 0.010063557 0.011418302 0.0080059662 0.010766405 -233.6534 0 1310200 -233.6534 -233.6534 0.00085976851 -0.0029490937 0.0020974133 0.003430986 -233.6534 0 1310212 -233.6534 -233.6534 0.0011206089 5.1397874e-05 0.0019291977 0.0013812312 -233.6534 0 Loop time of 9.87939 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.651560076 -233.653398822 -233.653398822 Force two-norm initial, final = 0.702963 5.6376e-06 Force max component initial, final = 0.543322 4.21232e-06 Final line search alpha, max atom move = 1 4.21232e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5189 | 8.5189 | 8.5189 | 0.0 | 86.23 Neigh | 0.52938 | 0.52938 | 0.52938 | 0.0 | 5.36 Comm | 0.20796 | 0.20796 | 0.20796 | 0.0 | 2.10 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.01 Other | | 0.6214 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27727 ave 27727 max 27727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27727 Ave neighs/atom = 239.026 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 : 1310212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310212 -233.70804 -233.70804 -52.20221 167.71974 -111.07255 -213.25381 -233.70804 0 1310300 -233.70945 -233.70945 2.8076668 4.5506616 0.95048894 2.92185 -233.70945 0 1310400 -233.70947 -233.70947 -0.56538034 -0.095392878 -0.75842637 -0.84232176 -233.70947 0 1310500 -233.70948 -233.70948 -0.048136502 -0.994325 0.82517001 0.024745491 -233.70948 0 1310600 -233.70948 -233.70948 -0.00092287357 0.064432381 -0.10267253 0.035471525 -233.70948 0 1310700 -233.70948 -233.70948 -0.050348536 -0.090406109 -0.0073175866 -0.053321913 -233.70948 0 1310800 -233.70948 -233.70948 0.011813277 0.025929938 0.033682758 -0.024172864 -233.70948 0 1310900 -233.70948 -233.70948 -0.00058427196 0.00084178129 -0.0046146131 0.0020200159 -233.70948 0 1311000 -233.70948 -233.70948 4.805938e-06 8.3658626e-06 1.3090875e-05 -7.0389241e-06 -233.70948 0 1311100 -233.70948 -233.70948 2.2903635e-07 2.8169088e-07 1.5408452e-07 2.5133366e-07 -233.70948 0 1311200 -233.70948 -233.70948 7.380914e-10 1.840758e-09 1.4212727e-09 -1.0477565e-09 -233.70948 0 1311278 -233.70948 -233.70948 -3.5316313e-09 1.1738053e-10 -9.7551565e-09 -9.5711781e-10 -233.70948 0 Loop time of 14.6176 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.708044904 -233.709476689 -233.709476689 Force two-norm initial, final = 0.650213 2.20244e-11 Force max component initial, final = 0.465546 2.12975e-11 Final line search alpha, max atom move = 1 2.12975e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.66 | 12.66 | 12.66 | 0.0 | 86.61 Neigh | 0.5088 | 0.5088 | 0.5088 | 0.0 | 3.48 Comm | 0.30014 | 0.30014 | 0.30014 | 0.0 | 2.05 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.002224 | 0.002224 | 0.002224 | 0.0 | 0.02 Other | | 1.146 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27719 ave 27719 max 27719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27719 Ave neighs/atom = 238.957 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 : 1311278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311278 -233.74925 -233.74925 -36.758589 157.00634 -113.88242 -153.39969 -233.74925 0 1311300 -233.74996 -233.74996 -33.488786 -12.436075 -53.999451 -34.030833 -233.74996 0 1311400 -233.75005 -233.75005 2.9188053 8.2135799 -1.4680048 2.0108408 -233.75005 0 1311500 -233.75006 -233.75006 0.33321387 1.0286469 0.074816478 -0.10382181 -233.75006 0 1311600 -233.75006 -233.75006 -0.46119891 0.12816336 -0.69330786 -0.81845225 -233.75006 0 1311700 -233.75006 -233.75006 -0.11453644 -0.11584881 -0.085097486 -0.14266302 -233.75006 0 1311800 -233.75006 -233.75006 0.013407088 0.093526544 0.10829808 -0.16160336 -233.75006 0 1311900 -233.75006 -233.75006 -0.0041600186 -0.0036674828 -0.011496708 0.0026841352 -233.75006 0 1312000 -233.75006 -233.75006 0.001649195 0.0017604124 0.001628786 0.0015583866 -233.75006 0 1312100 -233.75006 -233.75006 6.4156789e-06 2.0999521e-06 1.587347e-05 1.2736146e-06 -233.75006 0 1312200 -233.75006 -233.75006 1.4139781e-08 9.0976994e-08 1.2832214e-07 -1.7687979e-07 -233.75006 0 1312235 -233.75006 -233.75006 -1.6497518e-09 -1.1601528e-08 -1.5158564e-08 2.1810837e-08 -233.75006 0 Loop time of 13.1 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 = -233.749251986 -233.750060237 -233.750060237 Force two-norm initial, final = 0.546346 6.47656e-11 Force max component initial, final = 0.342707 4.76118e-11 Final line search alpha, max atom move = 1 4.76118e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.224 | 11.224 | 11.224 | 0.0 | 85.68 Neigh | 0.32446 | 0.32446 | 0.32446 | 0.0 | 2.48 Comm | 0.41557 | 0.41557 | 0.41557 | 0.0 | 3.17 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.0019665 | 0.0019665 | 0.0019665 | 0.0 | 0.02 Other | | 1.133 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27715 ave 27715 max 27715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27715 Ave neighs/atom = 238.922 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 : 1312235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312235 -233.76737 -233.76737 -14.937046 132.29531 -110.63073 -66.475722 -233.76737 0 1312300 -233.76759 -233.76759 1.9808906 -3.6847046 11.039091 -1.4117149 -233.76759 0 1312400 -233.76759 -233.76759 -0.15423865 -0.26161679 -0.22499321 0.023894039 -233.76759 0 1312500 -233.76759 -233.76759 -0.098427658 -0.081736713 -0.23824488 0.024698621 -233.76759 0 1312600 -233.76759 -233.76759 0.063015323 0.039015876 0.02407931 0.12595078 -233.76759 0 1312700 -233.76759 -233.76759 0.0026813879 0.0062987776 0.0042882166 -0.0025428306 -233.76759 0 1312800 -233.76759 -233.76759 0.00012304009 5.8491554e-05 0.00016058025 0.00015004846 -233.76759 0 1312900 -233.76759 -233.76759 0.00014696478 0.00024860469 0.00025961846 -6.732882e-05 -233.76759 0 1313000 -233.76759 -233.76759 3.2367725e-07 2.7991978e-07 2.8004453e-07 4.1106745e-07 -233.76759 0 1313100 -233.76759 -233.76759 -1.3606937e-09 3.196311e-10 -4.6214127e-10 -3.939571e-09 -233.76759 0 1313200 -233.76759 -233.76759 9.7921746e-09 1.2977289e-08 4.8631062e-09 1.1536128e-08 -233.76759 0 1313284 -233.76759 -233.76759 1.6256464e-09 4.6596057e-09 2.1263375e-10 4.6996336e-12 -233.76759 0 Loop time of 14.1483 on 1 procs for 1049 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.767367202 -233.767592953 -233.767592953 Force two-norm initial, final = 0.405375 1.05305e-11 Force max component initial, final = 0.28874 1.01669e-11 Final line search alpha, max atom move = 1 1.01669e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.877 | 12.877 | 12.877 | 0.0 | 91.02 Neigh | 0.14727 | 0.14727 | 0.14727 | 0.0 | 1.04 Comm | 0.26692 | 0.26692 | 0.26692 | 0.0 | 1.89 Output | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.00 Modify | 0.0021055 | 0.0021055 | 0.0021055 | 0.0 | 0.01 Other | | 0.8542 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27719 ave 27719 max 27719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27719 Ave neighs/atom = 238.957 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 : 1313284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313284 -233.75624 -233.75624 14.499042 96.860511 -101.27043 47.907041 -233.75624 0 1313300 -233.75634 -233.75634 -2.6562536 -0.48422643 1.3544537 -8.838988 -233.75634 0 1313400 -233.75636 -233.75636 -0.40501193 -0.43549135 -0.98229512 0.20275067 -233.75636 0 1313500 -233.75636 -233.75636 -0.012025023 -0.42493101 0.0042848283 0.38457111 -233.75636 0 1313600 -233.75636 -233.75636 -0.074744159 -0.080129146 -0.13789273 -0.0062106035 -233.75636 0 1313700 -233.75636 -233.75636 0.14427804 0.24452763 0.034268983 0.1540375 -233.75636 0 1313800 -233.75636 -233.75636 0.0067338683 0.0086099911 0.0030324362 0.0085591776 -233.75636 0 1313900 -233.75636 -233.75636 0.0013638848 -0.0016786511 0.0032544932 0.0025158123 -233.75636 0 1314000 -233.75636 -233.75636 6.6345914e-05 6.8640146e-05 6.3936983e-05 6.6460612e-05 -233.75636 0 1314100 -233.75636 -233.75636 -1.9915941e-07 1.1282964e-06 -2.8604195e-09 -1.7229142e-06 -233.75636 0 1314200 -233.75636 -233.75636 -1.7730042e-08 -1.229126e-08 4.2447399e-08 -8.3346266e-08 -233.75636 0 1314234 -233.75636 -233.75636 -3.0073316e-09 -4.5209373e-09 -4.8132594e-10 -4.0197315e-09 -233.75636 0 Loop time of 12.8591 on 1 procs for 950 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.756237323 -233.756357994 -233.756357994 Force two-norm initial, final = 0.324514 1.91247e-11 Force max component initial, final = 0.221019 9.86552e-12 Final line search alpha, max atom move = 1 9.86552e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.466 | 11.466 | 11.466 | 0.0 | 89.17 Neigh | 0.25636 | 0.25636 | 0.25636 | 0.0 | 1.99 Comm | 0.25054 | 0.25054 | 0.25054 | 0.0 | 1.95 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0018995 | 0.0018995 | 0.0018995 | 0.0 | 0.01 Other | | 0.8838 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27717 ave 27717 max 27717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27717 Ave neighs/atom = 238.94 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 : 1314234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314234 -233.71359 -233.71359 40.429445 48.867572 -88.222538 160.6433 -233.71359 0 1314300 -233.71436 -233.71436 -9.9738581 -9.3858019 -20.260625 -0.27514745 -233.71436 0 1314400 -233.71438 -233.71438 -0.36528925 -1.0186751 0.5041083 -0.58130095 -233.71438 0 1314500 -233.71438 -233.71438 -0.20916692 -0.61974381 0.38981373 -0.39757069 -233.71438 0 1314600 -233.71438 -233.71438 0.030735903 0.30497256 -0.10532753 -0.10743732 -233.71438 0 1314700 -233.71438 -233.71438 0.050846723 0.263403 -0.00071295887 -0.11014987 -233.71438 0 1314800 -233.71438 -233.71438 0.00052167915 0.094722758 0.081710896 -0.17486862 -233.71438 0 1314900 -233.71438 -233.71438 0.015831192 -0.0034729533 0.031000299 0.019966231 -233.71438 0 1314949 -233.71438 -233.71438 -0.0009367702 -0.0082911991 0.0077104209 -0.0022295324 -233.71438 0 Loop time of 9.81172 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 = -233.713587732 -233.7143833 -233.7143833 Force two-norm initial, final = 0.423643 3.19152e-05 Force max component initial, final = 0.35061 1.80967e-05 Final line search alpha, max atom move = 1 1.80967e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6684 | 8.6684 | 8.6684 | 0.0 | 88.35 Neigh | 0.23525 | 0.23525 | 0.23525 | 0.0 | 2.40 Comm | 0.18557 | 0.18557 | 0.18557 | 0.0 | 1.89 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0014374 | 0.0014374 | 0.0014374 | 0.0 | 0.01 Other | | 0.7208 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27699 ave 27699 max 27699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27699 Ave neighs/atom = 238.784 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314949 -233.64152 -233.64152 71.324685 0.91954313 -70.333883 283.38839 -233.64152 0 1315000 -233.64371 -233.64371 6.2203229 24.68738 10.368363 -16.394774 -233.64371 0 1315100 -233.64378 -233.64378 -1.4360103 -0.39716714 1.4950684 -5.405932 -233.64378 0 1315200 -233.64378 -233.64378 0.82236421 0.38611514 0.64212083 1.4388567 -233.64378 0 1315300 -233.64379 -233.64379 -0.33481031 -0.1420762 -0.48976106 -0.37259367 -233.64379 0 1315400 -233.64379 -233.64379 -0.33042725 -0.51221658 -0.40693508 -0.072130096 -233.64379 0 1315492 -233.64379 -233.64379 -0.0039539255 -0.0095460504 -0.0068299418 0.0045142159 -233.64379 0 Loop time of 7.69219 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.641521893 -233.643786514 -233.643786514 Force two-norm initial, final = 0.65533 3.00073e-05 Force max component initial, final = 0.618568 2.08416e-05 Final line search alpha, max atom move = 1 2.08416e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7662 | 6.7662 | 6.7662 | 0.0 | 87.96 Neigh | 0.35944 | 0.35944 | 0.35944 | 0.0 | 4.67 Comm | 0.15364 | 0.15364 | 0.15364 | 0.0 | 2.00 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.017451 | 0.017451 | 0.017451 | 0.0 | 0.23 Other | | 0.3953 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27688 ave 27688 max 27688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27688 Ave neighs/atom = 238.69 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 : 1315492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315492 -233.54647 -233.54647 93.583797 -46.244416 -54.704449 381.70026 -233.54647 0 1315500 -233.54944 -233.54944 122.19844 67.770387 261.28412 37.540802 -233.54944 0 1315600 -233.5504 -233.5504 -1.828211 6.0834247 -6.4294928 -5.138565 -233.5504 0 1315700 -233.55042 -233.55042 -0.40418439 -1.1324528 -1.1321385 1.0520382 -233.55042 0 1315800 -233.55042 -233.55042 -0.34153737 0.018761909 -0.049491806 -0.99388221 -233.55042 0 1315900 -233.55042 -233.55042 -0.39966919 -0.36269664 -0.26344088 -0.57287005 -233.55042 0 1316000 -233.55042 -233.55042 -0.027128959 -0.041703305 -0.021989759 -0.017693814 -233.55042 0 1316100 -233.55042 -233.55042 -0.024165401 -0.058017023 -0.052696234 0.038217055 -233.55042 0 1316138 -233.55042 -233.55042 0.012951827 0.0083555822 -0.0022915347 0.032791433 -233.55042 0 Loop time of 9.26924 on 1 procs for 646 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.546472503 -233.550419356 -233.550419356 Force two-norm initial, final = 0.872085 9.50575e-05 Force max component initial, final = 0.833311 7.15772e-05 Final line search alpha, max atom move = 1 7.15772e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9057 | 7.9057 | 7.9057 | 0.0 | 85.29 Neigh | 0.54331 | 0.54331 | 0.54331 | 0.0 | 5.86 Comm | 0.22273 | 0.22273 | 0.22273 | 0.0 | 2.40 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.01 Other | | 0.596 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 112 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 : 1316138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316138 -233.43694 -233.43694 110.58683 -86.442946 -38.041433 456.24488 -233.43694 0 1316200 -233.44219 -233.44219 -11.705225 -3.1816533 -15.481292 -16.452729 -233.44219 0 1316300 -233.44232 -233.44232 -1.0083344 -0.33797764 -2.034614 -0.65241153 -233.44232 0 1316400 -233.44232 -233.44232 0.12663498 0.083046777 0.082744279 0.21411389 -233.44232 0 1316500 -233.44232 -233.44232 1.0068857 0.43634902 0.9204101 1.6638981 -233.44232 0 1316600 -233.44232 -233.44232 0.0032702284 -0.011899344 0.035052014 -0.013341985 -233.44232 0 1316700 -233.44232 -233.44232 -2.9766942e-05 0.0001292291 9.8853373e-05 -0.0003173833 -233.44232 0 1316800 -233.44232 -233.44232 -2.2082467e-06 -3.0079821e-05 5.0041495e-05 -2.6586414e-05 -233.44232 0 1316900 -233.44232 -233.44232 9.6180666e-09 3.3649865e-08 -1.9703775e-08 1.490811e-08 -233.44232 0 1317000 -233.44232 -233.44232 -1.4104232e-09 -2.654053e-09 -3.7259364e-09 2.1487198e-09 -233.44232 0 1317080 -233.44232 -233.44232 -2.3697581e-10 -3.2008683e-10 -1.4194541e-09 1.0286135e-09 -233.44232 0 Loop time of 12.9817 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.436943217 -233.442322199 -233.442322199 Force two-norm initial, final = 1.04531 5.58075e-12 Force max component initial, final = 0.996298 3.10049e-12 Final line search alpha, max atom move = 1 3.10049e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.391 | 11.391 | 11.391 | 0.0 | 87.75 Neigh | 0.44143 | 0.44143 | 0.44143 | 0.0 | 3.40 Comm | 0.35848 | 0.35848 | 0.35848 | 0.0 | 2.76 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.022295 | 0.022295 | 0.022295 | 0.0 | 0.17 Other | | 0.7679 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 81 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 : 1317080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317080 -233.32147 -233.32147 119.14236 -114.87215 -24.776032 497.07527 -233.32147 0 1317100 -233.32678 -233.32678 -18.463686 -5.5472332 2.3768663 -52.220691 -233.32678 0 1317200 -233.32761 -233.32761 0.058822936 5.1834163 -8.7053047 3.6983573 -233.32761 0 1317300 -233.32762 -233.32762 0.52403648 -0.060349519 0.91474469 0.71771428 -233.32762 0 1317400 -233.32762 -233.32762 -0.0042042343 -0.17121355 0.096288451 0.062312397 -233.32762 0 1317500 -233.32762 -233.32762 -0.0015281906 0.016061776 -0.012310562 -0.0083357864 -233.32762 0 1317600 -233.32762 -233.32762 2.3042752e-05 2.2869122e-05 5.1545395e-06 4.1104594e-05 -233.32762 0 1317700 -233.32762 -233.32762 -1.7128463e-08 1.0384896e-07 1.5009341e-08 -1.702437e-07 -233.32762 0 1317800 -233.32762 -233.32762 -2.9185278e-09 -2.2228758e-08 2.0392847e-08 -6.9196722e-09 -233.32762 0 1317900 -233.32762 -233.32762 -5.0135527e-09 -1.2335947e-09 -1.0156038e-08 -3.6510254e-09 -233.32762 0 1317940 -233.32762 -233.32762 -1.0852475e-09 -1.1036401e-09 1.0651136e-09 -3.217216e-09 -233.32762 0 Loop time of 12.1001 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 = -233.321467522 -233.327622003 -233.327622003 Force two-norm initial, final = 1.145 7.97844e-12 Force max component initial, final = 1.08578 7.02628e-12 Final line search alpha, max atom move = 1 7.02628e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.485 | 10.485 | 10.485 | 0.0 | 86.65 Neigh | 0.59943 | 0.59943 | 0.59943 | 0.0 | 4.95 Comm | 0.34383 | 0.34383 | 0.34383 | 0.0 | 2.84 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.022075 | 0.022075 | 0.022075 | 0.0 | 0.18 Other | | 0.6497 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 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 : 1317940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317940 -233.20722 -233.20722 125.19508 -126.20428 -10.191502 511.98104 -233.20722 0 1318000 -233.21329 -233.21329 4.9473295 -13.150698 8.693519 19.299167 -233.21329 0 1318100 -233.21349 -233.21349 -3.7245637 0.27443353 -4.5131205 -6.9350041 -233.21349 0 1318200 -233.21349 -233.21349 2.0891892 3.2879878 2.1310471 0.84853273 -233.21349 0 1318300 -233.21349 -233.21349 -1.2945111 -0.63805231 -1.27341 -1.9720709 -233.21349 0 1318400 -233.21349 -233.21349 -0.31878199 -0.37281667 -0.19618532 -0.38734397 -233.21349 0 1318500 -233.21349 -233.21349 -0.011320999 -0.023435844 0.0019229107 -0.012450065 -233.21349 0 1318600 -233.21349 -233.21349 -0.0019652864 0.0043094214 -0.00056594277 -0.0096393379 -233.21349 0 1318700 -233.21349 -233.21349 0.00015823774 0.00018048357 0.00014022609 0.00015400356 -233.21349 0 1318800 -233.21349 -233.21349 2.4258307e-09 1.7129671e-09 4.0039622e-09 1.5605627e-09 -233.21349 0 1318900 -233.21349 -233.21349 5.4930824e-09 -1.0121287e-09 1.813673e-09 1.5677703e-08 -233.21349 0 1319000 -233.21349 -233.21349 9.2516571e-11 -1.4558732e-09 9.9002838e-10 7.4339457e-10 -233.21349 0 1319020 -233.21349 -233.21349 2.6488411e-10 5.6204042e-10 4.9378725e-10 -2.6117535e-10 -233.21349 0 Loop time of 15.1439 on 1 procs for 1080 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.2072237 -233.213493317 -233.213493317 Force two-norm initial, final = 1.18112 2.12653e-12 Force max component initial, final = 1.1187 1.22879e-12 Final line search alpha, max atom move = 1 1.22879e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.965 | 12.965 | 12.965 | 0.0 | 85.62 Neigh | 0.76995 | 0.76995 | 0.76995 | 0.0 | 5.08 Comm | 0.4561 | 0.4561 | 0.4561 | 0.0 | 3.01 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.022533 | 0.022533 | 0.022533 | 0.0 | 0.15 Other | | 0.9294 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 136 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319020 -233.25185 -233.25185 -39.369897 -2.2125326 46.809945 -162.7071 -233.25185 0 1319100 -233.25252 -233.25252 13.546286 23.216058 9.1044651 8.3183358 -233.25252 0 1319200 -233.25254 -233.25254 -0.17123967 -0.062923735 -0.33036317 -0.12043209 -233.25254 0 1319300 -233.25254 -233.25254 0.31750099 0.21621298 0.52439462 0.21189536 -233.25254 0 1319400 -233.25254 -233.25254 -0.00025889678 0.0054302627 -0.0061760123 -3.0940734e-05 -233.25254 0 1319500 -233.25254 -233.25254 9.8236554e-05 0.00020002989 0.00013509755 -4.0417774e-05 -233.25254 0 1319600 -233.25254 -233.25254 3.7386717e-08 1.1963034e-08 6.2472394e-08 3.7724724e-08 -233.25254 0 1319700 -233.25254 -233.25254 1.1631788e-08 1.4034141e-08 1.3535124e-08 7.3260988e-09 -233.25254 0 1319800 -233.25254 -233.25254 5.3984785e-09 2.1711518e-09 7.6903684e-09 6.3339152e-09 -233.25254 0 1319842 -233.25254 -233.25254 1.9759137e-09 5.9186973e-10 3.9864687e-09 1.3494026e-09 -233.25254 0 Loop time of 11.3984 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 = -233.25184783 -233.252541733 -233.252541733 Force two-norm initial, final = 0.379285 9.89613e-12 Force max component initial, final = 0.355651 8.71223e-12 Final line search alpha, max atom move = 1 8.71223e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9186 | 9.9186 | 9.9186 | 0.0 | 87.02 Neigh | 0.38003 | 0.38003 | 0.38003 | 0.0 | 3.33 Comm | 0.36792 | 0.36792 | 0.36792 | 0.0 | 3.23 Output | 0.02077 | 0.02077 | 0.02077 | 0.0 | 0.18 Modify | 0.0017047 | 0.0017047 | 0.0017047 | 0.0 | 0.01 Other | | 0.7094 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 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 : 1319842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319842 -233.14243 -233.14243 117.07792 -130.97609 6.2893838 475.92045 -233.14243 0 1319900 -233.14763 -233.14763 -9.0754276 -6.7392313 34.672612 -55.159664 -233.14763 0 1320000 -233.14776 -233.14776 0.31771098 0.026705949 1.8277326 -0.90130559 -233.14776 0 1320100 -233.14776 -233.14776 -0.36597937 0.20571045 -0.99061249 -0.31303607 -233.14776 0 1320200 -233.14776 -233.14776 0.022861805 -0.014767726 -0.049178093 0.13253123 -233.14776 0 1320300 -233.14777 -233.14777 -0.0045070097 -0.035099453 0.0055607179 0.016017706 -233.14777 0 1320400 -233.14777 -233.14777 0.0015763321 0.0012879913 0.0019659025 0.0014751025 -233.14777 0 1320500 -233.14777 -233.14777 3.9176624e-08 1.3189596e-07 8.7767448e-09 -2.3142828e-08 -233.14777 0 1320600 -233.14777 -233.14777 4.5429231e-09 2.0909318e-08 -4.4439358e-09 -2.8366125e-09 -233.14777 0 1320602 -233.14777 -233.14777 -1.673275e-08 -1.2826087e-08 -5.1608247e-10 -3.6856081e-08 -233.14777 0 Loop time of 10.6507 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 = -233.142430222 -233.147765034 -233.147765034 Force two-norm initial, final = 1.10492 8.73178e-11 Force max component initial, final = 1.04016 8.05419e-11 Final line search alpha, max atom move = 1 8.05419e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9469 | 8.9469 | 8.9469 | 0.0 | 84.00 Neigh | 0.69694 | 0.69694 | 0.69694 | 0.0 | 6.54 Comm | 0.22809 | 0.22809 | 0.22809 | 0.0 | 2.14 Output | 0.016663 | 0.016663 | 0.016663 | 0.0 | 0.16 Modify | 0.021997 | 0.021997 | 0.021997 | 0.0 | 0.21 Other | | 0.7401 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 97 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 : 1320602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320602 -233.04792 -233.04792 103.2276 -129.22618 7.4958584 431.41313 -233.04792 0 1320700 -233.0523 -233.0523 -5.3019231 -1.5319261 -6.7232368 -7.6506063 -233.0523 0 1320800 -233.05232 -233.05232 0.31880903 -0.027953757 0.33835798 0.64602286 -233.05232 0 1320900 -233.05232 -233.05232 0.010260402 0.15193176 0.21553588 -0.33668644 -233.05232 0 1321000 -233.05232 -233.05232 -0.079930596 0.013673301 0.24291157 -0.49637666 -233.05232 0 1321100 -233.05232 -233.05232 -0.023584494 -0.0061385826 -0.061025186 -0.0035897124 -233.05232 0 1321200 -233.05232 -233.05232 -0.065446166 -0.11088778 -0.023479486 -0.061971236 -233.05232 0 1321300 -233.05232 -233.05232 -0.033549621 -0.040179937 -0.016832833 -0.043636092 -233.05232 0 1321400 -233.05232 -233.05232 -6.6411801e-05 2.9605272e-05 -0.00017666555 -5.2175129e-05 -233.05232 0 1321500 -233.05232 -233.05232 -5.3681015e-06 5.4107182e-05 -6.6469671e-05 -3.7418158e-06 -233.05232 0 1321600 -233.05232 -233.05232 -3.2005997e-06 -3.2994739e-06 -7.3689497e-06 1.0666245e-06 -233.05232 0 1321700 -233.05232 -233.05232 2.9566181e-09 1.1518393e-07 -1.1305731e-07 6.7432335e-09 -233.05232 0 1321702 -233.05232 -233.05232 2.3764437e-08 2.0209911e-08 2.0721054e-08 3.0362345e-08 -233.05232 0 Loop time of 15.1551 on 1 procs for 1100 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.047923686 -233.052324296 -233.052324296 Force two-norm initial, final = 1.00836 1.65855e-10 Force max component initial, final = 0.9432 6.63747e-11 Final line search alpha, max atom move = 1 6.63747e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.325 | 13.325 | 13.325 | 0.0 | 87.93 Neigh | 0.38332 | 0.38332 | 0.38332 | 0.0 | 2.53 Comm | 0.39251 | 0.39251 | 0.39251 | 0.0 | 2.59 Output | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.00 Modify | 0.0022542 | 0.0022542 | 0.0022542 | 0.0 | 0.01 Other | | 1.051 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27659 ave 27659 max 27659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27659 Ave neighs/atom = 238.44 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 : 1321702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321702 -232.96591 -232.96591 92.705846 -111.88636 9.6377801 380.36611 -232.96591 0 1321800 -232.96927 -232.96927 1.3060836 -0.74787458 3.3406427 1.3254827 -232.96927 0 1321900 -232.96928 -232.96928 0.03767441 0.12660294 -0.044785624 0.031205919 -232.96928 0 1322000 -232.96928 -232.96928 0.11348485 0.20445821 0.19493423 -0.058937881 -232.96928 0 1322100 -232.96928 -232.96928 0.056926974 -0.25480247 0.22427123 0.20131216 -232.96928 0 1322200 -232.96928 -232.96928 0.1144338 0.09426826 0.18969116 0.059341977 -232.96928 0 1322300 -232.96928 -232.96928 -0.015801604 -0.034493928 -0.0073244166 -0.0055864687 -232.96928 0 1322400 -232.96928 -232.96928 -0.0032968361 0.0018630196 -0.029972885 0.018219358 -232.96928 0 1322500 -232.96928 -232.96928 -0.00027282104 -0.00023786811 -0.0002237351 -0.00035685991 -232.96928 0 1322600 -232.96928 -232.96928 -5.2127429e-07 -9.7839938e-07 -8.680543e-07 2.8263082e-07 -232.96928 0 1322695 -232.96928 -232.96928 2.2001829e-09 3.1109745e-09 3.2644746e-09 2.2509953e-10 -232.96928 0 Loop time of 13.7445 on 1 procs for 993 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.965906297 -232.969279807 -232.969279807 Force two-norm initial, final = 0.887714 1.70705e-11 Force max component initial, final = 0.831851 7.14081e-12 Final line search alpha, max atom move = 1 7.14081e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.252 | 12.252 | 12.252 | 0.0 | 89.14 Neigh | 0.3834 | 0.3834 | 0.3834 | 0.0 | 2.79 Comm | 0.23523 | 0.23523 | 0.23523 | 0.0 | 1.71 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.0020506 | 0.0020506 | 0.0020506 | 0.0 | 0.01 Other | | 0.8716 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27749 ave 27749 max 27749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27749 Ave neighs/atom = 239.216 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 : 1322695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322695 -232.89859 -232.89859 77.530993 -96.117671 11.770725 316.93992 -232.89859 0 1322700 -232.90011 -232.90011 -54.363797 32.138531 -127.54398 -67.685942 -232.90011 0 1322800 -232.90089 -232.90089 -5.6469604 -4.9897899 -7.7695416 -4.1815495 -232.90089 0 1322900 -232.90091 -232.90091 0.030353211 0.53832725 0.16238149 -0.6096491 -232.90091 0 1323000 -232.90091 -232.90091 0.20170547 -0.74763994 0.8861971 0.46655924 -232.90091 0 1323100 -232.90091 -232.90091 -0.11817741 0.30827886 -0.2815309 -0.38128019 -232.90091 0 1323200 -232.90091 -232.90091 -0.042481771 -0.070742025 -0.0028491384 -0.053854148 -232.90091 0 1323300 -232.90091 -232.90091 -0.0042590897 0.00018018614 -0.014934886 0.0019774306 -232.90091 0 1323400 -232.90091 -232.90091 -3.590891e-05 -2.2583415e-05 -4.5281091e-05 -3.9862223e-05 -232.90091 0 1323456 -232.90091 -232.90091 -3.5837139e-05 -6.0620711e-05 3.2343149e-06 -5.012502e-05 -232.90091 0 Loop time of 10.7623 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 = -232.898589184 -232.900906135 -232.900906135 Force two-norm initial, final = 0.741511 1.91187e-07 Force max component initial, final = 0.693336 1.32661e-07 Final line search alpha, max atom move = 1 1.32661e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2778 | 9.2778 | 9.2778 | 0.0 | 86.21 Neigh | 0.66059 | 0.66059 | 0.66059 | 0.0 | 6.14 Comm | 0.1302 | 0.1302 | 0.1302 | 0.0 | 1.21 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0015309 | 0.0015309 | 0.0015309 | 0.0 | 0.01 Other | | 0.6919 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27734 ave 27734 max 27734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27734 Ave neighs/atom = 239.086 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323456 -232.84709 -232.84709 59.049312 -74.489048 7.6775267 243.95946 -232.84709 0 1323500 -232.84839 -232.84839 -9.7989029 11.666996 1.0159437 -42.079649 -232.84839 0 1323600 -232.84846 -232.84846 4.9358961 6.7337406 -2.0694987 10.143446 -232.84846 0 1323700 -232.84846 -232.84846 0.039588448 -0.26180059 0.15216782 0.22839812 -232.84846 0 1323800 -232.84846 -232.84846 -0.01309231 0.31598169 -0.29690438 -0.05835424 -232.84846 0 1323900 -232.84846 -232.84846 -0.027763092 -0.080948892 -0.17835774 0.17601735 -232.84846 0 1324000 -232.84846 -232.84846 -0.031628879 -0.055956058 -0.013011309 -0.025919269 -232.84846 0 1324100 -232.84846 -232.84846 0.0011281014 -0.03192315 -0.0077429016 0.043050356 -232.84846 0 1324128 -232.84846 -232.84846 0.012337884 -0.0027512391 0.019657238 0.020107652 -232.84846 0 Loop time of 9.48583 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.847088505 -232.848461796 -232.848461796 Force two-norm initial, final = 0.570966 6.60697e-05 Force max component initial, final = 0.533813 4.39963e-05 Final line search alpha, max atom move = 1 4.39963e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0497 | 8.0497 | 8.0497 | 0.0 | 84.86 Neigh | 0.56346 | 0.56346 | 0.56346 | 0.0 | 5.94 Comm | 0.34099 | 0.34099 | 0.34099 | 0.0 | 3.59 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.0013475 | 0.0013475 | 0.0013475 | 0.0 | 0.01 Other | | 0.5301 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27728 ave 27728 max 27728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27728 Ave neighs/atom = 239.034 Neighbor list builds = 93 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324128 -232.81212 -232.81212 41.278328 -52.916608 5.9417636 170.80983 -232.81212 0 1324200 -232.81275 -232.81275 4.8304621 2.4788147 10.697589 1.3149829 -232.81275 0 1324300 -232.81277 -232.81277 0.8674504 0.25468444 2.6471167 -0.29944994 -232.81277 0 1324400 -232.81277 -232.81277 0.13267536 -0.043613528 0.63218041 -0.1905408 -232.81277 0 1324500 -232.81277 -232.81277 -0.039343138 -0.13886964 0.035649349 -0.014809125 -232.81277 0 1324600 -232.81277 -232.81277 -0.0074848179 -0.010142173 -0.0078671639 -0.0044451165 -232.81277 0 1324700 -232.81277 -232.81277 0.00022777288 0.000484831 0.0010473339 -0.00084884632 -232.81277 0 1324800 -232.81277 -232.81277 2.8753371e-07 -1.803945e-06 -1.1994739e-06 3.8660201e-06 -232.81277 0 1324900 -232.81277 -232.81277 4.0165839e-08 3.1277938e-08 4.1367269e-08 4.7852309e-08 -232.81277 0 1325000 -232.81277 -232.81277 1.4813505e-08 6.8007859e-09 2.4925461e-08 1.2714267e-08 -232.81277 0 1325100 -232.81277 -232.81277 -1.6116897e-09 -8.1249789e-09 2.8971161e-09 3.9279371e-10 -232.81277 0 1325103 -232.81277 -232.81277 4.7069518e-10 1.5468896e-09 -5.1026293e-10 3.7545888e-10 -232.81277 0 Loop time of 13.4997 on 1 procs for 975 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.812120626 -232.812773532 -232.812773532 Force two-norm initial, final = 0.399892 5.82216e-12 Force max component initial, final = 0.373823 3.38606e-12 Final line search alpha, max atom move = 1 3.38606e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.998 | 11.998 | 11.998 | 0.0 | 88.87 Neigh | 0.43949 | 0.43949 | 0.43949 | 0.0 | 3.26 Comm | 0.43751 | 0.43751 | 0.43751 | 0.0 | 3.24 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.0019581 | 0.0019581 | 0.0019581 | 0.0 | 0.01 Other | | 0.6227 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27720 ave 27720 max 27720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27720 Ave neighs/atom = 238.966 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325103 -232.79402 -232.79402 21.404313 -26.045739 4.4804288 85.778248 -232.79402 0 1325200 -232.7942 -232.7942 -0.20934732 -0.41013104 -0.68486039 0.46694948 -232.7942 0 1325300 -232.7942 -232.7942 0.031432928 -0.052302121 -0.065096761 0.21169767 -232.7942 0 1325400 -232.7942 -232.7942 0.057014424 0.097965253 0.10015062 -0.0270726 -232.7942 0 1325500 -232.7942 -232.7942 0.15213916 0.2189634 0.082731639 0.15472244 -232.7942 0 1325600 -232.7942 -232.7942 -8.0349959e-05 8.6362076e-05 -0.00041933761 9.1925656e-05 -232.7942 0 1325700 -232.7942 -232.7942 -1.587431e-05 3.2539262e-05 -7.6057356e-05 -4.1048354e-06 -232.7942 0 1325800 -232.7942 -232.7942 -1.5556445e-08 -7.4805889e-08 -2.572273e-08 5.3859283e-08 -232.7942 0 1325900 -232.7942 -232.7942 -1.8817585e-07 -2.477925e-07 -1.9855998e-07 -1.1817508e-07 -232.7942 0 1326000 -232.7942 -232.7942 -5.1081302e-09 -9.4470771e-09 4.4862989e-10 -6.3259434e-09 -232.7942 0 1326073 -232.7942 -232.7942 6.3551977e-10 2.6343925e-11 1.7219891e-09 1.5822627e-10 -232.7942 0 Loop time of 13.1819 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.794021654 -232.794203208 -232.794203208 Force two-norm initial, final = 0.201095 4.22376e-12 Force max component initial, final = 0.187753 3.76932e-12 Final line search alpha, max atom move = 1 3.76932e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.74 | 11.74 | 11.74 | 0.0 | 89.06 Neigh | 0.2814 | 0.2814 | 0.2814 | 0.0 | 2.13 Comm | 0.25107 | 0.25107 | 0.25107 | 0.0 | 1.90 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0018978 | 0.0018978 | 0.0018978 | 0.0 | 0.01 Other | | 0.9069 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27700 ave 27700 max 27700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27700 Ave neighs/atom = 238.793 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 : 1326073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326073 -232.79298 -232.79298 6.5620762 3.6071635 2.4669834 13.612082 -232.79298 0 1326100 -232.793 -232.793 -0.69327598 -0.73935471 -1.3191736 -0.021299661 -232.793 0 1326200 -232.793 -232.793 0.15400068 0.02601362 0.17914825 0.25684019 -232.793 0 1326300 -232.793 -232.793 -0.023398659 -0.06987761 -0.043993502 0.043675134 -232.793 0 1326400 -232.793 -232.793 -0.016943653 0.012605924 -0.011472363 -0.051964519 -232.793 0 1326500 -232.793 -232.793 0.0023689284 0.013173601 0.012580584 -0.0186474 -232.793 0 1326593 -232.793 -232.793 -5.2138623e-05 -7.4242692e-05 8.4891389e-06 -9.0662316e-05 -232.793 0 Loop time of 7.00997 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.792981682 -232.792997215 -232.792997215 Force two-norm initial, final = 0.0333804 4.61537e-07 Force max component initial, final = 0.0297965 1.98458e-07 Final line search alpha, max atom move = 1 1.98458e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1125 | 6.1125 | 6.1125 | 0.0 | 87.20 Neigh | 0.11245 | 0.11245 | 0.11245 | 0.0 | 1.60 Comm | 0.14323 | 0.14323 | 0.14323 | 0.0 | 2.04 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.01 Other | | 0.6406 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27709 ave 27709 max 27709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27709 Ave neighs/atom = 238.871 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 : 1326593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326593 -232.809 -232.809 -17.452971 24.555481 -5.0506996 -71.863694 -232.809 0 1326600 -232.80909 -232.80909 4.8765632 4.8547404 4.1567165 5.6182327 -232.80909 0 1326700 -232.80913 -232.80913 0.7502952 1.2573247 0.71645739 0.27710352 -232.80913 0 1326800 -232.80914 -232.80914 0.29833252 0.0083896675 0.67403739 0.21257052 -232.80914 0 1326900 -232.80914 -232.80914 -0.011762556 -0.13723501 -0.27806803 0.38001537 -232.80914 0 1327000 -232.80914 -232.80914 -0.065761713 -0.024102271 0.18134016 -0.35452303 -232.80914 0 1327100 -232.80914 -232.80914 -0.055243186 -0.13213878 -0.15691851 0.12332773 -232.80914 0 1327200 -232.80914 -232.80914 -0.0071576703 -0.022646291 -0.003401698 0.0045749776 -232.80914 0 1327300 -232.80914 -232.80914 -0.00025184452 -0.00024848966 -0.00023445618 -0.00027258772 -232.80914 0 1327400 -232.80914 -232.80914 4.0961668e-07 4.2018321e-07 3.493895e-07 4.5927734e-07 -232.80914 0 1327500 -232.80914 -232.80914 4.3244451e-09 -1.7043397e-08 4.9341965e-09 2.5082536e-08 -232.80914 0 1327549 -232.80914 -232.80914 -6.7139666e-09 -1.6038616e-08 1.1072117e-09 -5.2104958e-09 -232.80914 0 Loop time of 13.0631 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 = -232.808998298 -232.809136832 -232.809136832 Force two-norm initial, final = 0.170713 3.75978e-11 Force max component initial, final = 0.15731 3.51057e-11 Final line search alpha, max atom move = 1 3.51057e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.635 | 11.635 | 11.635 | 0.0 | 89.07 Neigh | 0.24071 | 0.24071 | 0.24071 | 0.0 | 1.84 Comm | 0.26663 | 0.26663 | 0.26663 | 0.0 | 2.04 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0019484 | 0.0019484 | 0.0019484 | 0.0 | 0.01 Other | | 0.9181 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27721 ave 27721 max 27721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27721 Ave neighs/atom = 238.974 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 : 1327549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327549 -232.84194 -232.84194 -40.127336 44.940344 -8.3181339 -157.00422 -232.84194 0 1327600 -232.84248 -232.84248 2.5418522 13.053719 0.56987026 -5.9980322 -232.84248 0 1327700 -232.84252 -232.84252 -0.034084525 -0.016918043 0.0067994504 -0.092134982 -232.84252 0 1327800 -232.84252 -232.84252 0.062453948 0.046303828 -0.085700926 0.22675894 -232.84252 0 1327900 -232.84252 -232.84252 0.0031088093 0.0053048432 0.0088493051 -0.0048277204 -232.84252 0 1328000 -232.84252 -232.84252 -2.7893289e-05 0.00084808779 -0.0019133555 0.00098158785 -232.84252 0 1328100 -232.84252 -232.84252 -1.8535703e-07 4.2480699e-07 -1.9776882e-06 9.9681013e-07 -232.84252 0 1328200 -232.84252 -232.84252 -6.8355642e-09 -7.6824763e-09 -3.9482236e-09 -8.8759925e-09 -232.84252 0 1328300 -232.84252 -232.84252 1.6003606e-09 -1.7182514e-09 8.2097868e-09 -1.6904537e-09 -232.84252 0 1328304 -232.84252 -232.84252 -7.0035015e-09 -7.9203307e-09 -5.6301751e-10 -1.2527156e-08 -232.84252 0 Loop time of 10.6023 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.841942866 -232.842524663 -232.842524663 Force two-norm initial, final = 0.365531 3.25789e-11 Force max component initial, final = 0.343664 2.7421e-11 Final line search alpha, max atom move = 1 2.7421e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.062 | 9.062 | 9.062 | 0.0 | 85.47 Neigh | 0.48906 | 0.48906 | 0.48906 | 0.0 | 4.61 Comm | 0.29996 | 0.29996 | 0.29996 | 0.0 | 2.83 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.021973 | 0.021973 | 0.021973 | 0.0 | 0.21 Other | | 0.7289 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27745 ave 27745 max 27745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27745 Ave neighs/atom = 239.181 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 : 1328304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328304 -232.89153 -232.89153 -56.822768 67.300356 -10.220217 -227.54844 -232.89153 0 1328400 -232.89275 -232.89275 -1.0800537 -3.6325796 -2.6495967 3.0420151 -232.89275 0 1328500 -232.89278 -232.89278 -0.21800041 -0.091678299 -0.3205825 -0.24174044 -232.89278 0 1328600 -232.89278 -232.89278 -0.13438299 0.33051296 -0.39356716 -0.34009477 -232.89278 0 1328700 -232.89278 -232.89278 -0.041795848 -0.041544973 -0.025498561 -0.058344011 -232.89278 0 1328800 -232.89278 -232.89278 -0.032138262 -0.046242655 -0.01873718 -0.031434951 -232.89278 0 1328856 -232.89278 -232.89278 2.8831173e-06 -8.7426958e-05 7.5174289e-05 2.0902021e-05 -232.89278 0 Loop time of 7.92505 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.891528955 -232.892776214 -232.892776214 Force two-norm initial, final = 0.531177 6.89446e-07 Force max component initial, final = 0.498011 1.9129e-07 Final line search alpha, max atom move = 1 1.9129e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8261 | 6.8261 | 6.8261 | 0.0 | 86.13 Neigh | 0.43187 | 0.43187 | 0.43187 | 0.0 | 5.45 Comm | 0.15875 | 0.15875 | 0.15875 | 0.0 | 2.00 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.01 Other | | 0.5071 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27784 ave 27784 max 27784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27784 Ave neighs/atom = 239.517 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 : 1328856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328856 -232.95705 -232.95705 -68.810679 90.069882 -9.2908012 -287.21112 -232.95705 0 1328900 -232.95894 -232.95894 1.1793563 12.610513 -14.590143 5.5176988 -232.95894 0 1329000 -232.95911 -232.95911 -1.3275387 -4.6831781 -0.39865244 1.0992146 -232.95911 0 1329100 -232.95912 -232.95912 0.10931155 -0.053656057 -1.5938055 1.9753962 -232.95912 0 1329200 -232.95912 -232.95912 0.10052197 0.13891818 0.015213466 0.14743427 -232.95912 0 1329300 -232.95912 -232.95912 -0.031625203 -0.032657539 0.050605963 -0.11282403 -232.95912 0 1329400 -232.95912 -232.95912 2.3945566e-05 0.00025596969 -1.0541652e-05 -0.00017359134 -232.95912 0 1329500 -232.95912 -232.95912 1.6502769e-06 3.6194967e-06 8.6988451e-07 4.6144945e-07 -232.95912 0 1329600 -232.95912 -232.95912 -6.7082262e-08 -8.736437e-09 -2.3847711e-08 -1.6866264e-07 -232.95912 0 1329685 -232.95912 -232.95912 -5.1039548e-09 -9.6755336e-09 2.2680627e-09 -7.9043934e-09 -232.95912 0 Loop time of 11.8478 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 = -232.957045288 -232.959120733 -232.959120733 Force two-norm initial, final = 0.674019 2.87216e-11 Force max component initial, final = 0.628469 2.11645e-11 Final line search alpha, max atom move = 1 2.11645e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.97 | 9.97 | 9.97 | 0.0 | 84.15 Neigh | 0.68312 | 0.68312 | 0.68312 | 0.0 | 5.77 Comm | 0.33147 | 0.33147 | 0.33147 | 0.0 | 2.80 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0016649 | 0.0016649 | 0.0016649 | 0.0 | 0.01 Other | | 0.8612 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27793 ave 27793 max 27793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27793 Ave neighs/atom = 239.595 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329685 -233.03731 -233.03731 -85.963006 102.16898 -9.4805121 -350.57749 -233.03731 0 1329700 -233.03984 -233.03984 -4.3986199 21.447241 40.071082 -74.714183 -233.03984 0 1329800 -233.0404 -233.0404 3.3025654 0.033412783 -1.7232615 11.597545 -233.0404 0 1329900 -233.04041 -233.04041 -0.37126654 -0.11941137 -0.85566869 -0.13871958 -233.04041 0 1330000 -233.04041 -233.04041 -0.22877237 -0.51502361 -0.11088843 -0.060405079 -233.04041 0 1330100 -233.04041 -233.04041 -0.006507179 0.010967687 -0.051803097 0.021313873 -233.04041 0 1330200 -233.04041 -233.04041 0.06342914 0.099032222 0.0408119 0.050443297 -233.04041 0 1330300 -233.04041 -233.04041 -0.0093004133 -0.011263502 -0.0048584406 -0.011779297 -233.04041 0 1330400 -233.04041 -233.04041 0.00074361419 0.001645715 -0.0084596804 0.009044808 -233.04041 0 1330500 -233.04041 -233.04041 -6.0878959e-08 1.0217403e-06 1.2086879e-06 -2.413065e-06 -233.04041 0 1330600 -233.04041 -233.04041 2.1859189e-08 1.8053343e-08 2.0487638e-08 2.7036586e-08 -233.04041 0 1330700 -233.04041 -233.04041 -3.5066237e-09 -2.0954548e-09 -9.877032e-09 1.4526158e-09 -233.04041 0 1330708 -233.04041 -233.04041 -2.0668165e-09 -2.2531261e-09 -8.786489e-10 -3.0686744e-09 -233.04041 0 Loop time of 14.1584 on 1 procs for 1023 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.037314319 -233.040407155 -233.040407155 Force two-norm initial, final = 0.817363 1.36275e-11 Force max component initial, final = 0.766949 6.71372e-12 Final line search alpha, max atom move = 1 6.71372e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.493 | 12.493 | 12.493 | 0.0 | 88.24 Neigh | 0.39012 | 0.39012 | 0.39012 | 0.0 | 2.76 Comm | 0.37462 | 0.37462 | 0.37462 | 0.0 | 2.65 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.00 Modify | 0.002095 | 0.002095 | 0.002095 | 0.0 | 0.01 Other | | 0.8976 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27701 ave 27701 max 27701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27701 Ave neighs/atom = 238.802 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 : 1330708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330708 -233.13044 -233.13044 -96.161855 114.74446 -5.2488877 -397.98114 -233.13044 0 1330800 -233.13449 -233.13449 -5.09131 2.3638281 -11.847541 -5.7902166 -233.13449 0 1330900 -233.13454 -233.13454 0.30212867 1.0025159 0.37247621 -0.46860607 -233.13454 0 1331000 -233.13454 -233.13454 0.011808527 -0.0023850477 0.041058298 -0.0032476699 -233.13454 0 1331100 -233.13454 -233.13454 0.00078246955 0.0076056361 -0.021120086 0.015861858 -233.13454 0 1331200 -233.13454 -233.13454 0.00024395969 0.00041481369 0.00039771335 -8.0647953e-05 -233.13454 0 1331300 -233.13454 -233.13454 -1.8189262e-07 -4.7269015e-07 2.2165536e-08 -9.5153255e-08 -233.13454 0 1331400 -233.13454 -233.13454 3.3226497e-09 4.8670141e-09 1.1495731e-09 3.951362e-09 -233.13454 0 1331500 -233.13454 -233.13454 1.6787143e-09 2.0330007e-09 3.0229347e-09 -1.9792405e-11 -233.13454 0 1331540 -233.13454 -233.13454 -1.5884391e-09 2.0736426e-09 -1.164855e-09 -5.6741048e-09 -233.13454 0 Loop time of 11.9491 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.130443746 -233.134537208 -233.134537208 Force two-norm initial, final = 0.92699 1.43091e-11 Force max component initial, final = 0.870408 1.24107e-11 Final line search alpha, max atom move = 1 1.24107e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.215 | 10.215 | 10.215 | 0.0 | 85.49 Neigh | 0.6189 | 0.6189 | 0.6189 | 0.0 | 5.18 Comm | 0.30777 | 0.30777 | 0.30777 | 0.0 | 2.58 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.0016825 | 0.0016825 | 0.0016825 | 0.0 | 0.01 Other | | 0.8052 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27675 ave 27675 max 27675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27675 Ave neighs/atom = 238.578 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 : 1331540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331540 -233.23364 -233.23364 -99.663877 123.17329 -2.0551726 -420.10975 -233.23364 0 1331600 -233.23831 -233.23831 -1.7662577 -3.4444376 -2.9431345 1.088799 -233.23831 0 1331700 -233.23848 -233.23848 -0.84902897 -0.86580378 -2.2912858 0.61000268 -233.23848 0 1331800 -233.23848 -233.23848 0.5913561 0.41152226 0.24720355 1.1153425 -233.23848 0 1331900 -233.23848 -233.23848 -0.49593334 -0.43701655 -0.57482081 -0.47596264 -233.23848 0 1332000 -233.23848 -233.23848 0.0066796729 -0.087345691 0.041688984 0.065695726 -233.23848 0 1332100 -233.23848 -233.23848 0.0013005592 -0.00036794695 0.0030232679 0.0012463566 -233.23848 0 1332200 -233.23848 -233.23848 3.7881789e-05 3.500165e-05 4.6916714e-05 3.1727004e-05 -233.23848 0 1332289 -233.23848 -233.23848 -2.9800568e-07 -3.3482029e-07 -3.1632144e-07 -2.4287529e-07 -233.23848 0 Loop time of 10.7714 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.233637686 -233.238481121 -233.238481121 Force two-norm initial, final = 0.980872 1.20352e-09 Force max component initial, final = 0.918511 7.31649e-10 Final line search alpha, max atom move = 1 7.31649e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2108 | 9.2108 | 9.2108 | 0.0 | 85.51 Neigh | 0.60757 | 0.60757 | 0.60757 | 0.0 | 5.64 Comm | 0.28167 | 0.28167 | 0.28167 | 0.0 | 2.61 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.001514 | 0.001514 | 0.001514 | 0.0 | 0.01 Other | | 0.6696 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332289 -233.34251 -233.34251 -106.2806 118.64909 0.89047411 -438.38136 -233.34251 0 1332300 -233.34677 -233.34677 -24.039893 28.591672 -35.821474 -64.889876 -233.34677 0 1332400 -233.34778 -233.34778 0.68140307 -0.013881701 2.6297114 -0.57162048 -233.34778 0 1332500 -233.3478 -233.3478 0.60342132 3.117887 -0.81378587 -0.4938372 -233.3478 0 1332600 -233.3478 -233.3478 0.41061849 -0.64521814 0.5437004 1.3333732 -233.3478 0 1332700 -233.3478 -233.3478 -0.11330658 -0.3250332 0.14459798 -0.15948453 -233.3478 0 1332800 -233.3478 -233.3478 -0.0056296883 -0.025664957 0.015748555 -0.0069726636 -233.3478 0 1332900 -233.3478 -233.3478 -0.00047134796 -4.2553605e-05 -0.00065365593 -0.00071783435 -233.3478 0 1333000 -233.3478 -233.3478 -0.0013064086 -0.001313885 -0.0012976281 -0.0013077128 -233.3478 0 1333100 -233.3478 -233.3478 -1.9172308e-08 -3.3859068e-08 -2.2830452e-08 -8.2740526e-10 -233.3478 0 1333108 -233.3478 -233.3478 -5.4875537e-09 -6.055933e-09 -4.1989667e-09 -6.2077613e-09 -233.3478 0 Loop time of 11.757 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.342513581 -233.347800819 -233.347800819 Force two-norm initial, final = 1.01756 5.1606e-11 Force max component initial, final = 0.958144 1.35698e-11 Final line search alpha, max atom move = 1 1.35698e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9203 | 9.9203 | 9.9203 | 0.0 | 84.38 Neigh | 0.66681 | 0.66681 | 0.66681 | 0.0 | 5.67 Comm | 0.28647 | 0.28647 | 0.28647 | 0.0 | 2.44 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.018045 | 0.018045 | 0.018045 | 0.0 | 0.15 Other | | 0.8651 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 121 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 : 1333108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333108 -233.45134 -233.45134 -108.86097 102.77495 7.2702633 -436.62812 -233.45134 0 1333200 -233.45653 -233.45653 -0.86246037 -0.24558812 -0.14698373 -2.1948093 -233.45653 0 1333300 -233.45659 -233.45659 1.4864655 1.951709 4.2719582 -1.7642709 -233.45659 0 1333400 -233.4566 -233.4566 -0.60595581 0.79220943 -1.8179486 -0.79212827 -233.4566 0 1333500 -233.4566 -233.4566 0.28440471 0.3105511 0.20613591 0.33652713 -233.4566 0 1333600 -233.4566 -233.4566 0.12863301 0.13931175 -0.092327123 0.33891439 -233.4566 0 1333700 -233.4566 -233.4566 0.077275108 0.070670345 0.14718141 0.013973572 -233.4566 0 1333800 -233.4566 -233.4566 0.0083734046 0.01578746 -0.0033825537 0.012715308 -233.4566 0 1333900 -233.4566 -233.4566 -0.00028125865 0.0033408337 0.00052107364 -0.0047056833 -233.4566 0 1334000 -233.4566 -233.4566 -3.6766634e-05 -0.00012814262 0.00010776778 -8.9925058e-05 -233.4566 0 1334100 -233.4566 -233.4566 -7.1645493e-06 -3.0598681e-06 -1.1063789e-05 -7.3699905e-06 -233.4566 0 1334200 -233.4566 -233.4566 1.623713e-07 -2.3571687e-07 -1.1769292e-07 8.4052369e-07 -233.4566 0 1334208 -233.4566 -233.4566 6.0676238e-09 -2.326856e-08 -2.8706623e-08 7.0178055e-08 -233.4566 0 Loop time of 15.3934 on 1 procs for 1100 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.451338374 -233.456599451 -233.456599451 Force two-norm initial, final = 1.00506 2.81104e-10 Force max component initial, final = 0.954001 1.53358e-10 Final line search alpha, max atom move = 1 1.53358e-10 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.342 | 13.342 | 13.342 | 0.0 | 86.67 Neigh | 0.50964 | 0.50964 | 0.50964 | 0.0 | 3.31 Comm | 0.58936 | 0.58936 | 0.58936 | 0.0 | 3.83 Output | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.00 Modify | 0.002233 | 0.002233 | 0.002233 | 0.0 | 0.01 Other | | 0.9496 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 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 : 1334208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334208 -233.55314 -233.55314 -97.16788 83.450876 19.456443 -394.41096 -233.55314 0 1334300 -233.55759 -233.55759 14.966542 14.034705 3.6597203 27.2052 -233.55759 0 1334400 -233.55761 -233.55761 -0.10916051 -0.13432622 -0.15663848 -0.036516828 -233.55761 0 1334500 -233.55761 -233.55761 -0.016633313 0.25251822 -0.03946421 -0.26295395 -233.55761 0 1334600 -233.55761 -233.55761 -0.0058037105 0.018290702 -0.021752487 -0.013949346 -233.55761 0 1334672 -233.55761 -233.55761 0.013669861 0.026755671 0.012444092 0.0018098215 -233.55761 0 Loop time of 6.7615 on 1 procs for 464 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.553138037 -233.557608357 -233.557608357 Force two-norm initial, final = 0.905199 6.64461e-05 Force max component initial, final = 0.861484 5.84122e-05 Final line search alpha, max atom move = 1 5.84122e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5837 | 5.5837 | 5.5837 | 0.0 | 82.58 Neigh | 0.4958 | 0.4958 | 0.4958 | 0.0 | 7.33 Comm | 0.20734 | 0.20734 | 0.20734 | 0.0 | 3.07 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.01 Other | | 0.4736 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 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 : 1334672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334672 -233.6397 -233.6397 -79.159408 50.972352 37.16816 -325.61874 -233.6397 0 1334700 -233.64246 -233.64246 -22.148064 13.238478 -58.136326 -21.546343 -233.64246 0 1334800 -233.64282 -233.64282 -0.73659184 -0.86362473 0.3042315 -1.6503823 -233.64282 0 1334900 -233.64283 -233.64283 0.092301365 0.27186573 0.0011308717 0.0039074902 -233.64283 0 1335000 -233.64283 -233.64283 0.040206373 -0.033408399 0.072414695 0.081612823 -233.64283 0 1335100 -233.64283 -233.64283 -0.031305209 0.001452561 -0.069704301 -0.025663887 -233.64283 0 1335102 -233.64283 -233.64283 -0.00030178211 0.00016433869 0.0025649362 -0.0036346212 -233.64283 0 Loop time of 6.22868 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.639697372 -233.642826602 -233.642826602 Force two-norm initial, final = 0.744651 1.8141e-05 Force max component initial, final = 0.711023 7.93779e-06 Final line search alpha, max atom move = 1 7.93779e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1402 | 5.1402 | 5.1402 | 0.0 | 82.52 Neigh | 0.48409 | 0.48409 | 0.48409 | 0.0 | 7.77 Comm | 0.20061 | 0.20061 | 0.20061 | 0.0 | 3.22 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.021256 | 0.021256 | 0.021256 | 0.0 | 0.34 Other | | 0.3824 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27658 ave 27658 max 27658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27658 Ave neighs/atom = 238.431 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 : 1335102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335102 -233.70273 -233.70273 -58.040922 7.5136457 54.073212 -235.70962 -233.70273 0 1335200 -233.70439 -233.70439 0.80607091 0.74160823 0.71498358 0.96162091 -233.70439 0 1335300 -233.70439 -233.70439 0.21858236 0.4048795 -0.019456915 0.27032451 -233.70439 0 1335400 -233.70439 -233.70439 0.21549543 0.26445968 0.28645897 0.095567657 -233.70439 0 1335500 -233.70439 -233.70439 0.0026618179 0.013389726 -0.0078754991 0.0024712269 -233.70439 0 1335560 -233.70439 -233.70439 0.0029770702 0.024485091 -0.00018287705 -0.015371003 -233.70439 0 Loop time of 6.61547 on 1 procs for 458 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 = -233.702730753 -233.704394601 -233.704394601 Force two-norm initial, final = 0.5431 6.453e-05 Force max component initial, final = 0.514585 5.34424e-05 Final line search alpha, max atom move = 1 5.34424e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.757 | 5.757 | 5.757 | 0.0 | 87.02 Neigh | 0.36709 | 0.36709 | 0.36709 | 0.0 | 5.55 Comm | 0.14064 | 0.14064 | 0.14064 | 0.0 | 2.13 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.01 Other | | 0.3496 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27663 ave 27663 max 27663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27663 Ave neighs/atom = 238.474 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335560 -233.73639 -233.73639 -28.188261 -38.438585 72.463053 -118.58925 -233.73639 0 1335600 -233.73683 -233.73683 -0.15304831 5.095972 -9.9499985 4.3948815 -233.73683 0 1335700 -233.73686 -233.73686 2.0508254 3.9723468 4.4198592 -2.2397297 -233.73686 0 1335800 -233.73687 -233.73687 0.18896353 0.22469456 -0.11090985 0.45310588 -233.73687 0 1335900 -233.73687 -233.73687 0.05501999 -0.0056654974 0.052483359 0.11824211 -233.73687 0 1336000 -233.73687 -233.73687 0.039358809 -0.02014373 0.068461253 0.069758905 -233.73687 0 1336100 -233.73687 -233.73687 0.01010792 0.015124413 -0.018879842 0.034079189 -233.73687 0 1336200 -233.73687 -233.73687 0.015806993 0.057100453 -0.071490703 0.06181123 -233.73687 0 1336300 -233.73687 -233.73687 0.0062570371 0.0067568485 0.0063742697 0.0056399932 -233.73687 0 1336331 -233.73687 -233.73687 0.0046870798 0.0050102693 0.0059182089 0.0031327612 -233.73687 0 Loop time of 10.7763 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.736387235 -233.736866102 -233.736866102 Force two-norm initial, final = 0.322074 1.87044e-05 Force max component initial, final = 0.258854 1.29158e-05 Final line search alpha, max atom move = 1 1.29158e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3055 | 9.3055 | 9.3055 | 0.0 | 86.35 Neigh | 0.45583 | 0.45583 | 0.45583 | 0.0 | 4.23 Comm | 0.34114 | 0.34114 | 0.34114 | 0.0 | 3.17 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.0015504 | 0.0015504 | 0.0015504 | 0.0 | 0.01 Other | | 0.6719 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27647 ave 27647 max 27647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27647 Ave neighs/atom = 238.336 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 : 1336331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336331 -233.73862 -233.73862 -4.1208458 -88.927795 83.676507 -7.1112494 -233.73862 0 1336400 -233.73868 -233.73868 0.4253051 1.5065716 2.0048068 -2.235463 -233.73868 0 1336500 -233.73868 -233.73868 0.45656508 0.8238378 -0.12887965 0.67473709 -233.73868 0 1336600 -233.73868 -233.73868 0.041350447 -0.20491353 0.15595498 0.1730099 -233.73868 0 1336700 -233.73868 -233.73868 0.032234077 0.038664505 0.025314381 0.032723346 -233.73868 0 1336800 -233.73868 -233.73868 0.0013983698 0.0052144392 0.0012110897 -0.0022304195 -233.73868 0 1336900 -233.73868 -233.73868 0.00011389872 3.8219655e-05 0.00016271782 0.00014075868 -233.73868 0 1337000 -233.73868 -233.73868 1.3047274e-05 1.457016e-05 6.559514e-06 1.8012148e-05 -233.73868 0 1337100 -233.73868 -233.73868 -2.1485045e-09 -8.7082968e-09 1.0631034e-08 -8.3682504e-09 -233.73868 0 1337200 -233.73868 -233.73868 1.6471134e-09 2.2388116e-09 1.316672e-09 1.3858565e-09 -233.73868 0 1337245 -233.73868 -233.73868 4.6372758e-10 6.4091832e-10 1.1607445e-10 6.3418997e-10 -233.73868 0 Loop time of 12.3615 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.738624433 -233.738684627 -233.738684627 Force two-norm initial, final = 0.267562 2.5324e-12 Force max component initial, final = 0.194096 1.39909e-12 Final line search alpha, max atom move = 1 1.39909e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.229 | 11.229 | 11.229 | 0.0 | 90.83 Neigh | 0.075909 | 0.075909 | 0.075909 | 0.0 | 0.61 Comm | 0.20546 | 0.20546 | 0.20546 | 0.0 | 1.66 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0018644 | 0.0018644 | 0.0018644 | 0.0 | 0.02 Other | | 0.8494 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27643 ave 27643 max 27643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27643 Ave neighs/atom = 238.302 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 : 1337245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337245 -233.71214 -233.71214 28.307706 -125.21989 98.056758 112.08625 -233.71214 0 1337300 -233.71254 -233.71254 0.49844316 -6.5359176 6.1730755 1.8581716 -233.71254 0 1337400 -233.71255 -233.71255 -0.4068742 -0.30393052 -0.39692058 -0.5197715 -233.71255 0 1337500 -233.71255 -233.71255 -0.14088878 -0.1862295 -0.10148122 -0.13495562 -233.71255 0 1337600 -233.71255 -233.71255 0.0071501339 0.0069969794 0.0069230468 0.0075303757 -233.71255 0 1337633 -233.71255 -233.71255 6.99574e-06 1.7383665e-05 1.070541e-05 -7.1018554e-06 -233.71255 0 Loop time of 5.42967 on 1 procs for 388 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.712142803 -233.712550266 -233.712550266 Force two-norm initial, final = 0.428754 1.13572e-06 Force max component initial, final = 0.273305 2.10947e-07 Final line search alpha, max atom move = 1 2.10947e-07 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6782 | 4.6782 | 4.6782 | 0.0 | 86.16 Neigh | 0.28199 | 0.28199 | 0.28199 | 0.0 | 5.19 Comm | 0.08529 | 0.08529 | 0.08529 | 0.0 | 1.57 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.01 Other | | 0.3833 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27616 ave 27616 max 27616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27616 Ave neighs/atom = 238.069 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 : 1337633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337633 -233.6633 -233.6633 50.278466 -150.0811 102.43448 198.48201 -233.6633 0 1337700 -233.66443 -233.66443 1.2067835 12.594303 -4.8751452 -4.0988071 -233.66443 0 1337800 -233.66445 -233.66445 0.06272521 0.9180225 0.28360319 -1.0134501 -233.66445 0 1337900 -233.66446 -233.66446 -0.45777947 0.043618193 -0.42030479 -0.99665182 -233.66446 0 1338000 -233.66446 -233.66446 -0.87818487 -1.2945237 -0.38998282 -0.95004815 -233.66446 0 1338100 -233.66446 -233.66446 -0.020653496 -0.17560526 0.062583306 0.051061467 -233.66446 0 1338200 -233.66446 -233.66446 0.017981246 0.070668316 0.052276643 -0.06900122 -233.66446 0 1338300 -233.66446 -233.66446 0.063051217 0.0049979534 0.14076019 0.043395504 -233.66446 0 1338400 -233.66446 -233.66446 -0.0080926063 -0.0079156727 -0.0069369928 -0.0094251534 -233.66446 0 1338500 -233.66446 -233.66446 -0.00052581428 -0.00028782781 -0.00053623485 -0.00075338018 -233.66446 0 1338506 -233.66446 -233.66446 -8.3569408e-05 -0.00012818863 -0.0004697075 0.00034718791 -233.66446 0 Loop time of 11.9978 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.663304041 -233.664456478 -233.664456478 Force two-norm initial, final = 0.59668 1.30716e-06 Force max component initial, final = 0.433238 1.02519e-06 Final line search alpha, max atom move = 1 1.02519e-06 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.652 | 10.652 | 10.652 | 0.0 | 88.79 Neigh | 0.30605 | 0.30605 | 0.30605 | 0.0 | 2.55 Comm | 0.29673 | 0.29673 | 0.29673 | 0.0 | 2.47 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.00172 | 0.00172 | 0.00172 | 0.0 | 0.01 Other | | 0.7405 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27610 ave 27610 max 27610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27610 Ave neighs/atom = 238.017 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 : 1338506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338506 -233.60023 -233.60023 64.069248 -166.73208 101.31661 257.62322 -233.60023 0 1338600 -233.60207 -233.60207 0.12896573 0.25765201 0.45707096 -0.32782578 -233.60207 0 1338700 -233.60208 -233.60208 -0.42611614 -1.6620045 0.033521681 0.35013438 -233.60208 0 1338800 -233.60208 -233.60208 -0.1456481 -0.33226048 0.14629576 -0.25097959 -233.60208 0 1338900 -233.60208 -233.60208 -0.0090744255 -0.0054231551 -0.0113236 -0.010476521 -233.60208 0 1339000 -233.60208 -233.60208 -0.011005577 -0.023663076 -0.020570223 0.011216569 -233.60208 0 1339051 -233.60208 -233.60208 0.00019464243 -0.00027672579 0.00058746745 0.00027318562 -233.60208 0 Loop time of 7.72283 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.600226072 -233.602082373 -233.602082373 Force two-norm initial, final = 0.718419 2.46852e-06 Force max component initial, final = 0.562399 1.28244e-06 Final line search alpha, max atom move = 1 1.28244e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5062 | 6.5062 | 6.5062 | 0.0 | 84.25 Neigh | 0.39284 | 0.39284 | 0.39284 | 0.0 | 5.09 Comm | 0.23462 | 0.23462 | 0.23462 | 0.0 | 3.04 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.021489 | 0.021489 | 0.021489 | 0.0 | 0.28 Other | | 0.5675 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27610 ave 27610 max 27610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27610 Ave neighs/atom = 238.017 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 : 1339051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339051 -233.53107 -233.53107 70.738986 -170.17209 97.066631 285.32242 -233.53107 0 1339100 -233.5332 -233.5332 -9.4555466 -14.706429 4.6616195 -18.32183 -233.5332 0 1339200 -233.53329 -233.53329 4.2849372 3.0123573 7.7061734 2.1362808 -233.53329 0 1339300 -233.53329 -233.53329 0.079406254 0.015152331 0.082824751 0.14024168 -233.53329 0 1339400 -233.53329 -233.53329 0.21613197 0.096693983 0.24535727 0.30634466 -233.53329 0 1339500 -233.53329 -233.53329 0.00054519652 -0.0058448893 0.011157945 -0.0036774665 -233.53329 0 1339600 -233.53329 -233.53329 -0.0022567763 0.0012220441 -0.0096477652 0.0016553921 -233.53329 0 1339700 -233.53329 -233.53329 0.00018472367 0.00024416009 0.00033699266 -2.6981745e-05 -233.53329 0 1339800 -233.53329 -233.53329 -1.6843959e-06 7.3435346e-07 -4.1422062e-06 -1.6453349e-06 -233.53329 0 1339900 -233.53329 -233.53329 -2.2846241e-08 -8.2128076e-08 1.7045625e-08 -3.4562724e-09 -233.53329 0 1339974 -233.53329 -233.53329 1.2336205e-09 7.0072688e-10 1.9376826e-09 1.0624521e-09 -233.53329 0 Loop time of 12.839 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 = -233.531071932 -233.533287171 -233.533287171 Force two-norm initial, final = 0.770398 6.84837e-12 Force max component initial, final = 0.62297 4.2308e-12 Final line search alpha, max atom move = 1 4.2308e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.985 | 10.985 | 10.985 | 0.0 | 85.56 Neigh | 0.49553 | 0.49553 | 0.49553 | 0.0 | 3.86 Comm | 0.45154 | 0.45154 | 0.45154 | 0.0 | 3.52 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.022274 | 0.022274 | 0.022274 | 0.0 | 0.17 Other | | 0.8842 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27751 ave 27751 max 27751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27751 Ave neighs/atom = 239.233 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 : 1339974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339974 -233.46289 -233.46289 69.962295 -162.42424 87.044687 285.26643 -233.46289 0 1340000 -233.46485 -233.46485 -0.73225886 3.3782715 0.65767097 -6.232719 -233.46485 0 1340100 -233.46505 -233.46505 0.99661914 -0.42505036 3.5750748 -0.16016704 -233.46505 0 1340200 -233.46505 -233.46505 -0.38620832 -0.5159803 -0.56279603 -0.079848627 -233.46505 0 1340300 -233.46505 -233.46505 -0.45362024 -0.6511806 -0.4966687 -0.21301143 -233.46505 0 1340400 -233.46505 -233.46505 -0.075845124 0.0021826896 -0.27380001 0.044081948 -233.46505 0 1340500 -233.46505 -233.46505 -0.11291152 -0.14091133 -0.34881967 0.15099645 -233.46505 0 1340600 -233.46505 -233.46505 -0.014900675 -0.04978623 -0.0089085424 0.013992746 -233.46505 0 1340700 -233.46505 -233.46505 0.040637552 0.038899279 0.048331693 0.034681683 -233.46505 0 1340784 -233.46505 -233.46505 -0.00037020949 -7.7834299e-05 -0.0006349605 -0.00039783367 -233.46505 0 Loop time of 11.3817 on 1 procs for 810 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.462886741 -233.465050229 -233.465050229 Force two-norm initial, final = 0.756413 1.79885e-06 Force max component initial, final = 0.622963 1.38669e-06 Final line search alpha, max atom move = 1 1.38669e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.017 | 10.017 | 10.017 | 0.0 | 88.01 Neigh | 0.51993 | 0.51993 | 0.51993 | 0.0 | 4.57 Comm | 0.24606 | 0.24606 | 0.24606 | 0.0 | 2.16 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.0016625 | 0.0016625 | 0.0016625 | 0.0 | 0.01 Other | | 0.5969 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27772 ave 27772 max 27772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27772 Ave neighs/atom = 239.414 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 : 1340784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340784 -233.40107 -233.40107 64.893344 -141.37149 72.913577 263.13794 -233.40107 0 1340800 -233.40259 -233.40259 8.8243602 6.0768443 -23.08185 43.478086 -233.40259 0 1340900 -233.40287 -233.40287 -0.43625316 3.2388594 -1.7055115 -2.8421074 -233.40287 0 1341000 -233.40287 -233.40287 0.070035405 0.45699294 -0.022496234 -0.2243905 -233.40287 0 1341100 -233.40287 -233.40287 0.44110412 0.31485521 0.61137179 0.39708535 -233.40287 0 1341200 -233.40287 -233.40287 0.00078861218 0.050518168 -0.026231426 -0.021920906 -233.40287 0 1341300 -233.40287 -233.40287 -0.00015398105 0.0012676261 -0.00048042247 -0.0012491468 -233.40287 0 1341400 -233.40287 -233.40287 -7.3872191e-07 -1.323513e-06 3.569698e-07 -1.2496225e-06 -233.40287 0 1341500 -233.40287 -233.40287 5.574524e-09 -2.051799e-09 2.5837337e-08 -7.0619655e-09 -233.40287 0 1341565 -233.40287 -233.40287 2.9189834e-09 2.6659405e-09 4.6423415e-09 1.4486681e-09 -233.40287 0 Loop time of 10.8908 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 = -233.401068774 -233.402868145 -233.402868145 Force two-norm initial, final = 0.685174 1.26789e-11 Force max component initial, final = 0.574746 1.01405e-11 Final line search alpha, max atom move = 1 1.01405e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5295 | 9.5295 | 9.5295 | 0.0 | 87.50 Neigh | 0.3763 | 0.3763 | 0.3763 | 0.0 | 3.46 Comm | 0.41109 | 0.41109 | 0.41109 | 0.0 | 3.77 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0015879 | 0.0015879 | 0.0015879 | 0.0 | 0.01 Other | | 0.572 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27757 ave 27757 max 27757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27757 Ave neighs/atom = 239.284 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 : 1341565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341565 -233.3494 -233.3494 54.631656 -113.66216 59.803634 217.7535 -233.3494 0 1341600 -233.35058 -233.35058 -5.2916068 -14.053184 -0.74124053 -1.0803958 -233.35058 0 1341700 -233.35065 -233.35065 -0.16203798 2.6306516 -1.9262972 -1.1904683 -233.35065 0 1341800 -233.35066 -233.35066 0.13492124 0.11198137 0.099466518 0.19331584 -233.35066 0 1341900 -233.35066 -233.35066 -0.01047595 -0.03569835 0.064147967 -0.059877465 -233.35066 0 1342000 -233.35066 -233.35066 0.013940254 0.106176 -0.069422013 0.005066776 -233.35066 0 1342100 -233.35066 -233.35066 0.00032124249 -0.0069623229 0.0066774943 0.0012485561 -233.35066 0 1342200 -233.35066 -233.35066 0.0035797343 0.0075066661 0.0074988066 -0.0042662698 -233.35066 0 1342300 -233.35066 -233.35066 8.9508947e-06 -0.00096862135 0.00075157834 0.00024389569 -233.35066 0 1342400 -233.35066 -233.35066 6.1776785e-09 -5.5902332e-08 -2.4788761e-07 3.2232298e-07 -233.35066 0 1342500 -233.35066 -233.35066 -1.1912279e-08 -3.1373468e-09 -2.2467942e-08 -1.013155e-08 -233.35066 0 1342515 -233.35066 -233.35066 8.7863161e-10 8.0255024e-10 2.112623e-09 -2.7927845e-10 -233.35066 0 Loop time of 13.426 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 = -233.349399049 -233.350659443 -233.350659443 Force two-norm initial, final = 0.563853 6.30258e-12 Force max component initial, final = 0.475702 4.61553e-12 Final line search alpha, max atom move = 1 4.61553e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.518 | 11.518 | 11.518 | 0.0 | 85.79 Neigh | 0.65167 | 0.65167 | 0.65167 | 0.0 | 4.85 Comm | 0.3742 | 0.3742 | 0.3742 | 0.0 | 2.79 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0019383 | 0.0019383 | 0.0019383 | 0.0 | 0.01 Other | | 0.8801 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27800 ave 27800 max 27800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27800 Ave neighs/atom = 239.655 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342515 -233.31053 -233.31053 42.041215 -81.788992 44.259199 163.65344 -233.31053 0 1342600 -233.31123 -233.31123 -0.17696939 0.98217297 -2.6029015 1.0898204 -233.31123 0 1342700 -233.31124 -233.31124 0.31725556 0.98439214 0.17332288 -0.20594835 -233.31124 0 1342800 -233.31124 -233.31124 0.074798837 0.14360896 0.21424796 -0.13346041 -233.31124 0 1342900 -233.31124 -233.31124 0.00072957314 0.0051046591 -0.0014465468 -0.0014693928 -233.31124 0 1343000 -233.31124 -233.31124 -8.3559264e-08 -5.321554e-06 3.7297863e-06 1.3410899e-06 -233.31124 0 1343100 -233.31124 -233.31124 -4.5650283e-08 -3.9440692e-09 -8.0006017e-08 -5.3000763e-08 -233.31124 0 1343157 -233.31124 -233.31124 7.8207392e-09 1.1169693e-08 9.3760896e-09 2.9164351e-09 -233.31124 0 Loop time of 8.92034 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.310527378 -233.31124197 -233.31124197 Force two-norm initial, final = 0.420095 3.57096e-11 Force max component initial, final = 0.357572 2.44106e-11 Final line search alpha, max atom move = 1 2.44106e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6921 | 7.6921 | 7.6921 | 0.0 | 86.23 Neigh | 0.24612 | 0.24612 | 0.24612 | 0.0 | 2.76 Comm | 0.1979 | 0.1979 | 0.1979 | 0.0 | 2.22 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.01 Other | | 0.7827 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27832 ave 27832 max 27832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27832 Ave neighs/atom = 239.931 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 : 1343157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343157 -233.28632 -233.28632 21.086336 -55.762609 23.99295 95.028666 -233.28632 0 1343200 -233.28659 -233.28659 -1.4722909 -2.0882974 -0.62020207 -1.7083732 -233.28659 0 1343300 -233.2866 -233.2866 0.51075755 -0.24991601 1.0604944 0.72169421 -233.2866 0 1343400 -233.2866 -233.2866 -0.39601525 -0.58414474 0.017533916 -0.62143493 -233.2866 0 1343500 -233.2866 -233.2866 -0.45476798 -1.0222966 -0.61899149 0.27698414 -233.2866 0 1343600 -233.2866 -233.2866 -0.027761079 -0.13498558 0.18918601 -0.13748367 -233.2866 0 1343700 -233.2866 -233.2866 -0.00065179599 0.0040391292 -0.00073800562 -0.0052565115 -233.2866 0 1343800 -233.2866 -233.2866 -0.0020192214 -0.0028430645 -0.0015795336 -0.001635066 -233.2866 0 1343900 -233.2866 -233.2866 1.9417208e-07 7.3466257e-05 -2.12866e-05 -5.1597141e-05 -233.2866 0 1344000 -233.2866 -233.2866 3.8039562e-09 6.6856946e-09 1.7340388e-09 2.9921353e-09 -233.2866 0 1344034 -233.2866 -233.2866 -2.598903e-09 4.8125309e-09 1.0475477e-09 -1.3656788e-08 -233.2866 0 Loop time of 11.9671 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.286323503 -233.286599869 -233.286599869 Force two-norm initial, final = 0.252072 3.34933e-11 Force max component initial, final = 0.207656 2.98418e-11 Final line search alpha, max atom move = 1 2.98418e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.588 | 10.588 | 10.588 | 0.0 | 88.48 Neigh | 0.1374 | 0.1374 | 0.1374 | 0.0 | 1.15 Comm | 0.3482 | 0.3482 | 0.3482 | 0.0 | 2.91 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0017545 | 0.0017545 | 0.0017545 | 0.0 | 0.01 Other | | 0.8915 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27857 ave 27857 max 27857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27857 Ave neighs/atom = 240.147 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 : 1344034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344034 -233.27774 -233.27774 6.781296 -18.598815 6.8906913 32.052012 -233.27774 0 1344100 -233.27778 -233.27778 0.048806939 -2.1300067 1.957272 0.31915554 -233.27778 0 1344200 -233.27778 -233.27778 -0.20933258 0.098002775 -0.74427923 0.018278714 -233.27778 0 1344300 -233.27778 -233.27778 -0.097294616 -0.0013964331 -0.076510383 -0.21397703 -233.27778 0 1344400 -233.27778 -233.27778 -0.00019985185 0.0038680878 0.0039026911 -0.0083703344 -233.27778 0 1344500 -233.27778 -233.27778 -9.5715533e-08 -1.5680693e-07 -1.9122421e-07 6.0884543e-08 -233.27778 0 1344564 -233.27778 -233.27778 -1.4970999e-09 2.9502553e-09 2.5519601e-09 -9.9935153e-09 -233.27778 0 Loop time of 7.15924 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.277744132 -233.277784033 -233.277784033 Force two-norm initial, final = 0.0850006 5.08084e-11 Force max component initial, final = 0.0700446 2.1839e-11 Final line search alpha, max atom move = 1 2.1839e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4691 | 6.4691 | 6.4691 | 0.0 | 90.36 Neigh | 0.045645 | 0.045645 | 0.045645 | 0.0 | 0.64 Comm | 0.20496 | 0.20496 | 0.20496 | 0.0 | 2.86 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.02 Other | | 0.4382 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 1344564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344564 -233.28501 -233.28501 -8.4333619 15.945265 -7.2883109 -33.95704 -233.28501 0 1344600 -233.28504 -233.28504 -1.1963904 -5.0367261 2.0192191 -0.57166429 -233.28504 0 1344700 -233.28504 -233.28504 -0.20598856 -0.88111228 0.41168342 -0.14853683 -233.28504 0 1344800 -233.28504 -233.28504 0.15971947 0.28972183 -0.085505983 0.27494258 -233.28504 0 1344900 -233.28504 -233.28504 0.078876137 -0.02134678 0.27621169 -0.018236502 -233.28504 0 1345000 -233.28504 -233.28504 0.0041646198 -0.0036232641 0.0078827102 0.0082344132 -233.28504 0 1345100 -233.28504 -233.28504 0.0049161131 0.00959863 0.0018344663 0.0033152429 -233.28504 0 1345153 -233.28504 -233.28504 -0.0012997774 -0.0025956522 0.0024593536 -0.0037630336 -233.28504 0 Loop time of 8.02103 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.285010647 -233.285042424 -233.285042424 Force two-norm initial, final = 0.0853756 1.46633e-05 Force max component initial, final = 0.0742093 8.22377e-06 Final line search alpha, max atom move = 1 8.22377e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.192 | 7.192 | 7.192 | 0.0 | 89.66 Neigh | 0.097736 | 0.097736 | 0.097736 | 0.0 | 1.22 Comm | 0.15583 | 0.15583 | 0.15583 | 0.0 | 1.94 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.021638 | 0.021638 | 0.021638 | 0.0 | 0.27 Other | | 0.5536 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27881 ave 27881 max 27881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27881 Ave neighs/atom = 240.353 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345153 -233.30787 -233.30787 -18.837995 55.944332 -20.951727 -91.506591 -233.30787 0 1345200 -233.30809 -233.30809 1.2894895 -0.60660151 1.968405 2.5066651 -233.30809 0 1345300 -233.30811 -233.30811 1.7028084 3.737549 3.1059807 -1.7351044 -233.30811 0 1345400 -233.30811 -233.30811 0.017552842 -0.0099558807 0.088368147 -0.02575374 -233.30811 0 1345500 -233.30811 -233.30811 -0.0075350867 -0.015357228 -0.0049807212 -0.0022673112 -233.30811 0 1345600 -233.30811 -233.30811 -0.017911793 -0.008073979 -0.0051751108 -0.04048629 -233.30811 0 1345700 -233.30811 -233.30811 -1.6054359e-05 -8.9697815e-05 5.6841739e-05 -1.5307001e-05 -233.30811 0 1345800 -233.30811 -233.30811 -4.4204268e-06 1.5232272e-05 -3.5942225e-06 -2.489933e-05 -233.30811 0 1345900 -233.30811 -233.30811 -2.3914692e-08 -1.4101424e-07 -2.4811478e-08 9.408164e-08 -233.30811 0 1346000 -233.30811 -233.30811 1.0043889e-08 3.7311809e-09 1.6149487e-08 1.0251e-08 -233.30811 0 1346046 -233.30811 -233.30811 1.3176845e-09 3.8575862e-10 1.6700765e-09 1.8972185e-09 -233.30811 0 Loop time of 12.3036 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 = -233.307870985 -233.308106838 -233.308106838 Force two-norm initial, final = 0.243687 6.17566e-12 Force max component initial, final = 0.199972 4.14621e-12 Final line search alpha, max atom move = 1 4.14621e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.87 | 10.87 | 10.87 | 0.0 | 88.34 Neigh | 0.34167 | 0.34167 | 0.34167 | 0.0 | 2.78 Comm | 0.26532 | 0.26532 | 0.26532 | 0.0 | 2.16 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0018222 | 0.0018222 | 0.0018222 | 0.0 | 0.01 Other | | 0.8248 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 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 : 1346046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346046 -233.34542 -233.34542 -39.167899 74.795677 -37.989936 -154.30944 -233.34542 0 1346100 -233.34605 -233.34605 0.95134666 6.0586388 -4.7826014 1.5780025 -233.34605 0 1346200 -233.34607 -233.34607 -0.04122436 -0.15246467 0.07328515 -0.044493564 -233.34607 0 1346300 -233.34607 -233.34607 -0.0041782574 -0.029219571 -0.024687846 0.041372645 -233.34607 0 1346400 -233.34607 -233.34607 -0.00019015341 -0.00068694363 0.0003206656 -0.0002041822 -233.34607 0 1346500 -233.34607 -233.34607 -0.00035720463 -0.0002152883 -0.00027963784 -0.00057668774 -233.34607 0 1346600 -233.34607 -233.34607 -6.4831509e-05 -7.3562372e-05 -4.4903912e-05 -7.6028243e-05 -233.34607 0 1346700 -233.34607 -233.34607 -9.7086774e-08 -4.9326602e-07 3.2598671e-07 -1.2398101e-07 -233.34607 0 1346800 -233.34607 -233.34607 -1.9024762e-07 -1.7349103e-07 -2.3534314e-07 -1.6190869e-07 -233.34607 0 1346900 -233.34607 -233.34607 2.2628127e-09 4.5955034e-09 2.2312083e-09 -3.8273526e-11 -233.34607 0 1346932 -233.34607 -233.34607 -5.4058914e-10 -1.8917023e-09 9.1050873e-10 -6.4057382e-10 -233.34607 0 Loop time of 12.1667 on 1 procs for 886 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.345423234 -233.34606807 -233.34606807 Force two-norm initial, final = 0.391955 5.99461e-12 Force max component initial, final = 0.337198 4.13288e-12 Final line search alpha, max atom move = 1 4.13288e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.732 | 10.732 | 10.732 | 0.0 | 88.21 Neigh | 0.26902 | 0.26902 | 0.26902 | 0.0 | 2.21 Comm | 0.28518 | 0.28518 | 0.28518 | 0.0 | 2.34 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.042653 | 0.042653 | 0.042653 | 0.0 | 0.35 Other | | 0.8373 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27859 ave 27859 max 27859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27859 Ave neighs/atom = 240.164 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 : 1346932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346932 -233.39589 -233.39589 -49.380078 106.93649 -53.598578 -201.47815 -233.39589 0 1347000 -233.39701 -233.39701 11.285826 11.635415 30.491069 -8.2690057 -233.39701 0 1347100 -233.39704 -233.39704 -0.2626937 -0.44925656 -0.75635007 0.41752553 -233.39704 0 1347200 -233.39704 -233.39704 -0.041504298 -0.073482157 0.14212138 -0.19315212 -233.39704 0 1347300 -233.39704 -233.39704 -0.028488374 -0.14768162 0.43476901 -0.37255251 -233.39704 0 1347400 -233.39704 -233.39704 0.0061379461 -0.049639603 0.0037269976 0.064326443 -233.39704 0 1347500 -233.39704 -233.39704 0.0013949214 0.0067092496 -0.0012605799 -0.0012639054 -233.39704 0 1347600 -233.39704 -233.39704 0.0001253866 0.00014007435 0.00022508952 1.099594e-05 -233.39704 0 1347650 -233.39704 -233.39704 1.173067e-08 -1.378354e-07 1.5463491e-07 1.8392507e-08 -233.39704 0 Loop time of 10.0577 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 = -233.395890131 -233.39703938 -233.39703938 Force two-norm initial, final = 0.522745 7.23244e-09 Force max component initial, final = 0.440221 1.48633e-09 Final line search alpha, max atom move = 1 1.48633e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8001 | 8.8001 | 8.8001 | 0.0 | 87.50 Neigh | 0.46079 | 0.46079 | 0.46079 | 0.0 | 4.58 Comm | 0.28146 | 0.28146 | 0.28146 | 0.0 | 2.80 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 0.01 Other | | 0.5136 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27854 ave 27854 max 27854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27854 Ave neighs/atom = 240.121 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 : 1347650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347650 -233.45671 -233.45671 -60.06012 132.3411 -67.640199 -244.88126 -233.45671 0 1347700 -233.45829 -233.45829 -32.963692 6.2745035 -39.803315 -65.362265 -233.45829 0 1347800 -233.45838 -233.45838 -0.1700361 3.3249497 -3.6021408 -0.23291713 -233.45838 0 1347900 -233.45839 -233.45839 -0.075905587 -0.10168539 0.34145104 -0.46748241 -233.45839 0 1348000 -233.45839 -233.45839 -0.13072537 -0.11589209 0.17344987 -0.44973388 -233.45839 0 1348100 -233.45839 -233.45839 -0.06386891 -0.054861937 -0.094919309 -0.041825483 -233.45839 0 1348200 -233.45839 -233.45839 -0.0003025163 5.8203906e-05 -0.00097756025 1.1807438e-05 -233.45839 0 1348300 -233.45839 -233.45839 -1.9173505e-05 -2.829031e-05 -3.9092811e-05 9.8626059e-06 -233.45839 0 1348400 -233.45839 -233.45839 -4.8476948e-09 -9.0835886e-09 5.4483166e-10 -6.0043276e-09 -233.45839 0 1348494 -233.45839 -233.45839 1.5542307e-08 2.1096706e-08 -2.5912741e-08 5.1442955e-08 -233.45839 0 Loop time of 11.7723 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.456714015 -233.458393661 -233.458393661 Force two-norm initial, final = 0.638491 1.36684e-10 Force max component initial, final = 0.534975 1.12394e-10 Final line search alpha, max atom move = 1 1.12394e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.121 | 10.121 | 10.121 | 0.0 | 85.97 Neigh | 0.51222 | 0.51222 | 0.51222 | 0.0 | 4.35 Comm | 0.36275 | 0.36275 | 0.36275 | 0.0 | 3.08 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.018049 | 0.018049 | 0.018049 | 0.0 | 0.15 Other | | 0.7585 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27878 ave 27878 max 27878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27878 Ave neighs/atom = 240.328 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 : 1348494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348494 -233.52429 -233.52429 -65.132731 150.47709 -80.907632 -264.96765 -233.52429 0 1348500 -233.52567 -233.52567 -30.958689 -67.178573 -39.497542 13.80005 -233.52567 0 1348600 -233.52632 -233.52632 -6.7059535 -15.177507 -9.8445277 4.9041744 -233.52632 0 1348700 -233.52635 -233.52635 -0.70672609 -0.55365566 -0.72876003 -0.83776257 -233.52635 0 1348800 -233.52635 -233.52635 -0.4795114 -0.55711679 -0.80709408 -0.074323342 -233.52635 0 1348900 -233.52635 -233.52635 -0.1479304 -0.41194629 -0.13176967 0.099924751 -233.52635 0 1349000 -233.52635 -233.52635 -7.8309365e-05 -0.003731019 0.0047014317 -0.0012053408 -233.52635 0 1349005 -233.52635 -233.52635 -0.011185104 -0.014777403 -0.018237245 -0.00054066311 -233.52635 0 Loop time of 7.45431 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.524293431 -233.52634842 -233.52634842 Force two-norm initial, final = 0.702583 5.3573e-05 Force max component initial, final = 0.578754 3.98325e-05 Final line search alpha, max atom move = 1 3.98325e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2814 | 6.2814 | 6.2814 | 0.0 | 84.27 Neigh | 0.54864 | 0.54864 | 0.54864 | 0.0 | 7.36 Comm | 0.21101 | 0.21101 | 0.21101 | 0.0 | 2.83 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.01 Other | | 0.412 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27893 ave 27893 max 27893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27893 Ave neighs/atom = 240.457 Neighbor list builds = 109 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 : 1349005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349005 -233.59347 -233.59347 -69.253637 157.27715 -91.356583 -273.68148 -233.59347 0 1349100 -233.5956 -233.5956 3.8030447 4.3400848 4.47983 2.5892194 -233.5956 0 1349200 -233.59562 -233.59562 -0.38401748 -0.6692775 -0.42003589 -0.06273905 -233.59562 0 1349300 -233.59562 -233.59562 -0.37509107 -1.2438182 0.56360037 -0.44505536 -233.59562 0 1349400 -233.59562 -233.59562 -0.0016659408 -0.054405187 0.032387164 0.017020201 -233.59562 0 1349500 -233.59562 -233.59562 2.264024e-05 0.00015942752 0.00024656269 -0.00033806949 -233.59562 0 1349600 -233.59562 -233.59562 0.00016716095 0.00031409643 8.0423447e-05 0.00010696297 -233.59562 0 1349699 -233.59562 -233.59562 1.0474986e-07 -1.8616701e-06 2.968976e-06 -7.9305629e-07 -233.59562 0 Loop time of 9.74763 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 = -233.593468877 -233.595623283 -233.595623283 Force two-norm initial, final = 0.731532 7.89964e-09 Force max component initial, final = 0.597673 6.48355e-09 Final line search alpha, max atom move = 1 6.48355e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3557 | 8.3557 | 8.3557 | 0.0 | 85.72 Neigh | 0.4279 | 0.4279 | 0.4279 | 0.0 | 4.39 Comm | 0.32185 | 0.32185 | 0.32185 | 0.0 | 3.30 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0014036 | 0.0014036 | 0.0014036 | 0.0 | 0.01 Other | | 0.6406 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27723 ave 27723 max 27723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27723 Ave neighs/atom = 238.991 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 : 1349699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349699 -233.65745 -233.65745 -62.305839 158.86304 -95.701565 -250.07899 -233.65745 0 1349700 -233.6576 -233.6576 47.123474 77.464096 14.613756 49.292569 -233.6576 0 1349800 -233.65929 -233.65929 -1.8353172 1.6465152 -2.4032108 -4.749256 -233.65929 0 1349900 -233.6593 -233.6593 0.050194027 -0.072166838 0.07231907 0.15042985 -233.6593 0 1350000 -233.6593 -233.6593 0.0095915235 0.054491654 -0.02413772 -0.0015793636 -233.6593 0 1350100 -233.6593 -233.6593 -6.2878485e-05 0.0010469004 -0.0029256946 0.0016901587 -233.6593 0 1350200 -233.6593 -233.6593 0.00028856366 0.00025680487 0.00014108161 0.00046780449 -233.6593 0 1350299 -233.6593 -233.6593 -8.4824147e-07 -1.9921541e-05 2.4665835e-06 1.4910233e-05 -233.6593 0 Loop time of 8.4532 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.657449793 -233.659297652 -233.659297652 Force two-norm initial, final = 0.692254 5.47422e-08 Force max component initial, final = 0.546025 4.34769e-08 Final line search alpha, max atom move = 1 4.34769e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.333 | 7.333 | 7.333 | 0.0 | 86.75 Neigh | 0.40988 | 0.40988 | 0.40988 | 0.0 | 4.85 Comm | 0.11566 | 0.11566 | 0.11566 | 0.0 | 1.37 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.01 Other | | 0.5932 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27699 ave 27699 max 27699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27699 Ave neighs/atom = 238.784 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 : 1350299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350299 -233.70834 -233.70834 -46.236834 150.43506 -97.368684 -191.77688 -233.70834 0 1350300 -233.70845 -233.70845 39.12375 60.856774 8.900743 47.613732 -233.70845 0 1350400 -233.70949 -233.70949 1.4594031 4.0549142 1.4623535 -1.1390585 -233.70949 0 1350500 -233.7095 -233.7095 1.5299759 3.3618009 -0.069838396 1.2979652 -233.7095 0 1350600 -233.70951 -233.70951 0.091101603 2.0473793 -0.57915584 -1.1949186 -233.70951 0 1350700 -233.70952 -233.70952 0.82726369 0.67644344 1.1861758 0.61917189 -233.70952 0 1350800 -233.70952 -233.70952 0.0091121443 0.028003348 0.024331779 -0.024998694 -233.70952 0 1350900 -233.70952 -233.70952 0.0061769359 -0.0044080921 0.0050888627 0.017850037 -233.70952 0 1351000 -233.70952 -233.70952 0.004995218 -0.023270138 0.0034601253 0.034795667 -233.70952 0 1351100 -233.70952 -233.70952 0.0035312919 0.0010149661 0.0016009982 0.0079779115 -233.70952 0 1351200 -233.70952 -233.70952 4.3502455e-06 4.2449903e-06 3.5149738e-06 5.2907724e-06 -233.70952 0 1351238 -233.70952 -233.70952 1.9631289e-07 -4.7901695e-08 1.1046906e-08 6.2579345e-07 -233.70952 0 Loop time of 12.9553 on 1 procs for 939 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.708340406 -233.709518087 -233.709518087 Force two-norm initial, final = 0.582343 1.58442e-09 Force max component initial, final = 0.418658 1.36627e-09 Final line search alpha, max atom move = 1 1.36627e-09 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.499 | 11.499 | 11.499 | 0.0 | 88.76 Neigh | 0.3031 | 0.3031 | 0.3031 | 0.0 | 2.34 Comm | 0.23994 | 0.23994 | 0.23994 | 0.0 | 1.85 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.001889 | 0.001889 | 0.001889 | 0.0 | 0.01 Other | | 0.9108 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27695 ave 27695 max 27695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27695 Ave neighs/atom = 238.75 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 : 1351238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351238 -233.73804 -233.73804 -27.938783 125.26678 -93.951394 -115.13173 -233.73804 0 1351300 -233.73848 -233.73848 -0.25181691 -5.1845103 3.134159 1.2949005 -233.73848 0 1351400 -233.7385 -233.7385 -0.91924049 -0.86290211 -0.82588464 -1.0689347 -233.7385 0 1351500 -233.7385 -233.7385 0.088765341 -0.15882008 0.13626706 0.28884905 -233.7385 0 1351600 -233.7385 -233.7385 0.11495235 -0.054996816 0.24306843 0.15678543 -233.7385 0 1351700 -233.7385 -233.7385 0.23720591 0.32074603 0.29183997 0.099031718 -233.7385 0 1351800 -233.7385 -233.7385 0.014211059 0.07510551 -0.041286908 0.0088145741 -233.7385 0 1351900 -233.7385 -233.7385 0.0026837951 0.0031883661 0.0024378272 0.002425192 -233.7385 0 1352000 -233.7385 -233.7385 0.0061402383 0.0073059537 0.0053747979 0.0057399631 -233.7385 0 1352100 -233.7385 -233.7385 1.6076323e-06 -9.3352389e-06 5.589501e-06 8.5686347e-06 -233.7385 0 1352200 -233.7385 -233.7385 1.1313363e-08 3.8960965e-08 -1.754837e-08 1.2527495e-08 -233.7385 0 1352300 -233.7385 -233.7385 -3.2315182e-08 -4.7408756e-08 -3.0673694e-08 -1.8863096e-08 -233.7385 0 1352318 -233.7385 -233.7385 2.2554321e-10 2.7728023e-10 -9.0023498e-10 1.2995844e-09 -233.7385 0 Loop time of 14.7385 on 1 procs for 1080 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.738042495 -233.738499342 -233.738499342 Force two-norm initial, final = 0.428814 4.51412e-12 Force max component initial, final = 0.27343 2.83688e-12 Final line search alpha, max atom move = 1 2.83688e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.936 | 12.936 | 12.936 | 0.0 | 87.77 Neigh | 0.32561 | 0.32561 | 0.32561 | 0.0 | 2.21 Comm | 0.30442 | 0.30442 | 0.30442 | 0.0 | 2.07 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0021946 | 0.0021946 | 0.0021946 | 0.0 | 0.01 Other | | 1.17 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27711 ave 27711 max 27711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27711 Ave neighs/atom = 238.888 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 : 1352318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352318 -233.7398 -233.7398 1.8933685 92.414768 -84.927021 -1.8076415 -233.7398 0 1352400 -233.73986 -233.73986 0.77074616 0.93464934 1.8673432 -0.48975407 -233.73986 0 1352500 -233.73986 -233.73986 -0.48474632 -0.6627105 0.24321906 -1.0347475 -233.73986 0 1352600 -233.73986 -233.73986 -0.41243464 -0.25526717 0.29535281 -1.2773896 -233.73986 0 1352700 -233.73986 -233.73986 0.028082395 -0.11560495 0.18266091 0.017191227 -233.73986 0 1352800 -233.73986 -233.73986 0.0091427998 0.0073798809 0.0030837662 0.016964752 -233.73986 0 1352900 -233.73986 -233.73986 0.0049933733 -0.011834249 0.0046676456 0.022146723 -233.73986 0 1353000 -233.73986 -233.73986 0.00057401422 -0.00062172104 0.0015395516 0.00080421209 -233.73986 0 1353042 -233.73986 -233.73986 -3.8649252e-06 -0.00014640318 6.819204e-05 6.6616365e-05 -233.73986 0 Loop time of 9.62228 on 1 procs for 724 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 = -233.739803575 -233.739863382 -233.739863382 Force two-norm initial, final = 0.274543 5.28123e-07 Force max component initial, final = 0.201706 3.19492e-07 Final line search alpha, max atom move = 1 3.19492e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.777 | 8.777 | 8.777 | 0.0 | 91.22 Neigh | 0.02165 | 0.02165 | 0.02165 | 0.0 | 0.22 Comm | 0.25973 | 0.25973 | 0.25973 | 0.0 | 2.70 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0014803 | 0.0014803 | 0.0014803 | 0.0 | 0.02 Other | | 0.5622 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27716 ave 27716 max 27716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27716 Ave neighs/atom = 238.931 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 : 1353042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353042 -233.71019 -233.71019 27.45421 45.535082 -72.650724 109.47827 -233.71019 0 1353100 -233.71059 -233.71059 0.48996239 0.70051517 0.25123667 0.51813531 -233.71059 0 1353200 -233.7106 -233.7106 -0.34465158 -1.0061565 -0.19280552 0.16500727 -233.7106 0 1353300 -233.7106 -233.7106 0.70236711 0.43057077 0.73262648 0.94390408 -233.7106 0 1353400 -233.7106 -233.7106 0.2766466 -0.081063793 0.55000606 0.36099752 -233.7106 0 1353500 -233.7106 -233.7106 -0.1439036 0.028348659 -0.14695971 -0.31309973 -233.7106 0 1353600 -233.7106 -233.7106 0.011762955 0.0077999673 0.018517369 0.0089715288 -233.7106 0 1353700 -233.7106 -233.7106 -0.010545632 -0.0074490818 -0.013767673 -0.010420143 -233.7106 0 1353732 -233.7106 -233.7106 -0.0008411364 -0.0027838748 -0.0017789833 0.0020394489 -233.7106 0 Loop time of 9.35175 on 1 procs for 690 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.710187972 -233.710597699 -233.710597699 Force two-norm initial, final = 0.310069 9.67178e-06 Force max component initial, final = 0.238951 6.07627e-06 Final line search alpha, max atom move = 1 6.07627e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3955 | 8.3955 | 8.3955 | 0.0 | 89.78 Neigh | 0.18543 | 0.18543 | 0.18543 | 0.0 | 1.98 Comm | 0.21555 | 0.21555 | 0.21555 | 0.0 | 2.30 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0013819 | 0.0013819 | 0.0013819 | 0.0 | 0.01 Other | | 0.5536 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27707 ave 27707 max 27707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27707 Ave neighs/atom = 238.853 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 : 1353732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353732 -233.65029 -233.65029 56.192974 -3.4892532 -58.249872 230.31805 -233.65029 0 1353800 -233.65182 -233.65182 -5.2385148 -5.9296463 -6.8693931 -2.916505 -233.65182 0 1353900 -233.65183 -233.65183 -0.16279612 0.50195366 -0.18243103 -0.807911 -233.65183 0 1354000 -233.65183 -233.65183 -0.26462848 -0.37017845 0.13383503 -0.55754202 -233.65183 0 1354100 -233.65183 -233.65183 0.18826426 -0.060975938 0.60327598 0.022492739 -233.65183 0 1354200 -233.65183 -233.65183 -0.0018898387 -0.0042632228 -0.0057603937 0.0043541003 -233.65183 0 1354300 -233.65183 -233.65183 1.8178037e-06 5.0439209e-05 -2.2085579e-05 -2.2900219e-05 -233.65183 0 1354383 -233.65183 -233.65183 -2.4491884e-07 1.7226281e-07 -6.8924019e-07 -2.1777915e-07 -233.65183 0 Loop time of 9.01337 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.650293919 -233.651831139 -233.651831139 Force two-norm initial, final = 0.533747 1.62589e-09 Force max component initial, final = 0.502737 1.50478e-09 Final line search alpha, max atom move = 1 1.50478e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0005 | 8.0005 | 8.0005 | 0.0 | 88.76 Neigh | 0.29779 | 0.29779 | 0.29779 | 0.0 | 3.30 Comm | 0.1742 | 0.1742 | 0.1742 | 0.0 | 1.93 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0013149 | 0.0013149 | 0.0013149 | 0.0 | 0.01 Other | | 0.5393 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27688 ave 27688 max 27688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27688 Ave neighs/atom = 238.69 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 : 1354383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354383 -233.56554 -233.56554 84.958366 -47.805459 -40.303691 342.98425 -233.56554 0 1354400 -233.56816 -233.56816 22.147202 13.558546 15.541949 37.34111 -233.56816 0 1354500 -233.56867 -233.56867 -7.2674487 -10.07236 -12.431925 0.70193889 -233.56867 0 1354600 -233.56869 -233.56869 0.30648677 -0.32483341 1.6116709 -0.36737721 -233.56869 0 1354700 -233.56869 -233.56869 0.016713711 0.04382179 -0.017431099 0.023750444 -233.56869 0 1354800 -233.56869 -233.56869 0.005131292 0.0025670006 0.0063769974 0.006449878 -233.56869 0 1354900 -233.56869 -233.56869 1.8986444e-05 -4.5601915e-05 8.0842972e-05 2.1718273e-05 -233.56869 0 1355000 -233.56869 -233.56869 9.1087823e-10 -1.1465888e-09 4.6083381e-11 3.8331401e-09 -233.56869 0 1355077 -233.56869 -233.56869 -5.0463961e-09 -2.4858994e-08 -1.4483604e-08 2.4203409e-08 -233.56869 0 Loop time of 9.83386 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.565537176 -233.568689723 -233.568689723 Force two-norm initial, final = 0.782428 8.53266e-11 Force max component initial, final = 0.748773 5.42892e-11 Final line search alpha, max atom move = 1 5.42892e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4372 | 8.4372 | 8.4372 | 0.0 | 85.80 Neigh | 0.56235 | 0.56235 | 0.56235 | 0.0 | 5.72 Comm | 0.21664 | 0.21664 | 0.21664 | 0.0 | 2.20 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0014117 | 0.0014117 | 0.0014117 | 0.0 | 0.01 Other | | 0.616 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355077 -233.46426 -233.46426 99.376828 -90.248615 -26.586793 414.96589 -233.46426 0 1355100 -233.4682 -233.4682 -9.309495 44.334227 -25.460614 -46.802099 -233.4682 0 1355200 -233.46881 -233.46881 0.34826516 1.3200205 1.6927182 -1.9679432 -233.46881 0 1355300 -233.46882 -233.46882 0.17821092 0.29583529 0.55427683 -0.31547935 -233.46882 0 1355400 -233.46883 -233.46883 -0.42764562 -0.29646157 -0.014140877 -0.9723344 -233.46883 0 1355500 -233.46883 -233.46883 0.011938721 0.074096002 0.042562314 -0.080842155 -233.46883 0 1355600 -233.46883 -233.46883 0.23979741 0.22291597 0.3552856 0.14119066 -233.46883 0 1355700 -233.46883 -233.46883 0.14914679 0.21213236 0.15250549 0.082802521 -233.46883 0 1355800 -233.46883 -233.46883 0.0051053293 0.0083092579 -0.015907848 0.022914578 -233.46883 0 1355900 -233.46883 -233.46883 -0.00013681491 -3.7451271e-06 -0.0006329887 0.00022628911 -233.46883 0 1356000 -233.46883 -233.46883 -8.1505187e-05 -8.8270439e-05 -4.2580184e-05 -0.00011366494 -233.46883 0 1356100 -233.46883 -233.46883 -3.6787573e-06 3.9385387e-05 -1.3382882e-05 -3.7038777e-05 -233.46883 0 1356200 -233.46883 -233.46883 -9.0265763e-08 -4.4173248e-08 -1.4210386e-07 -8.4520179e-08 -233.46883 0 1356218 -233.46883 -233.46883 3.6754792e-08 6.7219894e-08 1.0538319e-08 3.2506165e-08 -233.46883 0 Loop time of 15.752 on 1 procs for 1141 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.464256621 -233.468825797 -233.468825797 Force two-norm initial, final = 0.954902 1.69584e-10 Force max component initial, final = 0.906113 1.46849e-10 Final line search alpha, max atom move = 1 1.46849e-10 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.73 | 13.73 | 13.73 | 0.0 | 87.16 Neigh | 0.4585 | 0.4585 | 0.4585 | 0.0 | 2.91 Comm | 0.49245 | 0.49245 | 0.49245 | 0.0 | 3.13 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.00 Modify | 0.022651 | 0.022651 | 0.022651 | 0.0 | 0.14 Other | | 1.048 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356218 -233.35484 -233.35484 111.74428 -116.02147 -11.918388 463.1727 -233.35484 0 1356300 -233.36021 -233.36021 -7.7632131 1.1112131 -14.710539 -9.6903131 -233.36021 0 1356400 -233.36031 -233.36031 0.052076096 0.055363065 0.13477041 -0.033905191 -233.36031 0 1356500 -233.36031 -233.36031 -1.1695249 -2.5725589 -1.4529106 0.51689472 -233.36031 0 1356600 -233.36031 -233.36031 -0.019409243 0.17176907 -0.27466708 0.044670277 -233.36031 0 1356700 -233.36031 -233.36031 -0.0008884603 0.017066533 -0.041309824 0.02157791 -233.36031 0 1356800 -233.36031 -233.36031 0.0032125094 -0.0044837269 0.0049141309 0.0092071242 -233.36031 0 1356838 -233.36031 -233.36031 -0.0031171083 -0.0008338529 -2.3192095e-05 -0.0084942798 -233.36031 0 Loop time of 8.82287 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.354838998 -233.360312305 -233.360312305 Force two-norm initial, final = 1.07103 1.90527e-05 Force max component initial, final = 1.01165 1.855e-05 Final line search alpha, max atom move = 1 1.855e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4725 | 7.4725 | 7.4725 | 0.0 | 84.69 Neigh | 0.47545 | 0.47545 | 0.47545 | 0.0 | 5.39 Comm | 0.22007 | 0.22007 | 0.22007 | 0.0 | 2.49 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.00123 | 0.00123 | 0.00123 | 0.0 | 0.01 Other | | 0.6534 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356838 -233.24491 -233.24491 120.44242 -127.0664 0.010581566 488.38308 -233.24491 0 1356900 -233.2505 -233.2505 -3.9428454 -18.149552 -12.89947 19.220486 -233.2505 0 1357000 -233.25068 -233.25068 0.24239067 0.15892243 0.36816746 0.20008213 -233.25068 0 1357100 -233.25068 -233.25068 0.22232254 -0.2333279 0.051288886 0.84900663 -233.25068 0 1357200 -233.25068 -233.25068 -0.044125872 -0.75687407 -0.23585106 0.86034752 -233.25068 0 1357300 -233.25068 -233.25068 0.0049646625 -0.010793776 -0.005274922 0.030962685 -233.25068 0 1357400 -233.25068 -233.25068 -0.00086381368 -0.0016639771 -0.0018940111 0.0009665472 -233.25068 0 1357500 -233.25068 -233.25068 0.00041524097 0.00094915895 -0.0019157697 0.0022123336 -233.25068 0 1357600 -233.25068 -233.25068 -3.282468e-07 -2.5063176e-06 -1.9408474e-06 3.4624246e-06 -233.25068 0 1357651 -233.25068 -233.25068 4.5670743e-09 -1.9062002e-08 8.3091498e-09 2.4454075e-08 -233.25068 0 Loop time of 11.3723 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.244907896 -233.250679945 -233.250679945 Force two-norm initial, final = 1.1301 7.23349e-11 Force max component initial, final = 1.06704 5.34208e-11 Final line search alpha, max atom move = 1 5.34208e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8593 | 9.8593 | 9.8593 | 0.0 | 86.70 Neigh | 0.53126 | 0.53126 | 0.53126 | 0.0 | 4.67 Comm | 0.28354 | 0.28354 | 0.28354 | 0.0 | 2.49 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0016625 | 0.0016625 | 0.0016625 | 0.0 | 0.01 Other | | 0.6962 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357651 -233.29296 -233.29296 -39.05597 -1.1453306 52.870894 -168.89347 -233.29296 0 1357700 -233.29375 -233.29375 1.5507256 -5.0845627 -2.4752809 12.21202 -233.29375 0 1357800 -233.29378 -233.29378 0.3235911 -0.25358921 -1.0524538 2.2768163 -233.29378 0 1357900 -233.29378 -233.29378 -0.43713668 -0.77141015 0.43687035 -0.97687024 -233.29378 0 1358000 -233.29378 -233.29378 0.045259602 0.25023724 0.010692975 -0.12515141 -233.29378 0 1358100 -233.29378 -233.29378 0.014050757 -0.11990284 0.18216216 -0.020107052 -233.29378 0 1358200 -233.29378 -233.29378 0.0051917903 0.013435826 -0.006168633 0.0083081777 -233.29378 0 1358233 -233.29378 -233.29378 0.0049728941 0.02417457 -0.0044422562 -0.0048136319 -233.29378 0 Loop time of 8.13088 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.292960908 -233.293782745 -233.293782745 Force two-norm initial, final = 0.397259 5.52487e-05 Force max component initial, final = 0.36913 5.28293e-05 Final line search alpha, max atom move = 1 5.28293e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0505 | 7.0505 | 7.0505 | 0.0 | 86.71 Neigh | 0.38711 | 0.38711 | 0.38711 | 0.0 | 4.76 Comm | 0.20798 | 0.20798 | 0.20798 | 0.0 | 2.56 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.042004 | 0.042004 | 0.042004 | 0.0 | 0.52 Other | | 0.4431 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 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 : 1358233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358233 -233.18771 -233.18771 106.34954 -135.66444 8.027456 446.68561 -233.18771 0 1358300 -233.19246 -233.19246 -5.0710222 -11.465575 0.66925799 -4.4167498 -233.19246 0 1358400 -233.1926 -233.1926 -0.22503565 1.3129665 -0.22994388 -1.7581296 -233.1926 0 1358500 -233.1926 -233.1926 0.59725346 0.56751006 1.2599437 -0.035693392 -233.1926 0 1358600 -233.1926 -233.1926 0.015444334 0.059149629 -0.088627749 0.075811123 -233.1926 0 1358700 -233.1926 -233.1926 -0.13099603 -0.01101391 -0.16993237 -0.21204182 -233.1926 0 1358800 -233.1926 -233.1926 -0.04346533 -0.09570457 0.13296237 -0.16765379 -233.1926 0 1358900 -233.1926 -233.1926 -0.05150863 -0.09370566 -0.066428649 0.0056084197 -233.1926 0 1359000 -233.1926 -233.1926 -0.00042355147 0.0024381142 -0.0032691129 -0.00043965576 -233.1926 0 1359100 -233.1926 -233.1926 -0.0011354664 -0.0013086269 -0.00087347098 -0.0012243012 -233.1926 0 1359200 -233.1926 -233.1926 -3.1977253e-05 -5.8406919e-05 -3.8515776e-05 9.9093499e-07 -233.1926 0 1359300 -233.1926 -233.1926 -2.274778e-05 -2.1922755e-05 -2.412917e-05 -2.2191415e-05 -233.1926 0 1359337 -233.1926 -233.1926 2.6394712e-07 -3.8948722e-07 -2.1282942e-07 1.394158e-06 -233.1926 0 Loop time of 15.1079 on 1 procs for 1104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.187712787 -233.192597826 -233.192597826 Force two-norm initial, final = 1.04556 3.40413e-09 Force max component initial, final = 0.976145 3.04629e-09 Final line search alpha, max atom move = 1 3.04629e-09 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.262 | 13.262 | 13.262 | 0.0 | 87.78 Neigh | 0.50692 | 0.50692 | 0.50692 | 0.0 | 3.36 Comm | 0.29792 | 0.29792 | 0.29792 | 0.0 | 1.97 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.064122 | 0.064122 | 0.064122 | 0.0 | 0.42 Other | | 0.9769 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359337 -233.09547 -233.09547 96.460757 -133.04685 10.796795 411.63232 -233.09547 0 1359400 -233.09952 -233.09952 -3.3148663 -9.7048942 0.79561843 -1.0353232 -233.09952 0 1359500 -233.09959 -233.09959 -0.73033417 -0.62668323 -0.19033012 -1.3739892 -233.09959 0 1359600 -233.09959 -233.09959 0.38203778 -0.72675252 -0.60011943 2.4729853 -233.09959 0 1359700 -233.09959 -233.09959 -0.88375765 -1.1310238 -0.69853181 -0.82171732 -233.09959 0 1359800 -233.09959 -233.09959 -0.027947064 -0.036387895 -0.016676564 -0.030776734 -233.09959 0 1359900 -233.09959 -233.09959 -0.0036027821 -0.011835012 0.005974493 -0.004947827 -233.09959 0 1360000 -233.09959 -233.09959 -0.017097551 -0.0087029052 -0.043871983 0.001282236 -233.09959 0 1360090 -233.09959 -233.09959 -0.0055690471 -0.0016487398 -0.0059073084 -0.009151093 -233.09959 0 Loop time of 10.5657 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.095466117 -233.099590116 -233.099590116 Force two-norm initial, final = 0.969032 3.60452e-05 Force max component initial, final = 0.899826 2.00022e-05 Final line search alpha, max atom move = 1 2.00022e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0616 | 9.0616 | 9.0616 | 0.0 | 85.76 Neigh | 0.55143 | 0.55143 | 0.55143 | 0.0 | 5.22 Comm | 0.31712 | 0.31712 | 0.31712 | 0.0 | 3.00 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.02187 | 0.02187 | 0.02187 | 0.0 | 0.21 Other | | 0.6134 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27691 ave 27691 max 27691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27691 Ave neighs/atom = 238.716 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360090 -233.015 -233.015 86.870069 -117.54365 12.407225 365.74663 -233.015 0 1360100 -233.01752 -233.01752 -50.083518 -41.271859 -68.533143 -40.445553 -233.01752 0 1360200 -233.01818 -233.01818 -11.279276 -4.3625398 -13.026466 -16.448822 -233.01818 0 1360300 -233.01819 -233.01819 0.15907288 -0.064204819 0.24436364 0.29705982 -233.01819 0 1360400 -233.01819 -233.01819 0.013274464 0.04975129 0.12713669 -0.13706458 -233.01819 0 1360500 -233.01819 -233.01819 -0.021051865 -0.032028142 0.01873802 -0.049865474 -233.01819 0 1360600 -233.01819 -233.01819 -0.00031915716 -0.00069679739 -0.0016586095 0.0013979354 -233.01819 0 1360700 -233.01819 -233.01819 -0.00021627598 -0.0002452225 -0.00058709081 0.00018348539 -233.01819 0 1360800 -233.01819 -233.01819 6.242618e-08 -2.466569e-05 -7.3757533e-06 3.2228722e-05 -233.01819 0 1360900 -233.01819 -233.01819 1.654603e-08 2.5168999e-07 -3.0455656e-07 1.0250465e-07 -233.01819 0 1360951 -233.01819 -233.01819 1.6882602e-08 1.4909624e-08 2.4164148e-08 1.1574034e-08 -233.01819 0 Loop time of 11.9674 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 = -233.015001993 -233.018193606 -233.018193606 Force two-norm initial, final = 0.860434 6.90291e-11 Force max component initial, final = 0.799756 5.28484e-11 Final line search alpha, max atom move = 1 5.28484e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.538 | 10.538 | 10.538 | 0.0 | 88.06 Neigh | 0.41769 | 0.41769 | 0.41769 | 0.0 | 3.49 Comm | 0.33422 | 0.33422 | 0.33422 | 0.0 | 2.79 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.00 Modify | 0.018096 | 0.018096 | 0.018096 | 0.0 | 0.15 Other | | 0.6587 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27741 ave 27741 max 27741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27741 Ave neighs/atom = 239.147 Neighbor list builds = 77 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 : 1360951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360951 -232.94867 -232.94867 72.476871 -99.503309 11.162404 305.77152 -232.94867 0 1361000 -232.95076 -232.95076 -5.2767091 -15.159975 7.3516224 -8.0217747 -232.95076 0 1361100 -232.95089 -232.95089 -1.9027381 -0.53591312 -2.9289286 -2.2433725 -232.95089 0 1361200 -232.95089 -232.95089 0.090689772 0.28963515 -0.10519675 0.087630922 -232.95089 0 1361300 -232.95089 -232.95089 0.039306681 -0.0088594485 0.061049555 0.065729935 -232.95089 0 1361400 -232.95089 -232.95089 0.010310406 0.0037716012 0.020278304 0.0068813122 -232.95089 0 1361500 -232.95089 -232.95089 -7.4081334e-05 -0.00012624456 -6.5300891e-06 -8.9469349e-05 -232.95089 0 1361600 -232.95089 -232.95089 -4.5056209e-08 -6.2063051e-07 1.4127918e-07 3.4418271e-07 -232.95089 0 1361700 -232.95089 -232.95089 2.7851226e-08 -7.4509049e-09 4.6638575e-08 4.4366008e-08 -232.95089 0 1361800 -232.95089 -232.95089 1.3737161e-09 2.3512774e-09 5.3438175e-09 -3.5739465e-09 -232.95089 0 1361813 -232.95089 -232.95089 -1.3158475e-09 1.1107318e-09 -2.4900682e-09 -2.568206e-09 -232.95089 0 Loop time of 11.9205 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 = -232.948674623 -232.950886761 -232.950886761 Force two-norm initial, final = 0.720003 8.7509e-12 Force max component initial, final = 0.668791 5.61693e-12 Final line search alpha, max atom move = 1 5.61693e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.424 | 10.424 | 10.424 | 0.0 | 87.44 Neigh | 0.3814 | 0.3814 | 0.3814 | 0.0 | 3.20 Comm | 0.36207 | 0.36207 | 0.36207 | 0.0 | 3.04 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0016723 | 0.0016723 | 0.0016723 | 0.0 | 0.01 Other | | 0.7515 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27738 ave 27738 max 27738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27738 Ave neighs/atom = 239.121 Neighbor list builds = 73 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361813 -232.89787 -232.89787 55.328011 -77.162561 7.9897204 235.15687 -232.89787 0 1361900 -232.89915 -232.89915 1.4085765 3.2226588 0.15849706 0.84457361 -232.89915 0 1362000 -232.89917 -232.89917 1.1853388 0.70511522 0.58144363 2.2694575 -232.89917 0 1362100 -232.89917 -232.89917 0.52101723 1.1321197 1.1998136 -0.76888159 -232.89917 0 1362200 -232.89917 -232.89917 -0.17120078 -0.5048433 0.68527555 -0.6940346 -232.89917 0 1362300 -232.89917 -232.89917 0.069640941 0.067696917 0.047376645 0.093849259 -232.89917 0 1362400 -232.89917 -232.89917 0.0047129691 0.11354351 0.092531949 -0.19193656 -232.89917 0 1362500 -232.89917 -232.89917 0.056769765 0.026001259 0.073819054 0.070488983 -232.89917 0 1362600 -232.89917 -232.89917 -0.00013396815 -2.9778986e-05 3.9143209e-05 -0.00041126869 -232.89917 0 1362700 -232.89917 -232.89917 -1.2708983e-06 -3.3653634e-06 2.1945124e-06 -2.641844e-06 -232.89917 0 1362799 -232.89917 -232.89917 8.6336499e-07 1.4675423e-07 2.4077455e-06 3.5595271e-08 -232.89917 0 Loop time of 13.6155 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.897865686 -232.899170808 -232.899170808 Force two-norm initial, final = 0.554145 5.31603e-09 Force max component initial, final = 0.51446 5.26822e-09 Final line search alpha, max atom move = 1 5.26822e-09 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.064 | 12.064 | 12.064 | 0.0 | 88.60 Neigh | 0.44945 | 0.44945 | 0.44945 | 0.0 | 3.30 Comm | 0.2672 | 0.2672 | 0.2672 | 0.0 | 1.96 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0019717 | 0.0019717 | 0.0019717 | 0.0 | 0.01 Other | | 0.8327 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27734 ave 27734 max 27734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27734 Ave neighs/atom = 239.086 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 : 1362799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362799 -232.86339 -232.86339 37.874092 -56.506197 9.0712928 161.05718 -232.86339 0 1362800 -232.86344 -232.86344 -25.428828 -34.623505 -17.055176 -24.607804 -232.86344 0 1362900 -232.86401 -232.86401 -3.149162 1.4927462 -1.6450856 -9.2951465 -232.86401 0 1363000 -232.86401 -232.86401 0.059548259 -0.54639557 0.1453214 0.57971895 -232.86401 0 1363100 -232.86401 -232.86401 0.0083927185 0.0051527335 0.0015344934 0.018490929 -232.86401 0 1363200 -232.86401 -232.86401 -3.1234615e-05 -4.628874e-05 0.00010162979 -0.00014904489 -232.86401 0 1363300 -232.86401 -232.86401 -2.2857515e-07 -2.5953222e-06 -2.0211779e-06 3.9307747e-06 -232.86401 0 1363400 -232.86401 -232.86401 2.9529633e-07 3.1462666e-06 3.7891638e-06 -6.0495415e-06 -232.86401 0 1363402 -232.86401 -232.86401 1.4534437e-07 1.3471944e-07 1.2803802e-07 1.7327563e-07 -232.86401 0 Loop time of 8.26523 on 1 procs for 603 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.863394682 -232.864008855 -232.864008855 Force two-norm initial, final = 0.382335 1.26792e-09 Force max component initial, final = 0.352413 3.79138e-10 Final line search alpha, max atom move = 1 3.79138e-10 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1602 | 7.1602 | 7.1602 | 0.0 | 86.63 Neigh | 0.25119 | 0.25119 | 0.25119 | 0.0 | 3.04 Comm | 0.1905 | 0.1905 | 0.1905 | 0.0 | 2.30 Output | 0.020718 | 0.020718 | 0.020718 | 0.0 | 0.25 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.01 Other | | 0.6414 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27712 ave 27712 max 27712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27712 Ave neighs/atom = 238.897 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 : 1363402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363402 -232.8457 -232.8457 23.375853 -25.294289 6.1500773 89.27177 -232.8457 0 1363500 -232.84588 -232.84588 1.5449262 -0.12203884 3.0480659 1.7087515 -232.84588 0 1363600 -232.84588 -232.84588 -0.16080895 -0.1045263 -0.35321303 -0.024687527 -232.84588 0 1363700 -232.84588 -232.84588 -0.31646194 -0.076613833 -0.88952344 0.016751468 -232.84588 0 1363800 -232.84588 -232.84588 -0.04125512 -0.036248145 -0.041063117 -0.046454098 -232.84588 0 1363900 -232.84588 -232.84588 -0.00031824577 -0.00028405542 -0.0002841078 -0.0003865741 -232.84588 0 1364000 -232.84588 -232.84588 -1.9578692e-05 -3.9644964e-06 -3.996362e-05 -1.4807958e-05 -232.84588 0 1364100 -232.84588 -232.84588 -4.3313059e-07 -2.3261517e-06 -3.81698e-07 1.4084579e-06 -232.84588 0 1364187 -232.84588 -232.84588 4.2603523e-09 1.6136448e-09 5.6527195e-09 5.5146928e-09 -232.84588 0 Loop time of 10.714 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.845701749 -232.845881904 -232.845881904 Force two-norm initial, final = 0.207828 3.95255e-11 Force max component initial, final = 0.195362 1.2371e-11 Final line search alpha, max atom move = 1 1.2371e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4737 | 9.4737 | 9.4737 | 0.0 | 88.42 Neigh | 0.25878 | 0.25878 | 0.25878 | 0.0 | 2.42 Comm | 0.20063 | 0.20063 | 0.20063 | 0.0 | 1.87 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.00 Modify | 0.0015564 | 0.0015564 | 0.0015564 | 0.0 | 0.01 Other | | 0.7791 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27728 ave 27728 max 27728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27728 Ave neighs/atom = 239.034 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364187 -232.84494 -232.84494 3.6963903 2.4327848 0.54879987 8.1075863 -232.84494 0 1364200 -232.84495 -232.84495 1.1499034 8.1817665 -0.89630916 -3.8357471 -232.84495 0 1364300 -232.84495 -232.84495 -0.020913153 -0.035353965 0.063941491 -0.091326984 -232.84495 0 1364400 -232.84495 -232.84495 0.033260553 -0.16970531 0.15733547 0.11215149 -232.84495 0 1364500 -232.84495 -232.84495 0.017481494 -0.016778848 0.032590896 0.036632435 -232.84495 0 1364600 -232.84495 -232.84495 0.00056278933 0.00064290796 0.00064260926 0.00040285078 -232.84495 0 1364700 -232.84495 -232.84495 -4.9561428e-06 -6.3642429e-06 -4.555328e-06 -3.9488573e-06 -232.84495 0 1364800 -232.84495 -232.84495 3.4904495e-07 2.5642233e-07 3.4676461e-07 4.4394792e-07 -232.84495 0 1364890 -232.84495 -232.84495 1.2592506e-09 1.7223499e-09 2.1569545e-09 -1.0155273e-10 -232.84495 0 Loop time of 9.46978 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.844941857 -232.844954099 -232.844954099 Force two-norm initial, final = 0.0214749 1.0266e-11 Force max component initial, final = 0.0177439 4.72066e-12 Final line search alpha, max atom move = 1 4.72066e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6139 | 8.6139 | 8.6139 | 0.0 | 90.96 Neigh | 0.051821 | 0.051821 | 0.051821 | 0.0 | 0.55 Comm | 0.18187 | 0.18187 | 0.18187 | 0.0 | 1.92 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 0.01 Other | | 0.6205 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27723 ave 27723 max 27723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27723 Ave neighs/atom = 238.991 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 : 1364890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364890 -232.86116 -232.86116 -16.706371 26.404088 -4.4748055 -72.048395 -232.86116 0 1364900 -232.86127 -232.86127 7.8904044 -13.956656 29.682763 7.9451061 -232.86127 0 1365000 -232.8613 -232.8613 0.49633486 0.57944521 -0.73434378 1.6439031 -232.8613 0 1365100 -232.8613 -232.8613 -0.86739063 -0.6907216 -1.3562157 -0.5552346 -232.8613 0 1365200 -232.8613 -232.8613 0.27277263 0.67217502 0.22846155 -0.082318677 -232.8613 0 1365300 -232.8613 -232.8613 0.0060274902 -0.0056886872 0.041986213 -0.018215055 -232.8613 0 1365400 -232.8613 -232.8613 0.0099749517 0.01589172 0.010955223 0.0030779117 -232.8613 0 1365500 -232.8613 -232.8613 -0.00023730929 -7.1255427e-05 -0.00033734934 -0.00030332311 -232.8613 0 1365600 -232.8613 -232.8613 2.5882583e-07 1.58161e-06 -8.1987663e-07 1.4744127e-08 -232.8613 0 1365700 -232.8613 -232.8613 -2.2031689e-09 1.6979566e-09 2.4444708e-09 -1.0751934e-08 -232.8613 0 1365703 -232.8613 -232.8613 9.1542396e-10 2.3347819e-09 2.8338345e-09 -2.4223445e-09 -232.8613 0 Loop time of 11.2294 on 1 procs for 813 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.861160355 -232.861304223 -232.861304223 Force two-norm initial, final = 0.172387 1.66046e-11 Force max component initial, final = 0.157683 6.20182e-12 Final line search alpha, max atom move = 1 6.20182e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.828 | 9.828 | 9.828 | 0.0 | 87.52 Neigh | 0.26472 | 0.26472 | 0.26472 | 0.0 | 2.36 Comm | 0.28849 | 0.28849 | 0.28849 | 0.0 | 2.57 Output | 0.020766 | 0.020766 | 0.020766 | 0.0 | 0.18 Modify | 0.0016646 | 0.0016646 | 0.0016646 | 0.0 | 0.01 Other | | 0.8258 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27745 ave 27745 max 27745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27745 Ave neighs/atom = 239.181 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 : 1365703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365703 -232.8943 -232.8943 -38.46753 46.96174 -9.4493493 -152.91498 -232.8943 0 1365800 -232.89486 -232.89486 1.1963471 2.1364396 -0.12151075 1.5741126 -232.89486 0 1365900 -232.89486 -232.89486 0.2705783 0.13712349 -1.1010382 1.7756496 -232.89486 0 1366000 -232.89486 -232.89486 0.24927083 0.40235087 0.23574299 0.10971863 -232.89486 0 1366100 -232.89486 -232.89486 -0.049428351 -0.050859411 -0.066945081 -0.03048056 -232.89486 0 1366200 -232.89486 -232.89486 -0.00085520173 -0.0032791075 0.00079255802 -7.9055681e-05 -232.89486 0 1366300 -232.89486 -232.89486 -3.5342718e-07 3.2980967e-06 1.46181e-06 -5.8201883e-06 -232.89486 0 1366400 -232.89486 -232.89486 -9.8004043e-09 4.9810957e-08 -5.6309879e-08 -2.2902291e-08 -232.89486 0 1366500 -232.89486 -232.89486 5.8381119e-09 5.5832816e-09 7.3661589e-09 4.5648952e-09 -232.89486 0 1366588 -232.89486 -232.89486 -6.4115054e-10 2.7834542e-10 -1.5825046e-09 -6.1929246e-10 -232.89486 0 Loop time of 12.1834 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 = -232.894300442 -232.894863151 -232.894863151 Force two-norm initial, final = 0.358325 5.52095e-12 Force max component initial, final = 0.334647 3.46292e-12 Final line search alpha, max atom move = 1 3.46292e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.848 | 10.848 | 10.848 | 0.0 | 89.04 Neigh | 0.35424 | 0.35424 | 0.35424 | 0.0 | 2.91 Comm | 0.29743 | 0.29743 | 0.29743 | 0.0 | 2.44 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.001792 | 0.001792 | 0.001792 | 0.0 | 0.01 Other | | 0.6813 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27779 ave 27779 max 27779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27779 Ave neighs/atom = 239.474 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366588 -232.94384 -232.94384 -56.563389 69.096185 -11.191038 -227.59531 -232.94384 0 1366600 -232.94484 -232.94484 -16.083926 -24.70651 -7.3851854 -16.160082 -232.94484 0 1366700 -232.94504 -232.94504 0.029061771 1.321732 -2.4868639 1.2523172 -232.94504 0 1366800 -232.94507 -232.94507 0.74059514 -0.34045822 0.50365512 2.0585885 -232.94507 0 1366900 -232.94507 -232.94507 -0.55290084 -0.56949268 -0.058890361 -1.0303195 -232.94507 0 1367000 -232.94507 -232.94507 0.087935234 0.072700611 0.062392361 0.12871273 -232.94507 0 1367100 -232.94507 -232.94507 0.0031708874 0.011698984 -0.001354446 -0.00083187599 -232.94507 0 1367200 -232.94507 -232.94507 0.00063039022 0.00096479048 0.00035734264 0.00056903753 -232.94507 0 1367300 -232.94507 -232.94507 -7.1028965e-05 -7.1359195e-05 -7.1344031e-05 -7.0383668e-05 -232.94507 0 1367394 -232.94507 -232.94507 1.1259008e-08 1.1015748e-07 -7.023214e-08 -6.1483192e-09 -232.94507 0 Loop time of 11.5899 on 1 procs for 806 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 = -232.943844384 -232.945073389 -232.945073389 Force two-norm initial, final = 0.532205 2.87019e-10 Force max component initial, final = 0.498019 2.4098e-10 Final line search alpha, max atom move = 1 2.4098e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8237 | 9.8237 | 9.8237 | 0.0 | 84.76 Neigh | 0.75067 | 0.75067 | 0.75067 | 0.0 | 6.48 Comm | 0.22058 | 0.22058 | 0.22058 | 0.0 | 1.90 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.022008 | 0.022008 | 0.022008 | 0.0 | 0.19 Other | | 0.7726 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27796 ave 27796 max 27796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27796 Ave neighs/atom = 239.621 Neighbor list builds = 136 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367394 -233.00889 -233.00889 -67.086498 93.070558 -11.330847 -282.99921 -233.00889 0 1367400 -233.01025 -233.01025 -6.25636 14.827918 -64.735098 31.138101 -233.01025 0 1367500 -233.01089 -233.01089 -6.0233674 -8.6419608 -2.9946674 -6.433474 -233.01089 0 1367600 -233.01092 -233.01092 0.37523654 -0.82614333 0.46335458 1.4884984 -233.01092 0 1367700 -233.01092 -233.01092 0.0026912227 -0.64991463 -0.20228053 0.86026883 -233.01092 0 1367800 -233.01093 -233.01093 -0.084654846 -0.27669053 -0.14310302 0.16582902 -233.01093 0 1367900 -233.01093 -233.01093 -0.0034180886 -0.052015254 0.066951957 -0.025190969 -233.01093 0 1368000 -233.01093 -233.01093 -0.0094713759 0.025333824 -0.051873141 -0.0018748107 -233.01093 0 1368100 -233.01093 -233.01093 0.0019975935 0.0022236907 0.0021645193 0.0016045706 -233.01093 0 1368101 -233.01093 -233.01093 -0.0014351737 0.0057665927 0.0044559841 -0.014528098 -233.01093 0 Loop time of 10.3357 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 = -233.008889513 -233.01092518 -233.01092518 Force two-norm initial, final = 0.667079 3.56042e-05 Force max component initial, final = 0.61914 3.1786e-05 Final line search alpha, max atom move = 1 3.1786e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5054 | 8.5054 | 8.5054 | 0.0 | 82.29 Neigh | 0.7166 | 0.7166 | 0.7166 | 0.0 | 6.93 Comm | 0.33026 | 0.33026 | 0.33026 | 0.0 | 3.20 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.0014637 | 0.0014637 | 0.0014637 | 0.0 | 0.01 Other | | 0.7817 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27801 ave 27801 max 27801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27801 Ave neighs/atom = 239.664 Neighbor list builds = 139 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 : 1368101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368101 -233.08817 -233.08817 -83.647672 107.4598 -13.35888 -345.04393 -233.08817 0 1368200 -233.09113 -233.09113 -7.2503987 -0.034465541 -6.4386452 -15.278085 -233.09113 0 1368300 -233.09116 -233.09116 -0.12722938 -0.039318003 0.18520663 -0.52757675 -233.09116 0 1368400 -233.09116 -233.09116 0.046698361 0.040933652 0.027406201 0.071755229 -233.09116 0 1368500 -233.09116 -233.09116 0.020330787 0.026451106 0.025138813 0.0094024421 -233.09116 0 1368600 -233.09116 -233.09116 -8.0618579e-05 -0.00059011878 -0.0005011982 0.00084946124 -233.09116 0 1368700 -233.09116 -233.09116 -0.00059425524 -0.0010166702 -0.00014003188 -0.00062606365 -233.09116 0 1368782 -233.09116 -233.09116 -5.4847284e-05 2.1646905e-05 -0.00013337542 -5.2813335e-05 -233.09116 0 Loop time of 9.61727 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.088170836 -233.091163735 -233.091163735 Force two-norm initial, final = 0.808814 3.18911e-07 Force max component initial, final = 0.75471 2.91673e-07 Final line search alpha, max atom move = 1 2.91673e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2585 | 8.2585 | 8.2585 | 0.0 | 85.87 Neigh | 0.49322 | 0.49322 | 0.49322 | 0.0 | 5.13 Comm | 0.25869 | 0.25869 | 0.25869 | 0.0 | 2.69 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0013945 | 0.0013945 | 0.0013945 | 0.0 | 0.01 Other | | 0.6052 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27757 ave 27757 max 27757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27757 Ave neighs/atom = 239.284 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 : 1368782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368782 -233.17946 -233.17946 -95.515555 118.2509 -15.273931 -389.52363 -233.17946 0 1368800 -233.18284 -233.18284 -18.114585 -31.256836 -6.3626881 -16.72423 -233.18284 0 1368900 -233.18333 -233.18333 -0.22182565 -3.6489937 4.2590707 -1.275554 -233.18333 0 1369000 -233.18336 -233.18336 -0.4902414 -0.061363697 -1.1955766 -0.21378395 -233.18336 0 1369100 -233.18336 -233.18336 0.038973265 0.074425522 0.054754051 -0.012259779 -233.18336 0 1369200 -233.18336 -233.18336 0.01075672 0.010472681 -0.021314061 0.043111542 -233.18336 0 1369298 -233.18336 -233.18336 0.0074339267 -0.010908661 0.022393187 0.010817254 -233.18336 0 Loop time of 7.54202 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 = -233.179455563 -233.183358354 -233.183358354 Force two-norm initial, final = 0.911275 6.02618e-05 Force max component initial, final = 0.851771 4.89566e-05 Final line search alpha, max atom move = 1 4.89566e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4278 | 6.4278 | 6.4278 | 0.0 | 85.23 Neigh | 0.53495 | 0.53495 | 0.53495 | 0.0 | 7.09 Comm | 0.16573 | 0.16573 | 0.16573 | 0.0 | 2.20 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.01 Other | | 0.4123 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369298 -233.27953 -233.27953 -100.29037 124.705 -15.614114 -409.962 -233.27953 0 1369300 -233.27983 -233.27983 -49.694289 -72.960137 -65.55081 -10.57192 -233.27983 0 1369400 -233.28404 -233.28404 5.100966 14.732754 -4.612617 5.1827612 -233.28404 0 1369500 -233.2841 -233.2841 1.1987989 0.56282997 1.0241325 2.0094342 -233.2841 0 1369600 -233.2841 -233.2841 0.56795222 1.066264 -0.47240304 1.1099957 -233.2841 0 1369700 -233.2841 -233.2841 0.078849185 0.19660249 0.18272888 -0.14278381 -233.2841 0 1369800 -233.2841 -233.2841 0.20618789 0.035713762 0.43844465 0.14440525 -233.2841 0 1369900 -233.2841 -233.2841 0.027661061 0.0014277178 0.012031686 0.06952378 -233.2841 0 1370000 -233.2841 -233.2841 0.056126816 0.046439198 0.067764099 0.054177152 -233.2841 0 1370100 -233.2841 -233.2841 -0.00085501865 -0.00040038805 -0.0047309873 0.0025663193 -233.2841 0 1370200 -233.2841 -233.2841 -6.465366e-05 -0.00012358903 -0.00016067086 9.0298911e-05 -233.2841 0 1370300 -233.2841 -233.2841 -6.0407456e-08 -1.1503548e-06 1.3666512e-06 -3.9751876e-07 -233.2841 0 1370331 -233.2841 -233.2841 3.0513976e-08 -1.792961e-07 7.0039654e-08 2.0079837e-07 -233.2841 0 Loop time of 14.6458 on 1 procs for 1033 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.279525552 -233.284103356 -233.284103356 Force two-norm initial, final = 0.960131 8.04277e-10 Force max component initial, final = 0.896192 4.39004e-10 Final line search alpha, max atom move = 1 4.39004e-10 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.63 | 12.63 | 12.63 | 0.0 | 86.23 Neigh | 0.75323 | 0.75323 | 0.75323 | 0.0 | 5.14 Comm | 0.32642 | 0.32642 | 0.32642 | 0.0 | 2.23 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0021162 | 0.0021162 | 0.0021162 | 0.0 | 0.01 Other | | 0.934 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 135 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 : 1370331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370331 -233.38372 -233.38372 -101.09973 122.21927 -8.6646911 -416.85376 -233.38372 0 1370400 -233.38841 -233.38841 -4.3375448 -7.8329307 -0.70111273 -4.478591 -233.38841 0 1370500 -233.38856 -233.38856 -1.625293 1.1137429 -4.2739721 -1.7156497 -233.38856 0 1370600 -233.38856 -233.38856 -0.13340637 -0.034717527 -0.30815915 -0.057342435 -233.38856 0 1370700 -233.38856 -233.38856 -0.3946874 -0.27505126 -0.5120712 -0.39693973 -233.38856 0 1370799 -233.38856 -233.38856 0.0001803187 0.00044299432 -0.0022098996 0.0023078613 -233.38856 0 Loop time of 7.00469 on 1 procs for 468 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 = -233.383724095 -233.388563498 -233.388563498 Force two-norm initial, final = 0.973316 1.64071e-05 Force max component initial, final = 0.910969 5.04417e-06 Final line search alpha, max atom move = 1 5.04417e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8906 | 5.8906 | 5.8906 | 0.0 | 84.10 Neigh | 0.58034 | 0.58034 | 0.58034 | 0.0 | 8.29 Comm | 0.16733 | 0.16733 | 0.16733 | 0.0 | 2.39 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.01 Other | | 0.3653 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 103 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 : 1370799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370799 -233.48583 -233.48583 -98.43409 108.07923 1.1507375 -404.53224 -233.48583 0 1370800 -233.48609 -233.48609 58.436552 88.538185 51.623757 35.147715 -233.48609 0 1370900 -233.49042 -233.49042 -6.4279229 3.7602055 -8.7748542 -14.26912 -233.49042 0 1371000 -233.49043 -233.49043 -2.2799397 0.11374194 -3.3786898 -3.5748712 -233.49043 0 1371100 -233.49043 -233.49043 0.25642321 0.00081887754 -0.11760208 0.88605284 -233.49043 0 1371200 -233.49043 -233.49043 -0.030972461 -0.033929288 -0.048938614 -0.010049481 -233.49043 0 1371300 -233.49043 -233.49043 -0.0011271532 -0.0035939719 -0.0021650378 0.0023775501 -233.49043 0 1371400 -233.49043 -233.49043 -1.1253442e-05 -1.6465626e-06 -1.8656715e-05 -1.3457049e-05 -233.49043 0 1371500 -233.49043 -233.49043 -1.9344026e-07 -3.3799817e-07 -4.0974541e-07 1.6742279e-07 -233.49043 0 1371600 -233.49043 -233.49043 -2.492275e-08 -1.933889e-09 -4.1532771e-08 -3.130159e-08 -233.49043 0 1371700 -233.49043 -233.49043 -5.2320124e-09 -7.7127749e-09 -4.2422534e-09 -3.741009e-09 -233.49043 0 1371710 -233.49043 -233.49043 -1.7301968e-09 -2.2920049e-09 1.4657426e-09 -4.3643282e-09 -233.49043 0 Loop time of 13.3953 on 1 procs for 911 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 = -233.485831738 -233.490426697 -233.490426697 Force two-norm initial, final = 0.938102 1.18572e-11 Force max component initial, final = 0.883768 9.53607e-12 Final line search alpha, max atom move = 1 9.53607e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.834 | 11.834 | 11.834 | 0.0 | 88.35 Neigh | 0.46514 | 0.46514 | 0.46514 | 0.0 | 3.47 Comm | 0.33531 | 0.33531 | 0.33531 | 0.0 | 2.50 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0018923 | 0.0018923 | 0.0018923 | 0.0 | 0.01 Other | | 0.7585 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 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 : 1371710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371710 -233.57841 -233.57841 -85.431079 86.739321 11.278872 -354.31143 -233.57841 0 1371800 -233.58205 -233.58205 5.3711332 20.89852 23.587947 -28.373067 -233.58205 0 1371900 -233.58209 -233.58209 0.91950159 -0.56429542 1.2101327 2.1126675 -233.58209 0 1372000 -233.58209 -233.58209 -0.36199028 -0.46124152 -1.3176815 0.69295218 -233.58209 0 1372100 -233.58209 -233.58209 0.059372133 0.18793417 0.082665813 -0.092483586 -233.58209 0 1372200 -233.58209 -233.58209 0.043636019 0.12578055 0.24887896 -0.24375146 -233.58209 0 1372300 -233.58209 -233.58209 0.03081339 0.14926868 -0.093586395 0.03675789 -233.58209 0 1372400 -233.58209 -233.58209 0.0068366967 -0.078491218 0.052137346 0.046863962 -233.58209 0 1372500 -233.58209 -233.58209 0.044645631 0.09457366 -0.10017137 0.1395346 -233.58209 0 1372600 -233.58209 -233.58209 0.0012567321 0.0010193272 0.0019380358 0.00081283338 -233.58209 0 1372700 -233.58209 -233.58209 3.8895296e-05 4.2385846e-05 -4.3339515e-05 0.00011763956 -233.58209 0 1372800 -233.58209 -233.58209 4.7645869e-07 2.3579483e-05 1.2412557e-05 -3.4562664e-05 -233.58209 0 1372900 -233.58209 -233.58209 7.178662e-09 2.0078009e-08 4.7901802e-09 -3.3322031e-09 -233.58209 0 1373000 -233.58209 -233.58209 1.0038693e-09 3.9156958e-09 1.6131779e-09 -2.5172656e-09 -233.58209 0 1373100 -233.58209 -233.58209 -8.0077917e-10 -3.1113715e-09 -5.8027635e-10 1.2893103e-09 -233.58209 0 1373106 -233.58209 -233.58209 -2.7789942e-09 -2.8374437e-09 -1.4021753e-09 -4.0973635e-09 -233.58209 0 Loop time of 20.1086 on 1 procs for 1396 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 = -233.578413099 -233.582094855 -233.582094855 Force two-norm initial, final = 0.818633 1.13425e-11 Force max component initial, final = 0.773827 8.95011e-12 Final line search alpha, max atom move = 1 8.95011e-12 Iterations, force evaluations = 1396 2792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.435 | 17.435 | 17.435 | 0.0 | 86.70 Neigh | 0.71138 | 0.71138 | 0.71138 | 0.0 | 3.54 Comm | 0.4809 | 0.4809 | 0.4809 | 0.0 | 2.39 Output | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.00 Modify | 0.0029054 | 0.0029054 | 0.0029054 | 0.0 | 0.01 Other | | 1.478 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373106 -233.65324 -233.65324 -67.80245 52.52738 24.564972 -280.4997 -233.65324 0 1373200 -233.65547 -233.65547 8.2863153 16.664703 6.0038196 2.1904237 -233.65547 0 1373300 -233.65558 -233.65558 -0.88343783 -0.032954496 -2.4769085 -0.14045055 -233.65558 0 1373400 -233.65558 -233.65558 0.090004731 -0.062738779 0.42973882 -0.096985849 -233.65558 0 1373500 -233.65558 -233.65558 -0.27788433 -0.48929782 -0.21438843 -0.12996674 -233.65558 0 1373600 -233.65558 -233.65558 -0.012575251 0.015420065 -0.034287 -0.018858817 -233.65558 0 1373700 -233.65558 -233.65558 4.0439727e-06 -0.00028205478 0.00010755217 0.00018663453 -233.65558 0 1373800 -233.65558 -233.65558 -2.2573565e-05 -0.00013051055 8.3362608e-05 -2.0572757e-05 -233.65558 0 1373900 -233.65558 -233.65558 -2.9638087e-09 -3.2785683e-09 -6.1016402e-09 4.8878253e-10 -233.65558 0 1373979 -233.65558 -233.65558 -1.585654e-09 1.8923617e-09 -2.0629202e-09 -4.5864035e-09 -233.65558 0 Loop time of 12.4704 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.653243751 -233.655580909 -233.655580909 Force two-norm initial, final = 0.643169 1.40316e-11 Force max component initial, final = 0.612463 1.00156e-11 Final line search alpha, max atom move = 1 1.00156e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.674 | 10.674 | 10.674 | 0.0 | 85.59 Neigh | 0.62988 | 0.62988 | 0.62988 | 0.0 | 5.05 Comm | 0.37922 | 0.37922 | 0.37922 | 0.0 | 3.04 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0017614 | 0.0017614 | 0.0017614 | 0.0 | 0.01 Other | | 0.7855 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 135 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 : 1373979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373979 -233.70254 -233.70254 -47.492799 7.7927603 36.92433 -187.19549 -233.70254 0 1374000 -233.7034 -233.7034 16.162814 19.361563 3.0259726 26.100907 -233.7034 0 1374100 -233.70356 -233.70356 -9.0616887 -10.258071 -11.673451 -5.2535441 -233.70356 0 1374200 -233.70357 -233.70357 -1.7053992 -2.9637396 -1.7600532 -0.39240462 -233.70357 0 1374300 -233.70357 -233.70357 0.10221133 -0.35948798 0.57572887 0.090393097 -233.70357 0 1374400 -233.70358 -233.70358 -0.074508168 0.73134853 -0.041858189 -0.91301485 -233.70358 0 1374500 -233.70358 -233.70358 -0.22043827 0.044779444 -0.80984826 0.10375401 -233.70358 0 1374600 -233.70358 -233.70358 -0.047743082 0.090923528 -0.19965574 -0.034497036 -233.70358 0 1374700 -233.70358 -233.70358 0.0015740085 -0.012312898 0.036079257 -0.019044334 -233.70358 0 1374800 -233.70358 -233.70358 0.00087590075 0.0010207574 0.00090700379 0.00069994103 -233.70358 0 1374900 -233.70358 -233.70358 7.88544e-07 3.5142765e-06 -2.1673066e-06 1.0186622e-06 -233.70358 0 1374955 -233.70358 -233.70358 -2.50262e-07 7.0624806e-07 -1.4514447e-06 -5.5893227e-09 -233.70358 0 Loop time of 13.8387 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.702542227 -233.703576062 -233.703576062 Force two-norm initial, final = 0.428644 3.81205e-09 Force max component initial, final = 0.40866 3.16809e-09 Final line search alpha, max atom move = 1 3.16809e-09 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.921 | 11.921 | 11.921 | 0.0 | 86.14 Neigh | 0.70314 | 0.70314 | 0.70314 | 0.0 | 5.08 Comm | 0.23001 | 0.23001 | 0.23001 | 0.0 | 1.66 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.0019608 | 0.0019608 | 0.0019608 | 0.0 | 0.01 Other | | 0.9825 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27671 ave 27671 max 27671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27671 Ave neighs/atom = 238.543 Neighbor list builds = 132 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 : 1374955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374955 -233.72134 -233.72134 -18.205549 -38.497272 53.433113 -69.552488 -233.72134 0 1375000 -233.72151 -233.72151 0.082086222 -1.4537014 -0.050723071 1.7506832 -233.72151 0 1375100 -233.72152 -233.72152 -0.13224491 0.17133124 -0.11520141 -0.45286457 -233.72152 0 1375200 -233.72152 -233.72152 -0.13344873 0.50476777 -0.085468276 -0.81964568 -233.72152 0 1375300 -233.72152 -233.72152 -0.25309202 -0.24089805 -0.46495201 -0.053426012 -233.72152 0 1375400 -233.72152 -233.72152 -0.11711209 0.010580079 -0.32293202 -0.038984323 -233.72152 0 1375500 -233.72152 -233.72152 -0.12657014 -0.10219048 -0.34047697 0.062957035 -233.72152 0 1375600 -233.72152 -233.72152 -0.039041926 -0.089862873 -0.015382348 -0.011880557 -233.72152 0 1375700 -233.72152 -233.72152 0.036899943 0.0067636208 0.0060460962 0.097890112 -233.72152 0 1375800 -233.72152 -233.72152 0.0024842486 0.0040583058 0.0023570935 0.0010373464 -233.72152 0 1375900 -233.72152 -233.72152 0.00020362054 0.00013965838 7.4445148e-05 0.00039675809 -233.72152 0 1376000 -233.72152 -233.72152 -1.7827532e-06 0.00010017166 -0.00014483724 3.9317317e-05 -233.72152 0 1376100 -233.72152 -233.72152 1.4363968e-09 -7.1289059e-10 -3.1093135e-09 8.1313945e-09 -233.72152 0 1376200 -233.72152 -233.72152 -6.1487295e-10 -5.4549648e-10 -6.0640626e-10 -6.927161e-10 -233.72152 0 1376204 -233.72152 -233.72152 -3.434668e-10 -3.9378232e-10 5.0901932e-10 -1.1456374e-09 -233.72152 0 Loop time of 17.1282 on 1 procs for 1249 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.721341647 -233.721520381 -233.721520381 Force two-norm initial, final = 0.213069 4.12533e-12 Force max component initial, final = 0.151819 2.50077e-12 Final line search alpha, max atom move = 1 2.50077e-12 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.306 | 15.306 | 15.306 | 0.0 | 89.36 Neigh | 0.28998 | 0.28998 | 0.28998 | 0.0 | 1.69 Comm | 0.24278 | 0.24278 | 0.24278 | 0.0 | 1.42 Output | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.00 Modify | 0.039346 | 0.039346 | 0.039346 | 0.0 | 0.23 Other | | 1.249 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27667 ave 27667 max 27667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27667 Ave neighs/atom = 238.509 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 : 1376204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376204 -233.70904 -233.70904 12.712755 -86.432607 69.841408 54.729465 -233.70904 0 1376300 -233.70917 -233.70917 0.32527991 -0.012925356 0.89669968 0.092065418 -233.70917 0 1376400 -233.70917 -233.70917 -0.28695978 -0.47258163 -0.2360163 -0.1522814 -233.70917 0 1376500 -233.70917 -233.70917 -0.32462954 -0.68918121 0.050457903 -0.33516531 -233.70917 0 1376600 -233.70917 -233.70917 0.017048863 0.029252585 0.0069531435 0.014940861 -233.70917 0 1376700 -233.70917 -233.70917 0.039995185 0.0010961872 0.085478514 0.033410854 -233.70917 0 1376800 -233.70917 -233.70917 8.1430038e-05 -0.0084618851 0.0026601622 0.0060460131 -233.70917 0 1376900 -233.70917 -233.70917 -0.0010799583 -0.00094182317 -0.0014089424 -0.00088910941 -233.70917 0 1377000 -233.70917 -233.70917 -0.00019552695 -0.00028164296 -0.00010223021 -0.00020270769 -233.70917 0 1377100 -233.70917 -233.70917 1.7324522e-08 -5.1125422e-07 2.1861816e-07 3.4460963e-07 -233.70917 0 1377200 -233.70917 -233.70917 -7.0668951e-09 -8.9503432e-09 -1.0029578e-08 -2.2207639e-09 -233.70917 0 1377203 -233.70917 -233.70917 1.5956111e-09 4.5997624e-10 3.5768323e-09 7.5002489e-10 -233.70917 0 Loop time of 13.6133 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.709038364 -233.709173071 -233.709173071 Force two-norm initial, final = 0.272283 8.56448e-12 Force max component initial, final = 0.188656 7.80637e-12 Final line search alpha, max atom move = 1 7.80637e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.03 | 12.03 | 12.03 | 0.0 | 88.37 Neigh | 0.21668 | 0.21668 | 0.21668 | 0.0 | 1.59 Comm | 0.31818 | 0.31818 | 0.31818 | 0.0 | 2.34 Output | 0.020755 | 0.020755 | 0.020755 | 0.0 | 0.15 Modify | 0.022401 | 0.022401 | 0.022401 | 0.0 | 0.16 Other | | 1.005 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27647 ave 27647 max 27647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27647 Ave neighs/atom = 238.336 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 : 1377203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377203 -233.66959 -233.66959 38.869279 -122.44628 80.364389 158.68973 -233.66959 0 1377300 -233.67036 -233.67036 0.52684887 0.4493563 0.79632409 0.33486621 -233.67036 0 1377400 -233.67036 -233.67036 0.18820483 -0.059170911 0.2556222 0.3681632 -233.67036 0 1377500 -233.67036 -233.67036 0.21402974 0.18841723 0.28730352 0.16636846 -233.67036 0 1377600 -233.67036 -233.67036 -0.002397928 -0.0043750689 -0.00061914747 -0.0021995678 -233.67036 0 1377700 -233.67036 -233.67036 -0.010360954 -0.021033993 -0.0041830636 -0.0058658056 -233.67036 0 1377800 -233.67036 -233.67036 -5.7749081e-05 -6.2303987e-05 -6.1617701e-05 -4.9325555e-05 -233.67036 0 1377900 -233.67036 -233.67036 -1.9154681e-05 6.2142543e-06 -4.7297626e-05 -1.638067e-05 -233.67036 0 1377947 -233.67036 -233.67036 1.9641295e-08 -1.5275413e-07 2.8374119e-07 -7.2063169e-08 -233.67036 0 Loop time of 10.2276 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.669585697 -233.670361057 -233.670361057 Force two-norm initial, final = 0.479006 9.00724e-10 Force max component initial, final = 0.346383 6.19308e-10 Final line search alpha, max atom move = 1 6.19308e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1096 | 9.1096 | 9.1096 | 0.0 | 89.07 Neigh | 0.32281 | 0.32281 | 0.32281 | 0.0 | 3.16 Comm | 0.18194 | 0.18194 | 0.18194 | 0.0 | 1.78 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0015011 | 0.0015011 | 0.0015011 | 0.0 | 0.01 Other | | 0.6115 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27612 ave 27612 max 27612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27612 Ave neighs/atom = 238.034 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 : 1377947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377947 -233.61023 -233.61023 61.368366 -145.31409 86.110563 243.30862 -233.61023 0 1378000 -233.61179 -233.61179 -10.134906 -10.030614 -24.50905 4.134946 -233.61179 0 1378100 -233.61188 -233.61188 0.30469054 0.15201319 0.64146778 0.12059066 -233.61188 0 1378200 -233.61188 -233.61188 0.23203926 0.16748162 0.50755858 0.021077569 -233.61188 0 1378300 -233.61188 -233.61188 0.002031096 0.007282493 -0.0088309764 0.0076417714 -233.61188 0 1378400 -233.61188 -233.61188 0.00041984113 0.00041999126 0.00046335515 0.00037617696 -233.61188 0 1378500 -233.61188 -233.61188 2.9015884e-05 2.8695123e-05 2.633968e-05 3.2012849e-05 -233.61188 0 1378571 -233.61188 -233.61188 -1.2769079e-07 8.8724816e-08 -7.9781562e-08 -3.9201563e-07 -233.61188 0 Loop time of 8.96376 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.610227936 -233.611883456 -233.611883456 Force two-norm initial, final = 0.659122 1.00928e-09 Force max component initial, final = 0.531141 8.55676e-10 Final line search alpha, max atom move = 1 8.55676e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5041 | 7.5041 | 7.5041 | 0.0 | 83.72 Neigh | 0.61216 | 0.61216 | 0.61216 | 0.0 | 6.83 Comm | 0.25765 | 0.25765 | 0.25765 | 0.0 | 2.87 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.01 Other | | 0.5884 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27608 ave 27608 max 27608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27608 Ave neighs/atom = 238 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 : 1378571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378571 -233.53924 -233.53924 72.798738 -160.85864 85.415802 293.83905 -233.53924 0 1378600 -233.54139 -233.54139 11.840392 2.0011599 10.96202 22.557996 -233.54139 0 1378700 -233.54158 -233.54158 0.24560744 0.21406831 0.34837828 0.17437573 -233.54158 0 1378800 -233.54158 -233.54158 0.32497705 0.35808398 0.13053045 0.48631672 -233.54158 0 1378900 -233.54158 -233.54158 0.029730444 -0.0077607317 0.13954231 -0.042590245 -233.54158 0 1379000 -233.54158 -233.54158 0.04113696 0.0063194079 0.08555269 0.031538781 -233.54158 0 1379100 -233.54158 -233.54158 0.0017999205 0.0014587045 0.0019177546 0.0020233025 -233.54158 0 1379165 -233.54158 -233.54158 -0.00018640876 -0.00019551808 -0.00053717069 0.00017346249 -233.54158 0 Loop time of 8.45331 on 1 procs for 594 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.539244482 -233.541584656 -233.541584656 Force two-norm initial, final = 0.770333 1.78416e-06 Force max component initial, final = 0.641549 1.17286e-06 Final line search alpha, max atom move = 1 1.17286e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9193 | 6.9193 | 6.9193 | 0.0 | 81.85 Neigh | 0.45318 | 0.45318 | 0.45318 | 0.0 | 5.36 Comm | 0.33595 | 0.33595 | 0.33595 | 0.0 | 3.97 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.062385 | 0.062385 | 0.062385 | 0.0 | 0.74 Other | | 0.6823 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27595 ave 27595 max 27595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27595 Ave neighs/atom = 237.888 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379165 -233.46451 -233.46451 76.342302 -164.3918 80.595879 312.82282 -233.46451 0 1379200 -233.4669 -233.4669 19.679096 1.4352123 34.858658 22.74342 -233.4669 0 1379300 -233.4671 -233.4671 13.803711 9.6185761 22.105487 9.6870698 -233.4671 0 1379400 -233.4671 -233.4671 0.010181197 -0.45294869 0.056872855 0.42661942 -233.4671 0 1379500 -233.4671 -233.4671 0.27256269 0.36242039 0.48585211 -0.030584432 -233.4671 0 1379600 -233.4671 -233.4671 0.010961234 0.020203597 -0.0079735484 0.020653654 -233.4671 0 1379700 -233.4671 -233.4671 -0.0060368985 -0.044236071 -0.01378689 0.039912265 -233.4671 0 1379800 -233.4671 -233.4671 -0.00048320894 -7.7302824e-05 -0.0066307453 0.0052584213 -233.4671 0 1379900 -233.4671 -233.4671 0.00027589243 0.00027416928 0.0002724173 0.00028109071 -233.4671 0 1380000 -233.4671 -233.4671 -4.2618025e-09 9.3388015e-09 -6.4202227e-09 -1.5703986e-08 -233.4671 0 1380040 -233.4671 -233.4671 -1.6353651e-08 3.507639e-08 -1.7623315e-08 -6.6514029e-08 -233.4671 0 Loop time of 12.3934 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.464511241 -233.467104646 -233.467104646 Force two-norm initial, final = 0.808189 1.76554e-10 Force max component initial, final = 0.683126 1.45232e-10 Final line search alpha, max atom move = 1 1.45232e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.343 | 10.343 | 10.343 | 0.0 | 83.46 Neigh | 0.67549 | 0.67549 | 0.67549 | 0.0 | 5.45 Comm | 0.32904 | 0.32904 | 0.32904 | 0.0 | 2.65 Output | 0.020767 | 0.020767 | 0.020767 | 0.0 | 0.17 Modify | 0.0017223 | 0.0017223 | 0.0017223 | 0.0 | 0.01 Other | | 1.023 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27735 ave 27735 max 27735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27735 Ave neighs/atom = 239.095 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380040 -233.39255 -233.39255 72.844781 -156.11406 72.922504 301.7259 -233.39255 0 1380100 -233.39492 -233.39492 -7.0445626 -2.0104677 -9.4710503 -9.6521698 -233.39492 0 1380200 -233.39498 -233.39498 0.12660564 -0.43334108 1.7153189 -0.90216091 -233.39498 0 1380300 -233.39498 -233.39498 0.0065617986 0.0022416488 0.090941775 -0.073498028 -233.39498 0 1380400 -233.39498 -233.39498 -0.0032596015 -0.0030574232 -0.0033085179 -0.0034128634 -233.39498 0 1380500 -233.39498 -233.39498 -2.8109386e-05 0.0033827691 0.0014155895 -0.0048826868 -233.39498 0 1380600 -233.39498 -233.39498 -2.9084986e-05 -3.4873103e-05 -2.7601011e-05 -2.4780843e-05 -233.39498 0 1380700 -233.39498 -233.39498 -1.2662282e-08 -9.7826638e-07 -1.7589058e-06 2.6991853e-06 -233.39498 0 1380800 -233.39498 -233.39498 -5.3873181e-09 -8.6530792e-08 -8.5337624e-08 1.5570646e-07 -233.39498 0 1380865 -233.39498 -233.39498 -1.2096871e-10 -9.1777132e-10 1.044359e-09 -4.8949378e-10 -233.39498 0 Loop time of 11.4805 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 = -233.39255437 -233.394975928 -233.394975928 Force two-norm initial, final = 0.775186 5.2733e-12 Force max component initial, final = 0.659028 2.28126e-12 Final line search alpha, max atom move = 1 2.28126e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.976 | 9.976 | 9.976 | 0.0 | 86.90 Neigh | 0.40551 | 0.40551 | 0.40551 | 0.0 | 3.53 Comm | 0.26204 | 0.26204 | 0.26204 | 0.0 | 2.28 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.0016692 | 0.0016692 | 0.0016692 | 0.0 | 0.01 Other | | 0.8349 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27784 ave 27784 max 27784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27784 Ave neighs/atom = 239.517 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 : 1380865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380865 -233.32839 -233.32839 66.170318 -134.92252 61.763864 271.66961 -233.32839 0 1380900 -233.33022 -233.33022 -3.831553 -2.7434386 -5.7015976 -3.0496227 -233.33022 0 1381000 -233.33031 -233.33031 -4.5539631 -6.0882512 -5.4807403 -2.0928979 -233.33031 0 1381100 -233.33033 -233.33033 1.2376504 0.28648548 1.6025979 1.8238677 -233.33033 0 1381200 -233.33033 -233.33033 0.064851462 -0.092319375 0.015600303 0.27127346 -233.33033 0 1381288 -233.33033 -233.33033 0.0013914118 0.0015582397 0.0013710036 0.0012449923 -233.33033 0 Loop time of 6.43307 on 1 procs for 423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.328390718 -233.330332431 -233.330332431 Force two-norm initial, final = 0.690983 7.19316e-06 Force max component initial, final = 0.5935 3.40549e-06 Final line search alpha, max atom move = 1 3.40549e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1348 | 5.1348 | 5.1348 | 0.0 | 79.82 Neigh | 0.70783 | 0.70783 | 0.70783 | 0.0 | 11.00 Comm | 0.15061 | 0.15061 | 0.15061 | 0.0 | 2.34 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.01 Other | | 0.4388 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27763 ave 27763 max 27763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27763 Ave neighs/atom = 239.336 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381288 -233.27535 -233.27535 54.753168 -108.55058 47.63997 225.17012 -233.27535 0 1381300 -233.2764 -233.2764 5.8148488 8.3460875 1.1479929 7.9504662 -233.2764 0 1381400 -233.27666 -233.27666 0.65316459 1.725381 1.5339491 -1.2998363 -233.27666 0 1381500 -233.27667 -233.27667 -0.19449293 -0.1365471 -0.48924907 0.042317388 -233.27667 0 1381600 -233.27667 -233.27667 -0.39080091 -0.60803458 -0.19562588 -0.36874225 -233.27667 0 1381700 -233.27667 -233.27667 0.0015021911 -0.0088452063 0.0055739639 0.0077778157 -233.27667 0 1381800 -233.27667 -233.27667 -9.8962911e-05 0.00023432194 -0.0013673224 0.00083611169 -233.27667 0 1381900 -233.27667 -233.27667 -2.368189e-05 -2.2608453e-05 -0.00010059204 5.2154824e-05 -233.27667 0 1382000 -233.27667 -233.27667 6.2254707e-08 -1.5354566e-08 -5.696051e-07 7.7172379e-07 -233.27667 0 1382100 -233.27667 -233.27667 -6.8476062e-09 -1.003794e-08 -6.2520698e-09 -4.2528091e-09 -233.27667 0 1382135 -233.27667 -233.27667 -3.8778639e-09 -7.2244074e-09 -2.5576505e-09 -1.8515338e-09 -233.27667 0 Loop time of 11.9057 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 = -233.275346823 -233.276670078 -233.276670078 Force two-norm initial, final = 0.568283 1.76072e-11 Force max component initial, final = 0.49201 1.57905e-11 Final line search alpha, max atom move = 1 1.57905e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.472 | 10.472 | 10.472 | 0.0 | 87.96 Neigh | 0.46627 | 0.46627 | 0.46627 | 0.0 | 3.92 Comm | 0.25668 | 0.25668 | 0.25668 | 0.0 | 2.16 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0017867 | 0.0017867 | 0.0017867 | 0.0 | 0.02 Other | | 0.709 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27784 ave 27784 max 27784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27784 Ave neighs/atom = 239.517 Neighbor list builds = 90 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 : 1382135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382135 -233.23575 -233.23575 46.501569 -75.559486 39.841775 175.22242 -233.23575 0 1382200 -233.2365 -233.2365 -0.90728959 -1.479613 4.7477073 -5.9899631 -233.2365 0 1382300 -233.23651 -233.23651 1.5088735 -0.086302242 2.4444497 2.1684729 -233.23651 0 1382400 -233.23651 -233.23651 -0.0066933087 -0.65557374 0.46846664 0.16702717 -233.23651 0 1382500 -233.23651 -233.23651 -0.35014155 -0.70637159 0.28312847 -0.62718154 -233.23651 0 1382600 -233.23651 -233.23651 0.0058387363 0.0046401126 0.015748424 -0.0028723282 -233.23651 0 1382654 -233.23651 -233.23651 -7.7354393e-05 -0.0038991844 0.00093250438 0.0027346169 -233.23651 0 Loop time of 7.39038 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.235749425 -233.236515 -233.236515 Force two-norm initial, final = 0.43506 1.0925e-05 Force max component initial, final = 0.382931 8.52324e-06 Final line search alpha, max atom move = 1 8.52324e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2639 | 6.2639 | 6.2639 | 0.0 | 84.76 Neigh | 0.35692 | 0.35692 | 0.35692 | 0.0 | 4.83 Comm | 0.24978 | 0.24978 | 0.24978 | 0.0 | 3.38 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.02152 | 0.02152 | 0.02152 | 0.0 | 0.29 Other | | 0.4981 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27820 ave 27820 max 27820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27820 Ave neighs/atom = 239.828 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 : 1382654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382654 -233.21131 -233.21131 24.111694 -53.000259 22.353919 102.98142 -233.21131 0 1382700 -233.21158 -233.21158 5.5742239 7.5052804 9.4933792 -0.27598777 -233.21158 0 1382800 -233.21159 -233.21159 -0.97290266 -1.1247983 -1.6726685 -0.12124117 -233.21159 0 1382900 -233.21159 -233.21159 0.10305523 0.28560134 -0.034040845 0.0576052 -233.21159 0 1383000 -233.21159 -233.21159 0.17723698 0.080794695 0.39637175 0.054544478 -233.21159 0 1383100 -233.21159 -233.21159 -0.035482481 0.037330098 -0.048083715 -0.095693828 -233.21159 0 1383200 -233.21159 -233.21159 0.00010342243 0.0020130491 0.00049560169 -0.0021983835 -233.21159 0 1383300 -233.21159 -233.21159 -0.00011228301 -0.00010408101 -0.00011641073 -0.00011635729 -233.21159 0 1383400 -233.21159 -233.21159 -9.9726851e-07 -1.5692349e-06 -4.731521e-07 -9.4941854e-07 -233.21159 0 1383500 -233.21159 -233.21159 2.3156991e-09 4.3567484e-09 3.4215921e-09 -8.3124313e-10 -233.21159 0 1383509 -233.21159 -233.21159 -3.6558045e-08 -4.2399131e-08 -3.1019912e-08 -3.6255094e-08 -233.21159 0 Loop time of 11.6566 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.21130574 -233.211594591 -233.211594591 Force two-norm initial, final = 0.263507 1.40015e-10 Force max component initial, final = 0.225086 9.26844e-11 Final line search alpha, max atom move = 1 9.26844e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.281 | 10.281 | 10.281 | 0.0 | 88.20 Neigh | 0.24338 | 0.24338 | 0.24338 | 0.0 | 2.09 Comm | 0.26152 | 0.26152 | 0.26152 | 0.0 | 2.24 Output | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.00 Modify | 0.0017776 | 0.0017776 | 0.0017776 | 0.0 | 0.02 Other | | 0.8689 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27842 ave 27842 max 27842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27842 Ave neighs/atom = 240.017 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383509 -233.20284 -233.20284 7.5761268 -16.354321 7.1872603 31.895441 -233.20284 0 1383600 -233.20288 -233.20288 0.3947202 0.38043595 1.1045887 -0.30086402 -233.20288 0 1383700 -233.20288 -233.20288 0.75765337 0.46159941 1.0693288 0.74203193 -233.20288 0 1383800 -233.20288 -233.20288 0.41319766 0.51600913 0.12907668 0.59450719 -233.20288 0 1383900 -233.20288 -233.20288 -0.051765106 -0.065288202 0.048853636 -0.13886075 -233.20288 0 1384000 -233.20288 -233.20288 0.016733362 0.003228607 0.017367997 0.029603483 -233.20288 0 1384048 -233.20288 -233.20288 0.00062962146 0.00049727112 0.0093561055 -0.0079645123 -233.20288 0 Loop time of 7.31775 on 1 procs for 539 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.202837694 -233.202882426 -233.202882426 Force two-norm initial, final = 0.0827842 3.74764e-05 Force max component initial, final = 0.0697188 2.04513e-05 Final line search alpha, max atom move = 1 2.04513e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4848 | 6.4848 | 6.4848 | 0.0 | 88.62 Neigh | 0.092033 | 0.092033 | 0.092033 | 0.0 | 1.26 Comm | 0.26702 | 0.26702 | 0.26702 | 0.0 | 3.65 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.02 Other | | 0.4727 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27847 ave 27847 max 27847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27847 Ave neighs/atom = 240.06 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 : 1384048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384048 -233.21047 -233.21047 -10.549792 13.389923 -7.3281058 -37.711193 -233.21047 0 1384100 -233.2105 -233.2105 0.025984042 0.36277339 -0.68402997 0.39920871 -233.2105 0 1384200 -233.2105 -233.2105 -0.26499513 -0.49091465 -0.027987063 -0.27608368 -233.2105 0 1384300 -233.2105 -233.2105 0.038750635 0.088609881 -0.039905273 0.067547296 -233.2105 0 1384400 -233.2105 -233.2105 -2.0673628e-05 -7.8894996e-05 -7.3856861e-05 9.0730973e-05 -233.2105 0 1384432 -233.2105 -233.2105 -1.4382897e-06 -1.4659782e-05 5.9142532e-05 -4.8797619e-05 -233.2105 0 Loop time of 5.31007 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 = -233.210465702 -233.2105019 -233.2105019 Force two-norm initial, final = 0.0908925 3.58317e-07 Force max component initial, final = 0.0824331 1.29277e-07 Final line search alpha, max atom move = 1 1.29277e-07 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7652 | 4.7652 | 4.7652 | 0.0 | 89.74 Neigh | 0.088942 | 0.088942 | 0.088942 | 0.0 | 1.67 Comm | 0.15773 | 0.15773 | 0.15773 | 0.0 | 2.97 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.01 Other | | 0.2973 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27857 ave 27857 max 27857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27857 Ave neighs/atom = 240.147 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 : 1384432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384432 -233.23401 -233.23401 -19.66982 54.480851 -17.701744 -95.788567 -233.23401 0 1384500 -233.23426 -233.23426 -0.89021099 6.9804485 -4.6652525 -4.985829 -233.23426 0 1384600 -233.23427 -233.23427 0.078036951 -0.61656946 0.61834318 0.23233713 -233.23427 0 1384700 -233.23427 -233.23427 0.195567 0.33812754 -0.14233126 0.39090474 -233.23427 0 1384800 -233.23427 -233.23427 -0.033595097 -0.88145851 0.11884729 0.66182592 -233.23427 0 1384900 -233.23427 -233.23427 0.00047620171 0.0014666893 0.0012445735 -0.0012826577 -233.23427 0 1385000 -233.23427 -233.23427 1.4330673e-05 1.5228353e-05 1.7042972e-05 1.0720692e-05 -233.23427 0 1385012 -233.23427 -233.23427 2.4039879e-06 -0.00012231805 0.00023943873 -0.00010990872 -233.23427 0 Loop time of 7.93552 on 1 procs for 580 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.234014431 -233.234267955 -233.234267955 Force two-norm initial, final = 0.249106 6.36995e-07 Force max component initial, final = 0.209378 5.23359e-07 Final line search alpha, max atom move = 1 5.23359e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.044 | 7.044 | 7.044 | 0.0 | 88.77 Neigh | 0.16571 | 0.16571 | 0.16571 | 0.0 | 2.09 Comm | 0.13597 | 0.13597 | 0.13597 | 0.0 | 1.71 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.01 Other | | 0.5884 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27853 ave 27853 max 27853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27853 Ave neighs/atom = 240.112 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 : 1385012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385012 -233.27264 -233.27264 -37.870624 73.579509 -31.887979 -155.3034 -233.27264 0 1385100 -233.27331 -233.27331 -3.1386272 -3.7666912 -5.2967658 -0.35242472 -233.27331 0 1385200 -233.27332 -233.27332 -0.18499137 0.59151987 -0.079671073 -1.0668229 -233.27332 0 1385300 -233.27333 -233.27333 -0.77379299 0.46324328 -1.516353 -1.2682692 -233.27333 0 1385400 -233.27333 -233.27333 0.10844659 0.045391774 0.22090286 0.059045128 -233.27333 0 1385500 -233.27333 -233.27333 -0.0001082215 -0.0022027692 0.00051910387 0.0013590009 -233.27333 0 1385600 -233.27333 -233.27333 1.7558348e-05 -4.4493652e-05 1.337841e-05 8.3790286e-05 -233.27333 0 1385700 -233.27333 -233.27333 3.301435e-06 1.4526503e-06 2.6285616e-06 5.823093e-06 -233.27333 0 1385756 -233.27333 -233.27333 2.610761e-06 4.5628704e-07 -7.7508452e-07 8.1510806e-06 -233.27333 0 Loop time of 10.3488 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.272642254 -233.273327363 -233.273327363 Force two-norm initial, final = 0.390738 1.79521e-08 Force max component initial, final = 0.339447 1.78166e-08 Final line search alpha, max atom move = 1 1.78166e-08 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0937 | 9.0937 | 9.0937 | 0.0 | 87.87 Neigh | 0.46249 | 0.46249 | 0.46249 | 0.0 | 4.47 Comm | 0.23783 | 0.23783 | 0.23783 | 0.0 | 2.30 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0014677 | 0.0014677 | 0.0014677 | 0.0 | 0.01 Other | | 0.5531 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27834 ave 27834 max 27834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27834 Ave neighs/atom = 239.948 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 : 1385756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385756 -233.3249 -233.3249 -51.530954 102.61089 -45.656575 -211.54718 -233.3249 0 1385800 -233.32606 -233.32606 -2.9560446 -0.22549648 -11.259689 2.6170513 -233.32606 0 1385900 -233.32612 -233.32612 1.1218231 -1.3851887 1.2015031 3.5491549 -233.32612 0 1386000 -233.32613 -233.32613 0.42429147 0.52775833 0.38325072 0.36186537 -233.32613 0 1386100 -233.32613 -233.32613 -0.0414415 -0.11548653 0.022657108 -0.031495077 -233.32613 0 1386200 -233.32613 -233.32613 -0.0078990081 -0.040598166 0.02854818 -0.011647038 -233.32613 0 1386222 -233.32613 -233.32613 -0.00032978658 -0.02389132 0.0088362719 0.014065689 -233.32613 0 Loop time of 6.99056 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.324897025 -233.326129131 -233.326129131 Force two-norm initial, final = 0.534855 6.56844e-05 Force max component initial, final = 0.462323 5.21976e-05 Final line search alpha, max atom move = 1 5.21976e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6461 | 5.6461 | 5.6461 | 0.0 | 80.77 Neigh | 0.66861 | 0.66861 | 0.66861 | 0.0 | 9.56 Comm | 0.17746 | 0.17746 | 0.17746 | 0.0 | 2.54 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.01723 | 0.01723 | 0.01723 | 0.0 | 0.25 Other | | 0.481 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27848 ave 27848 max 27848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27848 Ave neighs/atom = 240.069 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 : 1386222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386222 -233.38828 -233.38828 -65.574495 125.00714 -59.323502 -262.40712 -233.38828 0 1386300 -233.39012 -233.39012 -2.0973348 -16.501701 -18.593404 28.8031 -233.39012 0 1386400 -233.39015 -233.39015 0.09115473 0.38327932 -0.15503704 0.045221911 -233.39015 0 1386500 -233.39015 -233.39015 0.01842941 0.018180959 0.015590218 0.021517052 -233.39015 0 1386519 -233.39015 -233.39015 0.0024666164 -0.0057279091 0.0075669379 0.0055608205 -233.39015 0 Loop time of 4.39614 on 1 procs for 297 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.388283596 -233.390150033 -233.390150033 Force two-norm initial, final = 0.661756 3.53736e-05 Force max component initial, final = 0.573386 1.6533e-05 Final line search alpha, max atom move = 1 1.6533e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7267 | 3.7267 | 3.7267 | 0.0 | 84.77 Neigh | 0.32719 | 0.32719 | 0.32719 | 0.0 | 7.44 Comm | 0.11923 | 0.11923 | 0.11923 | 0.0 | 2.71 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.01 Other | | 0.2223 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27878 ave 27878 max 27878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27878 Ave neighs/atom = 240.328 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 : 1386519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386519 -233.45977 -233.45977 -69.408454 144.065 -68.821995 -283.46837 -233.45977 0 1386600 -233.462 -233.462 0.098641431 -3.6769779 2.575563 1.3973392 -233.462 0 1386700 -233.46205 -233.46205 0.065958305 0.012617253 -0.17986901 0.36512667 -233.46205 0 1386800 -233.46205 -233.46205 -0.37483415 0.080254474 -1.3166764 0.11191946 -233.46205 0 1386900 -233.46205 -233.46205 0.06657251 0.010672217 0.49437407 -0.30532876 -233.46205 0 1387000 -233.46205 -233.46205 0.0037870591 0.0015552965 0.0035161192 0.0062897616 -233.46205 0 1387100 -233.46205 -233.46205 0.00065653848 0.0016210965 0.00043521958 -8.6700674e-05 -233.46205 0 1387200 -233.46205 -233.46205 0.0022017883 0.003854632 0.0014079065 0.0013428265 -233.46205 0 1387300 -233.46205 -233.46205 8.0410669e-10 1.4237636e-08 -1.5089743e-08 3.2644271e-09 -233.46205 0 1387400 -233.46205 -233.46205 2.9448338e-09 3.4189608e-09 6.8053275e-10 4.7350079e-09 -233.46205 0 1387428 -233.46205 -233.46205 3.3989727e-09 4.2434003e-09 6.5075218e-09 -5.5400392e-10 -233.46205 0 Loop time of 12.9235 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.459772132 -233.462051568 -233.462051568 Force two-norm initial, final = 0.725958 2.41151e-11 Force max component initial, final = 0.619286 1.42157e-11 Final line search alpha, max atom move = 1 1.42157e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.081 | 11.081 | 11.081 | 0.0 | 85.74 Neigh | 0.7647 | 0.7647 | 0.7647 | 0.0 | 5.92 Comm | 0.341 | 0.341 | 0.341 | 0.0 | 2.64 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.058819 | 0.058819 | 0.058819 | 0.0 | 0.46 Other | | 0.6776 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27862 ave 27862 max 27862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27862 Ave neighs/atom = 240.19 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 : 1387428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387428 -233.53428 -233.53428 -76.583586 149.51464 -76.073099 -303.19229 -233.53428 0 1387500 -233.53676 -233.53676 2.6741936 2.7385047 1.0711322 4.212944 -233.53676 0 1387600 -233.53681 -233.53681 -0.33484586 -0.18302743 -1.6486322 0.82712208 -233.53681 0 1387700 -233.53681 -233.53681 0.82772321 -0.018575922 1.0919353 1.4098103 -233.53681 0 1387800 -233.53681 -233.53681 -0.1237395 0.21248436 -0.24276688 -0.34093599 -233.53681 0 1387900 -233.53681 -233.53681 -0.20771711 -0.51316148 -0.2077924 0.097802552 -233.53681 0 1388000 -233.53681 -233.53681 0.006483389 -0.012828062 -0.00020261646 0.032480846 -233.53681 0 1388100 -233.53681 -233.53681 0.083647007 0.057403761 0.062761328 0.13077593 -233.53681 0 1388189 -233.53681 -233.53681 -3.5346789e-05 0.00031443105 -0.0014756195 0.0010551481 -233.53681 0 Loop time of 10.7697 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.534279729 -233.536811562 -233.536811562 Force two-norm initial, final = 0.772292 1.70374e-05 Force max component initial, final = 0.662243 3.22286e-06 Final line search alpha, max atom move = 1 3.22286e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2946 | 9.2946 | 9.2946 | 0.0 | 86.30 Neigh | 0.63866 | 0.63866 | 0.63866 | 0.0 | 5.93 Comm | 0.17999 | 0.17999 | 0.17999 | 0.0 | 1.67 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0015185 | 0.0015185 | 0.0015185 | 0.0 | 0.01 Other | | 0.6546 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27701 ave 27701 max 27701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27701 Ave neighs/atom = 238.802 Neighbor list builds = 114 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 : 1388189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388189 -233.60561 -233.60561 -69.710635 152.04154 -80.246521 -280.92692 -233.60561 0 1388200 -233.60741 -233.60741 33.495264 19.554393 3.7070144 77.224384 -233.60741 0 1388300 -233.60788 -233.60788 -1.3641441 1.5417312 2.4685207 -8.1026843 -233.60788 0 1388400 -233.60789 -233.60789 0.060063265 0.075062288 0.10123255 0.0038949564 -233.60789 0 1388500 -233.60789 -233.60789 -0.091571522 -0.15419591 -0.026089386 -0.094429265 -233.60789 0 1388600 -233.60789 -233.60789 1.0672364e-05 0.00042334272 0.00043037029 -0.00082169591 -233.60789 0 1388700 -233.60789 -233.60789 1.0883317e-05 8.199386e-05 -3.4025242e-05 -1.5318667e-05 -233.60789 0 1388800 -233.60789 -233.60789 1.0265612e-07 -5.882857e-07 1.1794929e-06 -2.8323884e-07 -233.60789 0 1388851 -233.60789 -233.60789 -2.6912821e-09 -3.276632e-09 -2.9645271e-09 -1.8326874e-09 -233.60789 0 Loop time of 9.31684 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 = -233.605610299 -233.607890906 -233.607890906 Force two-norm initial, final = 0.733904 1.36318e-11 Force max component initial, final = 0.613478 7.15201e-12 Final line search alpha, max atom move = 1 7.15201e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0672 | 8.0672 | 8.0672 | 0.0 | 86.59 Neigh | 0.44128 | 0.44128 | 0.44128 | 0.0 | 4.74 Comm | 0.35227 | 0.35227 | 0.35227 | 0.0 | 3.78 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 0.01 Other | | 0.4545 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388851 -233.66605 -233.66605 -55.681114 144.02819 -80.949663 -230.12186 -233.66605 0 1388900 -233.66758 -233.66758 -4.5498119 -12.540992 -4.9585747 3.8501306 -233.66758 0 1389000 -233.66767 -233.66767 0.098017906 0.092393973 0.19289618 0.0087635646 -233.66767 0 1389100 -233.66768 -233.66768 -0.30002397 -0.09012613 -0.53368217 -0.2762636 -233.66768 0 1389200 -233.66768 -233.66768 -0.046902351 0.087332534 -0.184165 -0.043874585 -233.66768 0 1389300 -233.66768 -233.66768 0.077044849 0.050511744 0.098422717 0.082200087 -233.66768 0 1389400 -233.66768 -233.66768 0.050110254 0.020896969 0.16054688 -0.031113083 -233.66768 0 1389500 -233.66768 -233.66768 0.10237029 0.16126078 0.038255845 0.10759425 -233.66768 0 1389600 -233.66768 -233.66768 -0.0006461134 -0.002361662 -0.0022620313 0.0026853532 -233.66768 0 1389691 -233.66768 -233.66768 -0.0040355114 -0.0025462554 0.0044349801 -0.013995259 -233.66768 0 Loop time of 11.6339 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.666049186 -233.667675638 -233.667675638 Force two-norm initial, final = 0.630702 3.28851e-05 Force max component initial, final = 0.502435 3.05599e-05 Final line search alpha, max atom move = 1 3.05599e-05 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.238 | 10.238 | 10.238 | 0.0 | 88.00 Neigh | 0.42691 | 0.42691 | 0.42691 | 0.0 | 3.67 Comm | 0.27634 | 0.27634 | 0.27634 | 0.0 | 2.38 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.022141 | 0.022141 | 0.022141 | 0.0 | 0.19 Other | | 0.6706 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27679 ave 27679 max 27679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27679 Ave neighs/atom = 238.612 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389691 -233.70742 -233.70742 -39.336443 119.74656 -77.093253 -160.66264 -233.70742 0 1389700 -233.70797 -233.70797 22.492083 46.689904 -5.6378994 26.424243 -233.70797 0 1389800 -233.70822 -233.70822 2.3984214 1.9556281 4.321014 0.91862209 -233.70822 0 1389900 -233.70823 -233.70823 -2.6435297 -5.45815 0.82485465 -3.2972936 -233.70823 0 1390000 -233.70823 -233.70823 -0.21857701 -0.083216904 -0.10759928 -0.46491484 -233.70823 0 1390100 -233.70823 -233.70823 -0.0043505244 0.015606626 -0.0087464656 -0.019911733 -233.70823 0 1390200 -233.70823 -233.70823 0.0015254373 -0.00024351292 0.0099053983 -0.0050855737 -233.70823 0 1390257 -233.70823 -233.70823 -0.00088852631 -0.00013748625 -0.0015430949 -0.00098499777 -233.70823 0 Loop time of 8.06089 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.707423879 -233.708229018 -233.708229018 Force two-norm initial, final = 0.476438 5.51543e-06 Force max component initial, final = 0.350729 3.36878e-06 Final line search alpha, max atom move = 1 3.36878e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6893 | 6.6893 | 6.6893 | 0.0 | 82.98 Neigh | 0.51209 | 0.51209 | 0.51209 | 0.0 | 6.35 Comm | 0.21302 | 0.21302 | 0.21302 | 0.0 | 2.64 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.01 Other | | 0.6451 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27691 ave 27691 max 27691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27691 Ave neighs/atom = 238.716 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 : 1390257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390257 -233.72245 -233.72245 -11.058057 87.991652 -68.189595 -52.976229 -233.72245 0 1390300 -233.72259 -233.72259 -0.046197507 1.5956412 -1.7071719 -0.027061867 -233.72259 0 1390400 -233.72259 -233.72259 -0.03126813 -0.69722077 0.68704737 -0.083630985 -233.72259 0 1390500 -233.7226 -233.7226 0.73428819 1.3243536 0.1769108 0.70160023 -233.7226 0 1390600 -233.7226 -233.7226 0.051294981 -0.036256844 0.12784937 0.062292422 -233.7226 0 1390700 -233.7226 -233.7226 0.026889297 -0.00098706617 0.043210026 0.038444932 -233.7226 0 1390800 -233.7226 -233.7226 0.00067348033 0.00040879455 -0.0007432053 0.0023548517 -233.7226 0 1390900 -233.7226 -233.7226 -5.2144372e-06 0.0014945641 -0.00076018776 -0.00075001969 -233.7226 0 1391000 -233.7226 -233.7226 1.3581952e-06 -2.3987871e-05 -2.2915553e-05 5.097801e-05 -233.7226 0 1391100 -233.7226 -233.7226 -5.499991e-08 -5.282859e-09 -7.1441635e-08 -8.8275236e-08 -233.7226 0 1391108 -233.7226 -233.7226 -5.0173432e-09 -1.0498976e-09 -7.6294659e-09 -6.3726661e-09 -233.7226 0 Loop time of 11.5723 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.722451481 -233.722595928 -233.722595928 Force two-norm initial, final = 0.271351 2.87909e-11 Force max component initial, final = 0.192067 1.66552e-11 Final line search alpha, max atom move = 1 1.66552e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.07 | 10.07 | 10.07 | 0.0 | 87.02 Neigh | 0.21028 | 0.21028 | 0.21028 | 0.0 | 1.82 Comm | 0.37144 | 0.37144 | 0.37144 | 0.0 | 3.21 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.0016968 | 0.0016968 | 0.0016968 | 0.0 | 0.01 Other | | 0.9187 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27716 ave 27716 max 27716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27716 Ave neighs/atom = 238.931 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 : 1391108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391108 -233.70662 -233.70662 16.378459 43.033946 -55.164195 61.265626 -233.70662 0 1391200 -233.70677 -233.70677 0.21601603 -0.5417683 0.82824935 0.36156705 -233.70677 0 1391300 -233.70677 -233.70677 -0.26369057 0.16377448 -0.58114416 -0.37370204 -233.70677 0 1391400 -233.70677 -233.70677 -0.11788963 -0.40138013 0.049720663 -0.0020094347 -233.70677 0 1391500 -233.70677 -233.70677 -0.00018240979 0.00080796871 0.00037291964 -0.0017281177 -233.70677 0 1391526 -233.70677 -233.70677 -0.024308088 -0.018817965 -0.025230951 -0.028875347 -233.70677 0 Loop time of 5.71905 on 1 procs for 418 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.706620417 -233.706767777 -233.706767777 Force two-norm initial, final = 0.206405 9.3533e-05 Force max component initial, final = 0.133726 6.30253e-05 Final line search alpha, max atom move = 1 6.30253e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0792 | 5.0792 | 5.0792 | 0.0 | 88.81 Neigh | 0.15559 | 0.15559 | 0.15559 | 0.0 | 2.72 Comm | 0.062002 | 0.062002 | 0.062002 | 0.0 | 1.08 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.02 Other | | 0.4212 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27707 ave 27707 max 27707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27707 Ave neighs/atom = 238.853 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 : 1391526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391526 -233.65981 -233.65981 42.803811 -6.3444612 -42.920033 177.67593 -233.65981 0 1391600 -233.66073 -233.66073 -5.5203799 -5.6099096 -6.9473991 -4.0038311 -233.66073 0 1391700 -233.66076 -233.66076 0.25762735 0.33596635 0.28193887 0.15497683 -233.66076 0 1391800 -233.66076 -233.66076 -0.21522183 -0.52243345 0.08916597 -0.21239799 -233.66076 0 1391900 -233.66076 -233.66076 -0.055718083 -0.25353076 0.00097046587 0.085406042 -233.66076 0 1392000 -233.66076 -233.66076 -0.016251381 -0.0094211535 0.006865913 -0.046198902 -233.66076 0 1392100 -233.66076 -233.66076 -0.031829598 0.010056039 -0.055972312 -0.049572519 -233.66076 0 1392200 -233.66076 -233.66076 -0.022681409 -0.053411005 0.01647253 -0.031105751 -233.66076 0 1392300 -233.66076 -233.66076 -0.0035434348 -0.0042429655 -0.00289357 -0.003493769 -233.66076 0 1392400 -233.66076 -233.66076 -7.5396312e-05 4.9457048e-05 -0.00022191418 -5.3731799e-05 -233.66076 0 1392500 -233.66076 -233.66076 -2.3493859e-07 -5.3411965e-07 3.3629751e-07 -5.0699362e-07 -233.66076 0 1392583 -233.66076 -233.66076 2.9317239e-10 9.2705212e-10 1.3866156e-09 -1.4341505e-09 -233.66076 0 Loop time of 14.5482 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.659813028 -233.660764522 -233.660764522 Force two-norm initial, final = 0.411239 1.3641e-11 Force max component initial, final = 0.387834 3.13021e-12 Final line search alpha, max atom move = 1 3.13021e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.599 | 12.599 | 12.599 | 0.0 | 86.60 Neigh | 0.59591 | 0.59591 | 0.59591 | 0.0 | 4.10 Comm | 0.43467 | 0.43467 | 0.43467 | 0.0 | 2.99 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.022421 | 0.022421 | 0.022421 | 0.0 | 0.15 Other | | 0.8957 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27688 ave 27688 max 27688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27688 Ave neighs/atom = 238.69 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 : 1392583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392583 -233.58653 -233.58653 70.086235 -51.460549 -27.402865 289.12212 -233.58653 0 1392600 -233.58847 -233.58847 -5.711444 -7.8080782 -8.7781569 -0.54809705 -233.58847 0 1392700 -233.58883 -233.58883 -5.1129149 -18.619987 0.75824751 2.5229953 -233.58883 0 1392800 -233.58885 -233.58885 2.2091199 2.4462267 5.7849493 -1.6038162 -233.58885 0 1392900 -233.58886 -233.58886 -0.16014751 0.39973807 -0.67656173 -0.20361888 -233.58886 0 1393000 -233.58886 -233.58886 -0.028129339 0.15875009 0.074929218 -0.31806733 -233.58886 0 1393100 -233.58886 -233.58886 -0.11249914 -0.026194787 -0.13309013 -0.1782125 -233.58886 0 1393200 -233.58886 -233.58886 -0.012385641 -0.0027276038 -0.043791183 0.0093618632 -233.58886 0 1393300 -233.58886 -233.58886 0.00043498702 0.00054049564 8.0573925e-05 0.00068389149 -233.58886 0 1393400 -233.58886 -233.58886 3.7169436e-06 -5.1430198e-06 -5.8603175e-06 2.2154168e-05 -233.58886 0 1393500 -233.58886 -233.58886 -4.7268369e-08 2.6995028e-07 -3.7407212e-07 -3.7683263e-08 -233.58886 0 1393600 -233.58886 -233.58886 -9.0981517e-10 -1.0116911e-08 -2.2494554e-10 7.6124111e-09 -233.58886 0 Loop time of 14.3339 on 1 procs for 1017 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.586527821 -233.588856197 -233.588856197 Force two-norm initial, final = 0.662508 3.16016e-11 Force max component initial, final = 0.631173 2.20928e-11 Final line search alpha, max atom move = 1 2.20928e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.177 | 12.177 | 12.177 | 0.0 | 84.95 Neigh | 0.72505 | 0.72505 | 0.72505 | 0.0 | 5.06 Comm | 0.35102 | 0.35102 | 0.35102 | 0.0 | 2.45 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Modify | 0.022426 | 0.022426 | 0.022426 | 0.0 | 0.16 Other | | 1.058 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27676 ave 27676 max 27676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27676 Ave neighs/atom = 238.586 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 : 1393600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393600 -233.49432 -233.49432 91.680096 -91.443809 -13.071517 379.55561 -233.49432 0 1393700 -233.4981 -233.4981 0.27677241 3.8439854 -0.4277343 -2.5859338 -233.4981 0 1393800 -233.49812 -233.49812 -0.082440328 0.29635141 -0.72149721 0.17782482 -233.49812 0 1393900 -233.49812 -233.49812 0.0065075468 -0.10460879 0.16684068 -0.042709251 -233.49812 0 1394000 -233.49812 -233.49812 0.0019053787 -0.0010017323 0.0037736067 0.0029442619 -233.49812 0 1394100 -233.49812 -233.49812 0.00065571996 -0.0042795649 0.0023493063 0.0038974185 -233.49812 0 1394120 -233.49812 -233.49812 0.00047519039 0.0011651904 -0.00029092983 0.00055131058 -233.49812 0 Loop time of 7.57823 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.494316583 -233.498124387 -233.498124387 Force two-norm initial, final = 0.876017 3.24031e-06 Force max component initial, final = 0.828744 2.54528e-06 Final line search alpha, max atom move = 1 2.54528e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3082 | 6.3082 | 6.3082 | 0.0 | 83.24 Neigh | 0.58286 | 0.58286 | 0.58286 | 0.0 | 7.69 Comm | 0.24884 | 0.24884 | 0.24884 | 0.0 | 3.28 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.01 Other | | 0.437 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 116 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 : 1394120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394120 -233.39176 -233.39176 101.89028 -119.57947 -2.9684542 428.21876 -233.39176 0 1394200 -233.39647 -233.39647 -5.9682296 -3.5702092 -7.7139233 -6.6205564 -233.39647 0 1394300 -233.39656 -233.39656 0.27983644 1.1669712 -0.80049721 0.47303529 -233.39656 0 1394400 -233.39656 -233.39656 0.36116531 0.24606278 0.65774258 0.17969058 -233.39656 0 1394500 -233.39656 -233.39656 -0.31790575 -0.41528109 0.08714291 -0.62557907 -233.39656 0 1394600 -233.39656 -233.39656 0.00068242753 0.016873279 -0.00031572314 -0.014510273 -233.39656 0 1394700 -233.39656 -233.39656 0.00090716354 0.0029042703 0.0037904344 -0.003973214 -233.39656 0 1394798 -233.39656 -233.39656 0.00014549163 5.7253225e-05 9.1988249e-05 0.00028723343 -233.39656 0 Loop time of 9.71983 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 = -233.39175788 -233.39656347 -233.39656347 Force two-norm initial, final = 0.996901 1.23596e-06 Force max component initial, final = 0.935226 6.27217e-07 Final line search alpha, max atom move = 1 6.27217e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1262 | 8.1262 | 8.1262 | 0.0 | 83.60 Neigh | 0.52177 | 0.52177 | 0.52177 | 0.0 | 5.37 Comm | 0.24082 | 0.24082 | 0.24082 | 0.0 | 2.48 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.01766 | 0.01766 | 0.01766 | 0.0 | 0.18 Other | | 0.8132 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 112 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 : 1394798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394798 -233.28686 -233.28686 108.09794 -129.09461 2.5592281 450.82921 -233.28686 0 1394800 -233.28722 -233.28722 37.724797 70.992752 62.184335 -20.002696 -233.28722 0 1394900 -233.29198 -233.29198 -0.13344145 -0.3985748 -3.9191896 3.9174401 -233.29198 0 1395000 -233.29201 -233.29201 -0.10651885 0.18431532 -0.14374584 -0.36012602 -233.29201 0 1395100 -233.29201 -233.29201 0.29086035 0.40146597 0.4539145 0.017200579 -233.29201 0 1395200 -233.29201 -233.29201 0.07500263 0.074157452 0.11504295 0.035807492 -233.29201 0 1395300 -233.29201 -233.29201 -0.0028585726 -0.0092162709 -0.010759923 0.011400476 -233.29201 0 1395400 -233.29201 -233.29201 -0.0073557888 -0.0011235895 -0.015337475 -0.0056063016 -233.29201 0 1395500 -233.29201 -233.29201 0.00082274613 -5.5379031e-05 0.001678728 0.00084488939 -233.29201 0 1395600 -233.29201 -233.29201 1.4601516e-05 8.8008996e-06 1.7825223e-05 1.7178425e-05 -233.29201 0 1395680 -233.29201 -233.29201 1.7087142e-08 -1.0549132e-08 1.8183187e-07 -1.2002131e-07 -233.29201 0 Loop time of 12.387 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.286857478 -233.292010608 -233.292010608 Force two-norm initial, final = 1.05098 4.79524e-10 Force max component initial, final = 0.984895 3.97326e-10 Final line search alpha, max atom move = 1 3.97326e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.67 | 10.67 | 10.67 | 0.0 | 86.14 Neigh | 0.62569 | 0.62569 | 0.62569 | 0.0 | 5.05 Comm | 0.23967 | 0.23967 | 0.23967 | 0.0 | 1.93 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.0017526 | 0.0017526 | 0.0017526 | 0.0 | 0.01 Other | | 0.8497 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 Neighbor list builds = 113 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 : 1395680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395680 -233.33797 -233.33797 -46.274684 -1.8569147 52.937639 -189.90477 -233.33797 0 1395700 -233.33885 -233.33885 -9.0885817 -5.0662999 -2.7468766 -19.452569 -233.33885 0 1395800 -233.33894 -233.33894 -3.2650498 -4.7191158 -5.9046274 0.82859373 -233.33894 0 1395900 -233.33895 -233.33895 0.015473356 -0.34678715 0.64547147 -0.25226425 -233.33895 0 1396000 -233.33895 -233.33895 -0.22576251 -0.3842853 0.65157258 -0.94457481 -233.33895 0 1396100 -233.33895 -233.33895 -0.26036873 0.48410851 -0.89331193 -0.37190276 -233.33895 0 1396200 -233.33895 -233.33895 0.0032780698 0.0038249868 0.0020304798 0.0039787427 -233.33895 0 1396300 -233.33895 -233.33895 -0.0019505851 -0.0014767994 -0.00098309136 -0.0033918645 -233.33895 0 1396400 -233.33895 -233.33895 0.0009990724 0.0010857367 0.00082727577 0.0010842047 -233.33895 0 1396500 -233.33895 -233.33895 -1.5023455e-08 -9.267065e-08 -8.8414876e-08 1.3601516e-07 -233.33895 0 1396521 -233.33895 -233.33895 -4.3479877e-09 -4.1997676e-09 7.9050694e-11 -8.9232462e-09 -233.33895 0 Loop time of 11.9951 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.337967516 -233.338954944 -233.338954944 Force two-norm initial, final = 0.441959 2.81837e-11 Force max component initial, final = 0.415002 1.95012e-11 Final line search alpha, max atom move = 1 1.95012e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.146 | 10.146 | 10.146 | 0.0 | 84.58 Neigh | 0.66737 | 0.66737 | 0.66737 | 0.0 | 5.56 Comm | 0.38592 | 0.38592 | 0.38592 | 0.0 | 3.22 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0017061 | 0.0017061 | 0.0017061 | 0.0 | 0.01 Other | | 0.7938 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 Neighbor list builds = 137 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 : 1396521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396521 -233.23737 -233.23737 102.89878 -140.03647 25.861258 422.87155 -233.23737 0 1396600 -233.24182 -233.24182 -0.053477694 1.2810967 -3.4324678 1.990938 -233.24182 0 1396700 -233.24186 -233.24186 -0.75911155 -1.1687015 -0.87379086 -0.23484231 -233.24186 0 1396800 -233.24186 -233.24186 0.39450259 -0.21445494 -0.93426993 2.3322326 -233.24186 0 1396900 -233.24186 -233.24186 0.1861738 0.26701683 0.098642414 0.19286215 -233.24186 0 1397000 -233.24186 -233.24186 3.7006428e-06 -0.00030609079 1.3064495e-05 0.00030412822 -233.24186 0 1397072 -233.24186 -233.24186 2.2066441e-06 1.3537058e-05 -3.3984961e-05 2.7067836e-05 -233.24186 0 Loop time of 8.15414 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.237373347 -233.241862884 -233.241862884 Force two-norm initial, final = 0.999127 1.58916e-07 Force max component initial, final = 0.923978 7.4272e-08 Final line search alpha, max atom move = 1 7.4272e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7023 | 6.7023 | 6.7023 | 0.0 | 82.19 Neigh | 0.83258 | 0.83258 | 0.83258 | 0.0 | 10.21 Comm | 0.31796 | 0.31796 | 0.31796 | 0.0 | 3.90 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.01 Other | | 0.3 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27633 ave 27633 max 27633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27633 Ave neighs/atom = 238.216 Neighbor list builds = 139 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 : 1397072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397072 -233.14775 -233.14775 93.682196 -137.19996 23.161419 395.08513 -233.14775 0 1397100 -233.15126 -233.15126 7.0820654 8.5730009 7.2751604 5.3980347 -233.15126 0 1397200 -233.1516 -233.1516 -2.2005722 0.1443808 -4.219933 -2.5261645 -233.1516 0 1397300 -233.15161 -233.15161 0.30294447 -0.12320781 0.37708526 0.65495596 -233.15161 0 1397400 -233.15161 -233.15161 0.17129542 0.022454911 0.11343847 0.37799288 -233.15161 0 1397500 -233.15161 -233.15161 0.099032674 0.094766908 0.17691113 0.025419984 -233.15161 0 1397600 -233.15161 -233.15161 -0.00013103202 -1.165049e-05 -0.0022525018 0.0018710563 -233.15161 0 1397697 -233.15161 -233.15161 -4.0560289e-06 -4.4418904e-06 -2.3870089e-07 -7.4874954e-06 -233.15161 0 Loop time of 8.91903 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.14775084 -233.151612905 -233.151612905 Force two-norm initial, final = 0.937753 3.31153e-08 Force max component initial, final = 0.863521 1.63634e-08 Final line search alpha, max atom move = 1 1.63634e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6993 | 7.6993 | 7.6993 | 0.0 | 86.32 Neigh | 0.34671 | 0.34671 | 0.34671 | 0.0 | 3.89 Comm | 0.24564 | 0.24564 | 0.24564 | 0.0 | 2.75 Output | 0.020678 | 0.020678 | 0.020678 | 0.0 | 0.23 Modify | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 0.01 Other | | 0.6054 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27767 ave 27767 max 27767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27767 Ave neighs/atom = 239.371 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397697 -233.06904 -233.06904 83.452533 -123.14409 21.788847 351.71284 -233.06904 0 1397700 -233.0695 -233.0695 9.1630763 37.815831 -239.19162 228.86502 -233.0695 0 1397800 -233.07204 -233.07204 2.1877324 2.76835 -1.6223129 5.4171601 -233.07204 0 1397900 -233.07205 -233.07205 0.23309278 0.82900164 -0.32195766 0.19223436 -233.07205 0 1398000 -233.07205 -233.07205 0.90580951 0.37506698 0.82689201 1.5154696 -233.07205 0 1398100 -233.07205 -233.07205 0.067020172 -0.49342219 0.87309197 -0.17860926 -233.07205 0 1398200 -233.07205 -233.07205 0.0014812567 -0.001061353 0.00054797431 0.0049571489 -233.07205 0 1398300 -233.07205 -233.07205 -0.00022249117 -0.0001285397 4.8965319e-05 -0.00058789912 -233.07205 0 1398400 -233.07205 -233.07205 -1.259357e-05 -4.0749175e-05 3.529612e-05 -3.2327655e-05 -233.07205 0 1398500 -233.07205 -233.07205 -2.8868852e-08 -2.7432463e-08 -3.4692333e-08 -2.448176e-08 -233.07205 0 1398512 -233.07205 -233.07205 -1.0989561e-07 -1.05455e-07 -1.1974349e-07 -1.0448833e-07 -233.07205 0 Loop time of 11.2721 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.069041899 -233.072053648 -233.072053648 Force two-norm initial, final = 0.835499 4.1775e-10 Force max component initial, final = 0.768939 2.61837e-10 Final line search alpha, max atom move = 1 2.61837e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.061 | 10.061 | 10.061 | 0.0 | 89.26 Neigh | 0.39507 | 0.39507 | 0.39507 | 0.0 | 3.50 Comm | 0.22068 | 0.22068 | 0.22068 | 0.0 | 1.96 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.0016716 | 0.0016716 | 0.0016716 | 0.0 | 0.01 Other | | 0.5933 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27753 ave 27753 max 27753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27753 Ave neighs/atom = 239.25 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398512 -233.00384 -233.00384 72.441772 -100.5918 20.461657 297.45546 -233.00384 0 1398600 -233.00593 -233.00593 0.034149806 -1.0206158 2.4147909 -1.2917257 -233.00593 0 1398700 -233.00595 -233.00595 -2.7251284 -0.25360178 -3.4334866 -4.4882967 -233.00595 0 1398800 -233.00595 -233.00595 0.074606127 -0.29330709 0.16389627 0.3532292 -233.00595 0 1398900 -233.00595 -233.00595 0.0074308554 0.016293304 0.0061365783 -0.00013731618 -233.00595 0 1399000 -233.00595 -233.00595 0.0013300455 -0.0013680789 0.0043100843 0.001048131 -233.00595 0 1399100 -233.00595 -233.00595 2.447194e-05 4.9763735e-05 7.0089079e-07 2.2951196e-05 -233.00595 0 1399200 -233.00595 -233.00595 1.8169514e-07 4.3450551e-07 2.6940321e-07 -1.5882331e-07 -233.00595 0 1399225 -233.00595 -233.00595 2.5942881e-07 -3.6920227e-08 2.2036922e-07 5.9483743e-07 -233.00595 0 Loop time of 10.046 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 = -233.003843713 -233.005954071 -233.005954071 Force two-norm initial, final = 0.7041 1.55209e-09 Force max component initial, final = 0.650482 1.30073e-09 Final line search alpha, max atom move = 1 1.30073e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6368 | 8.6368 | 8.6368 | 0.0 | 85.97 Neigh | 0.45033 | 0.45033 | 0.45033 | 0.0 | 4.48 Comm | 0.2779 | 0.2779 | 0.2779 | 0.0 | 2.77 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0015032 | 0.0015032 | 0.0015032 | 0.0 | 0.01 Other | | 0.6792 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27746 ave 27746 max 27746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27746 Ave neighs/atom = 239.19 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399225 -232.95378 -232.95378 57.576097 -76.23584 16.060343 232.90379 -232.95378 0 1399300 -232.95504 -232.95504 -10.529468 -11.199538 -0.0030288764 -20.385838 -232.95504 0 1399400 -232.95505 -232.95505 -0.71521751 -1.1637606 0.26292595 -1.2448179 -232.95505 0 1399500 -232.95505 -232.95505 -0.96480651 -1.2024234 -0.76300918 -0.92898698 -232.95505 0 1399600 -232.95506 -232.95506 -0.00015880435 -0.090567153 0.058654332 0.031436408 -232.95506 0 1399700 -232.95506 -232.95506 0.073534145 0.092798312 0.12538028 0.0024238419 -232.95506 0 1399800 -232.95506 -232.95506 -0.027289847 -0.03758798 -0.023348809 -0.020932752 -232.95506 0 1399900 -232.95506 -232.95506 -0.0009474191 -0.00080317264 -0.00095587692 -0.0010832077 -232.95506 0 1400000 -232.95506 -232.95506 4.2826436e-05 3.8334645e-05 4.1283242e-05 4.8861421e-05 -232.95506 0 1400100 -232.95506 -232.95506 -1.2883805e-08 6.3130907e-09 -3.5680575e-08 -9.283931e-09 -232.95506 0 1400169 -232.95506 -232.95506 4.5608399e-10 -2.1251404e-09 1.4281766e-10 3.3505747e-09 -232.95506 0 Loop time of 13.0059 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.953782626 -232.955056027 -232.955056027 Force two-norm initial, final = 0.549304 8.97691e-12 Force max component initial, final = 0.509431 7.32843e-12 Final line search alpha, max atom move = 1 7.32843e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.713 | 11.713 | 11.713 | 0.0 | 90.06 Neigh | 0.31422 | 0.31422 | 0.31422 | 0.0 | 2.42 Comm | 0.17463 | 0.17463 | 0.17463 | 0.0 | 1.34 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0019116 | 0.0019116 | 0.0019116 | 0.0 | 0.01 Other | | 0.8015 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27742 ave 27742 max 27742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27742 Ave neighs/atom = 239.155 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400169 -232.91988 -232.91988 39.610232 -53.986599 13.76307 159.05422 -232.91988 0 1400200 -232.92042 -232.92042 -2.5698151 -6.7704907 -6.6224533 5.6834987 -232.92042 0 1400300 -232.92048 -232.92048 3.668846 1.9702533 4.243397 4.7928876 -232.92048 0 1400400 -232.92048 -232.92048 0.71553039 0.79972428 1.3083557 0.038511153 -232.92048 0 1400500 -232.92048 -232.92048 -0.22054947 -0.50642205 -0.03357258 -0.12165377 -232.92048 0 1400600 -232.92048 -232.92048 0.005342504 -0.022918321 0.029972869 0.0089729635 -232.92048 0 1400700 -232.92048 -232.92048 0.0040412189 0.0098317183 0.010203748 -0.00791181 -232.92048 0 1400800 -232.92048 -232.92048 -0.0031214252 0.00045320579 -0.0067195957 -0.0030978857 -232.92048 0 1400900 -232.92048 -232.92048 4.433542e-06 7.481236e-06 0.00023605515 -0.00023023576 -232.92048 0 1401000 -232.92048 -232.92048 -2.5712067e-09 -7.9210671e-09 -7.6264343e-09 7.8338814e-09 -232.92048 0 1401100 -232.92048 -232.92048 -2.7370148e-08 -2.95824e-08 -2.0231114e-08 -3.229693e-08 -232.92048 0 1401200 -232.92048 -232.92048 -5.7821495e-10 3.9310011e-10 -1.2137042e-09 -9.1404076e-10 -232.92048 0 1401300 -232.92048 -232.92048 6.6204432e-10 1.4333324e-09 3.0349527e-10 2.493053e-10 -232.92048 0 1401317 -232.92048 -232.92048 8.7531546e-10 2.0115421e-09 -8.3287177e-10 1.447276e-09 -232.92048 0 Loop time of 15.5518 on 1 procs for 1148 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.919880378 -232.920479938 -232.920479938 Force two-norm initial, final = 0.376889 6.38948e-12 Force max component initial, final = 0.347962 4.40145e-12 Final line search alpha, max atom move = 1 4.40145e-12 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.971 | 13.971 | 13.971 | 0.0 | 89.84 Neigh | 0.1772 | 0.1772 | 0.1772 | 0.0 | 1.14 Comm | 0.42819 | 0.42819 | 0.42819 | 0.0 | 2.75 Output | 0.020798 | 0.020798 | 0.020798 | 0.0 | 0.13 Modify | 0.0023422 | 0.0023422 | 0.0023422 | 0.0 | 0.02 Other | | 0.9518 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27770 ave 27770 max 27770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27770 Ave neighs/atom = 239.397 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 : 1401317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401317 -232.90257 -232.90257 20.293565 -27.404814 5.6915919 82.593918 -232.90257 0 1401400 -232.90273 -232.90273 -0.63140019 -0.88075677 -0.72817546 -0.28526832 -232.90273 0 1401500 -232.90273 -232.90273 0.2419195 -0.10594649 0.24200867 0.5896963 -232.90273 0 1401600 -232.90273 -232.90273 0.099706843 0.23984387 0.048891077 0.010385586 -232.90273 0 1401700 -232.90273 -232.90273 -0.22475377 -0.089107633 -0.23882258 -0.34633111 -232.90273 0 1401800 -232.90273 -232.90273 -0.0035506017 -0.00082855676 -0.0060784473 -0.0037448011 -232.90273 0 1401900 -232.90273 -232.90273 -0.0017920442 -0.0098740373 -0.010239477 0.014737382 -232.90273 0 1401968 -232.90273 -232.90273 -0.0034016429 -0.0022184855 -0.0069295231 -0.0010569201 -232.90273 0 Loop time of 8.85243 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 = -232.902569501 -232.902734975 -232.902734975 Force two-norm initial, final = 0.195102 1.6957e-05 Force max component initial, final = 0.180712 1.51623e-05 Final line search alpha, max atom move = 1 1.51623e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.849 | 7.849 | 7.849 | 0.0 | 88.67 Neigh | 0.099254 | 0.099254 | 0.099254 | 0.0 | 1.12 Comm | 0.19626 | 0.19626 | 0.19626 | 0.0 | 2.22 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.017637 | 0.017637 | 0.017637 | 0.0 | 0.20 Other | | 0.69 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27742 ave 27742 max 27742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27742 Ave neighs/atom = 239.155 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401968 -232.90209 -232.90209 4.2523354 3.3317918 0.71672384 8.7084904 -232.90209 0 1402000 -232.90209 -232.90209 -0.1096011 -0.19931281 -0.078042693 -0.051447808 -232.90209 0 1402100 -232.9021 -232.9021 -0.039555098 0.46948619 -0.57530831 -0.012843167 -232.9021 0 1402200 -232.9021 -232.9021 -0.033430068 0.03589798 -0.0062265229 -0.12996166 -232.9021 0 1402300 -232.9021 -232.9021 -0.024955838 0.052563119 -0.094860863 -0.032569771 -232.9021 0 1402400 -232.9021 -232.9021 1.7899257e-05 0.0012351778 0.0014646451 -0.0026461252 -232.9021 0 1402500 -232.9021 -232.9021 -5.4264296e-06 -6.9956355e-05 -6.3971533e-05 0.0001176486 -232.9021 0 1402600 -232.9021 -232.9021 3.2594256e-06 3.5537449e-06 3.3803063e-06 2.8442255e-06 -232.9021 0 1402635 -232.9021 -232.9021 5.2868825e-08 4.8537143e-08 6.0536262e-08 4.953307e-08 -232.9021 0 Loop time of 8.99576 on 1 procs for 667 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.902085566 -232.902095325 -232.902095325 Force two-norm initial, final = 0.0229017 2.88722e-10 Force max component initial, final = 0.0190551 1.32461e-10 Final line search alpha, max atom move = 1 1.32461e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3236 | 8.3236 | 8.3236 | 0.0 | 92.53 Neigh | 0.031522 | 0.031522 | 0.031522 | 0.0 | 0.35 Comm | 0.14681 | 0.14681 | 0.14681 | 0.0 | 1.63 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.01 Other | | 0.4923 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27743 ave 27743 max 27743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27743 Ave neighs/atom = 239.164 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 : 1402635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402635 -232.91848 -232.91848 -17.645918 26.069727 -5.2712958 -73.736187 -232.91848 0 1402700 -232.91862 -232.91862 -0.61027932 -0.079168212 -0.51253443 -1.2391353 -232.91862 0 1402800 -232.91863 -232.91863 0.19953835 0.24644139 0.15292546 0.19924821 -232.91863 0 1402900 -232.91863 -232.91863 -0.11459544 -0.22524202 -0.22604527 0.10750097 -232.91863 0 1403000 -232.91863 -232.91863 -0.12941507 -0.37661006 0.42168499 -0.43332016 -232.91863 0 1403100 -232.91863 -232.91863 0.0055144994 0.11837771 -0.13226756 0.030433345 -232.91863 0 1403200 -232.91863 -232.91863 0.00014688815 0.00019235785 0.00016248557 8.5821023e-05 -232.91863 0 1403300 -232.91863 -232.91863 4.2471533e-06 -2.584439e-06 5.8295094e-05 -4.2969195e-05 -232.91863 0 1403400 -232.91863 -232.91863 3.1982802e-08 -5.3487685e-08 1.0127186e-07 4.8164231e-08 -232.91863 0 1403414 -232.91863 -232.91863 -3.482892e-09 2.3133494e-08 -3.4453781e-08 8.7161136e-10 -232.91863 0 Loop time of 10.7387 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 = -232.918478355 -232.918629924 -232.918629924 Force two-norm initial, final = 0.175687 9.77478e-11 Force max component initial, final = 0.161344 7.53861e-11 Final line search alpha, max atom move = 1 7.53861e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3545 | 9.3545 | 9.3545 | 0.0 | 87.11 Neigh | 0.33662 | 0.33662 | 0.33662 | 0.0 | 3.13 Comm | 0.34852 | 0.34852 | 0.34852 | 0.0 | 3.25 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.021923 | 0.021923 | 0.021923 | 0.0 | 0.20 Other | | 0.6768 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27765 ave 27765 max 27765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27765 Ave neighs/atom = 239.353 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 : 1403414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403414 -232.95167 -232.95167 -37.451343 50.920254 -13.500146 -149.77414 -232.95167 0 1403500 -232.95222 -232.95222 -3.3947904 -1.0836992 -1.1740706 -7.9266016 -232.95222 0 1403600 -232.95222 -232.95222 0.15486385 0.48090495 0.42009489 -0.43640829 -232.95222 0 1403700 -232.95222 -232.95222 0.022458442 -0.058177933 -0.0092479392 0.1348012 -232.95222 0 1403800 -232.95222 -232.95222 -0.011482838 -0.020968979 -0.0094974169 -0.0039821177 -232.95222 0 1403900 -232.95222 -232.95222 -0.0052928469 -0.0040390938 -0.014471142 0.0026316955 -232.95222 0 1404000 -232.95222 -232.95222 -2.1309366e-05 -0.00010597012 -5.8946082e-06 4.793663e-05 -232.95222 0 1404093 -232.95222 -232.95222 3.2909793e-07 7.35608e-06 -1.2424505e-06 -5.1263358e-06 -232.95222 0 Loop time of 9.36745 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.951669153 -232.952221282 -232.952221282 Force two-norm initial, final = 0.355046 1.99338e-08 Force max component initial, final = 0.327706 1.60922e-08 Final line search alpha, max atom move = 1 1.60922e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.263 | 8.263 | 8.263 | 0.0 | 88.21 Neigh | 0.2831 | 0.2831 | 0.2831 | 0.0 | 3.02 Comm | 0.17918 | 0.17918 | 0.17918 | 0.0 | 1.91 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.001363 | 0.001363 | 0.001363 | 0.0 | 0.01 Other | | 0.6406 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27779 ave 27779 max 27779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27779 Ave neighs/atom = 239.474 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 : 1404093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404093 -233.00107 -233.00107 -53.585062 73.185869 -14.534433 -219.40662 -233.00107 0 1404100 -233.00188 -233.00188 8.9784756 7.714177 11.60289 7.6183595 -233.00188 0 1404200 -233.00226 -233.00226 0.73669062 -3.5513522 3.4094878 2.3519363 -233.00226 0 1404300 -233.00226 -233.00226 0.11114476 0.33279809 0.51694675 -0.51631056 -233.00226 0 1404400 -233.00226 -233.00226 0.15682326 0.48207614 -0.27216487 0.26055851 -233.00226 0 1404500 -233.00226 -233.00226 -0.031460055 -0.034022191 -0.02008922 -0.040268753 -233.00226 0 1404600 -233.00226 -233.00226 -0.00030419971 0.0045634903 0.004198393 -0.0096744824 -233.00226 0 1404613 -233.00226 -233.00226 9.2778462e-05 -0.0012462558 -0.0011869947 0.0027115858 -233.00226 0 Loop time of 7.34677 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.001074084 -233.002260873 -233.002260873 Force two-norm initial, final = 0.518201 7.42539e-06 Force max component initial, final = 0.480002 5.93246e-06 Final line search alpha, max atom move = 1 5.93246e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2721 | 6.2721 | 6.2721 | 0.0 | 85.37 Neigh | 0.43628 | 0.43628 | 0.43628 | 0.0 | 5.94 Comm | 0.19217 | 0.19217 | 0.19217 | 0.0 | 2.62 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.01 Other | | 0.445 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27804 ave 27804 max 27804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27804 Ave neighs/atom = 239.69 Neighbor list builds = 71 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 : 1404613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404613 -233.06551 -233.06551 -66.978401 94.65273 -17.525074 -278.06286 -233.06551 0 1404700 -233.06744 -233.06744 -8.3096409 -2.9810852 -10.598725 -11.349113 -233.06744 0 1404800 -233.06748 -233.06748 0.32687312 0.44371137 -0.13674239 0.67365038 -233.06748 0 1404900 -233.06748 -233.06748 -0.2679125 -0.41836546 0.01765552 -0.40302756 -233.06748 0 1405000 -233.06748 -233.06748 -0.048777594 -0.036374268 -0.079282614 -0.0306759 -233.06748 0 1405100 -233.06748 -233.06748 -0.0015142831 -0.0014711325 0.0022090079 -0.0052807248 -233.06748 0 1405200 -233.06748 -233.06748 -6.2494466e-05 -0.0012926575 0.00046449864 0.00064067542 -233.06748 0 1405300 -233.06748 -233.06748 -7.9451999e-05 -2.1651865e-05 -0.0001776747 -3.9029428e-05 -233.06748 0 1405384 -233.06748 -233.06748 3.5151967e-09 1.0307958e-08 -3.2638608e-09 3.5014927e-09 -233.06748 0 Loop time of 10.9532 on 1 procs for 771 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.065513044 -233.067482325 -233.067482325 Force two-norm initial, final = 0.658306 2.03828e-10 Force max component initial, final = 0.608221 4.09192e-11 Final line search alpha, max atom move = 1 4.09192e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.364 | 9.364 | 9.364 | 0.0 | 85.49 Neigh | 0.6102 | 0.6102 | 0.6102 | 0.0 | 5.57 Comm | 0.31102 | 0.31102 | 0.31102 | 0.0 | 2.84 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0017078 | 0.0017078 | 0.0017078 | 0.0 | 0.02 Other | | 0.666 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27821 ave 27821 max 27821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27821 Ave neighs/atom = 239.836 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405384 -233.14354 -233.14354 -81.077405 113.18246 -19.944446 -336.47023 -233.14354 0 1405400 -233.146 -233.146 -12.619896 3.7772611 -27.414606 -14.222342 -233.146 0 1405500 -233.14638 -233.14638 -4.6891573 -1.8923365 3.4670376 -15.642173 -233.14638 0 1405600 -233.14641 -233.14641 -2.0354362 -3.3910523 -2.2503365 -0.46491991 -233.14641 0 1405700 -233.14642 -233.14642 -0.25315167 0.1322449 0.67762267 -1.5693226 -233.14642 0 1405800 -233.14642 -233.14642 0.25387562 0.26258146 -0.13189976 0.63094517 -233.14642 0 1405900 -233.14642 -233.14642 0.58530329 0.71892058 0.56049476 0.47649452 -233.14642 0 1406000 -233.14642 -233.14642 0.27569703 0.33097269 0.22688296 0.26923544 -233.14642 0 1406100 -233.14642 -233.14642 -0.047000471 -0.079667708 -0.012630509 -0.048703197 -233.14642 0 1406200 -233.14642 -233.14642 -0.00095734674 -0.001064037 -0.00074832932 -0.0010596739 -233.14642 0 1406300 -233.14642 -233.14642 -3.7839711e-05 -0.00024034358 0.00022332262 -9.6498174e-05 -233.14642 0 1406400 -233.14642 -233.14642 -2.7680293e-07 -2.3720582e-07 -2.6180399e-07 -3.3139897e-07 -233.14642 0 1406500 -233.14642 -233.14642 6.7462956e-09 -1.6331085e-09 2.1920611e-08 -4.8615351e-11 -233.14642 0 1406600 -233.14642 -233.14642 -5.1366598e-10 -2.1229662e-09 -3.1064002e-09 3.6883684e-09 -233.14642 0 1406700 -233.14642 -233.14642 -1.0708812e-09 -2.7795203e-12 -2.7831489e-09 -4.2671506e-10 -233.14642 0 1406770 -233.14642 -233.14642 5.7164951e-10 -1.2651312e-10 1.4722856e-09 3.6917603e-10 -233.14642 0 Loop time of 19.6882 on 1 procs for 1386 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.14354208 -233.146417346 -233.146417346 Force two-norm initial, final = 0.79496 3.50464e-12 Force max component initial, final = 0.73582 3.21913e-12 Final line search alpha, max atom move = 1 3.21913e-12 Iterations, force evaluations = 1386 2772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.145 | 17.145 | 17.145 | 0.0 | 87.08 Neigh | 0.90488 | 0.90488 | 0.90488 | 0.0 | 4.60 Comm | 0.4762 | 0.4762 | 0.4762 | 0.0 | 2.42 Output | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.00 Modify | 0.023381 | 0.023381 | 0.023381 | 0.0 | 0.12 Other | | 1.138 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27813 ave 27813 max 27813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27813 Ave neighs/atom = 239.767 Neighbor list builds = 180 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406770 -233.23262 -233.23262 -91.936273 121.4262 -20.298919 -376.9361 -233.23262 0 1406800 -233.23598 -233.23598 -8.4064352 -44.862345 6.8938364 12.749203 -233.23598 0 1406900 -233.23629 -233.23629 1.448544 5.5792633 -1.7960185 0.56238717 -233.23629 0 1407000 -233.23631 -233.23631 0.035363641 0.059839127 0.19584594 -0.14959414 -233.23631 0 1407100 -233.23631 -233.23631 -0.087007262 -0.1391753 -0.060611885 -0.061234604 -233.23631 0 1407200 -233.23631 -233.23631 -0.0018234144 0.0014939792 -0.0052557409 -0.0017084814 -233.23631 0 1407300 -233.23631 -233.23631 -0.0048627953 -0.0011668661 -0.0078450884 -0.0055764314 -233.23631 0 1407400 -233.23631 -233.23631 -0.00017921724 -0.00018343298 -0.00020891506 -0.00014530367 -233.23631 0 1407500 -233.23631 -233.23631 5.3089219e-08 -1.309355e-06 -1.9214244e-06 3.390047e-06 -233.23631 0 1407600 -233.23631 -233.23631 -3.7985146e-09 -4.28019e-09 -5.7083055e-10 -6.5445232e-09 -233.23631 0 1407627 -233.23631 -233.23631 2.3420382e-09 7.006122e-09 1.5063983e-09 -1.4864057e-09 -233.23631 0 Loop time of 12.1492 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.232620893 -233.236307912 -233.236307912 Force two-norm initial, final = 0.88684 1.92672e-11 Force max component initial, final = 0.824102 1.53103e-11 Final line search alpha, max atom move = 1 1.53103e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.454 | 10.454 | 10.454 | 0.0 | 86.05 Neigh | 0.5199 | 0.5199 | 0.5199 | 0.0 | 4.28 Comm | 0.35205 | 0.35205 | 0.35205 | 0.0 | 2.90 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.0017641 | 0.0017641 | 0.0017641 | 0.0 | 0.01 Other | | 0.8211 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 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 : 1407627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407627 -233.3291 -233.3291 -92.745792 129.07127 -16.393855 -390.91479 -233.3291 0 1407700 -233.33319 -233.33319 -1.7018607 -0.169288 -6.1791129 1.2428189 -233.33319 0 1407800 -233.3333 -233.3333 -0.14608477 -0.44716041 -0.7205906 0.7294967 -233.3333 0 1407900 -233.3333 -233.3333 0.8856461 0.4336691 1.918184 0.30508518 -233.3333 0 1408000 -233.3333 -233.3333 0.011600156 -0.012919033 0.031449211 0.016270292 -233.3333 0 1408100 -233.3333 -233.3333 0.0043057821 -0.012260515 0.027708545 -0.0025306836 -233.3333 0 1408200 -233.3333 -233.3333 8.6858031e-05 0.00017178304 -1.8478933e-05 0.00010726999 -233.3333 0 1408300 -233.3333 -233.3333 2.0823726e-07 -3.2080891e-07 -4.219296e-07 1.3674503e-06 -233.3333 0 1408400 -233.3333 -233.3333 -3.8000868e-07 -2.6452959e-07 -4.5309371e-07 -4.2240274e-07 -233.3333 0 1408414 -233.3333 -233.3333 -1.2492078e-08 7.8920789e-09 1.5529266e-08 -6.089758e-08 -233.3333 0 Loop time of 11.1508 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.329098582 -233.3333006 -233.3333006 Force two-norm initial, final = 0.92236 1.45778e-10 Force max component initial, final = 0.854416 1.3312e-10 Final line search alpha, max atom move = 1 1.3312e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.246 | 9.246 | 9.246 | 0.0 | 82.92 Neigh | 0.55698 | 0.55698 | 0.55698 | 0.0 | 5.00 Comm | 0.336 | 0.336 | 0.336 | 0.0 | 3.01 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.017943 | 0.017943 | 0.017943 | 0.0 | 0.16 Other | | 0.9935 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408414 -233.42783 -233.42783 -96.981166 125.9937 -24.055135 -392.88206 -233.42783 0 1408500 -233.43207 -233.43207 1.7161389 17.908384 -5.5930701 -7.1668973 -233.43207 0 1408600 -233.43215 -233.43215 -2.1981166 -3.8157166 -4.3896497 1.6110166 -233.43215 0 1408700 -233.43216 -233.43216 -0.61735937 -0.89979429 1.4063693 -2.3586531 -233.43216 0 1408800 -233.43216 -233.43216 -0.04619025 0.81533156 -0.61855259 -0.33534973 -233.43216 0 1408900 -233.43216 -233.43216 0.62563026 0.42236557 0.6058976 0.84862762 -233.43216 0 1409000 -233.43216 -233.43216 0.045815801 0.07237371 0.049913964 0.015159731 -233.43216 0 1409100 -233.43216 -233.43216 0.0011071863 0.0044183582 0.0036007709 -0.00469757 -233.43216 0 1409200 -233.43216 -233.43216 0.0002111036 0.00015902243 0.00024429727 0.0002299911 -233.43216 0 1409257 -233.43216 -233.43216 -3.1018876e-06 -3.3495347e-06 -3.2007504e-06 -2.7553776e-06 -233.43216 0 Loop time of 12.1271 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 = -233.427829626 -233.432158564 -233.432158564 Force two-norm initial, final = 0.92554 1.19772e-08 Force max component initial, final = 0.858465 7.31503e-09 Final line search alpha, max atom move = 1 7.31503e-09 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.237 | 10.237 | 10.237 | 0.0 | 84.41 Neigh | 0.83458 | 0.83458 | 0.83458 | 0.0 | 6.88 Comm | 0.46364 | 0.46364 | 0.46364 | 0.0 | 3.82 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0017133 | 0.0017133 | 0.0017133 | 0.0 | 0.01 Other | | 0.59 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 142 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 : 1409257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409257 -233.52226 -233.52226 -94.03676 110.50367 -16.870288 -375.74366 -233.52226 0 1409300 -233.5259 -233.5259 -26.947469 -9.9494837 -35.371191 -35.521732 -233.5259 0 1409400 -233.5262 -233.5262 0.34896171 0.93499844 -0.1930625 0.30494918 -233.5262 0 1409500 -233.52621 -233.52621 -0.11254368 -1.3383864 1.3928591 -0.3921037 -233.52621 0 1409600 -233.52621 -233.52621 0.033913603 -0.12982315 0.22472328 0.0068406742 -233.52621 0 1409700 -233.52621 -233.52621 -0.0095993148 0.018467401 -0.15510542 0.10784007 -233.52621 0 1409800 -233.52621 -233.52621 -0.0013594084 -0.014112634 -0.006495571 0.01652998 -233.52621 0 1409900 -233.52621 -233.52621 -0.00010850577 -0.00023812047 -0.00017500598 8.7609126e-05 -233.52621 0 1410000 -233.52621 -233.52621 -7.1392614e-08 2.259332e-07 -3.5710975e-07 -8.3001293e-08 -233.52621 0 1410100 -233.52621 -233.52621 3.7025014e-09 -2.8833056e-08 2.1991963e-08 1.7948597e-08 -233.52621 0 1410166 -233.52621 -233.52621 -7.1137411e-10 1.6418273e-10 -1.5582689e-09 -7.4003618e-10 -233.52621 0 Loop time of 12.87 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 = -233.522258872 -233.526210437 -233.526210437 Force two-norm initial, final = 0.877737 4.4023e-12 Force max component initial, final = 0.820781 3.4033e-12 Final line search alpha, max atom move = 1 3.4033e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.042 | 11.042 | 11.042 | 0.0 | 85.80 Neigh | 0.67372 | 0.67372 | 0.67372 | 0.0 | 5.23 Comm | 0.35613 | 0.35613 | 0.35613 | 0.0 | 2.77 Output | 0.020763 | 0.020763 | 0.020763 | 0.0 | 0.16 Modify | 0.0018516 | 0.0018516 | 0.0018516 | 0.0 | 0.01 Other | | 0.7755 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410166 -233.60461 -233.60461 -78.714025 87.162435 -6.4451547 -316.85936 -233.60461 0 1410200 -233.6073 -233.6073 48.509521 24.686485 45.44142 75.400659 -233.6073 0 1410300 -233.60753 -233.60753 -1.1361591 -0.06324675 -2.6556613 -0.68956932 -233.60753 0 1410400 -233.60754 -233.60754 -0.95372253 -1.2598644 -1.295146 -0.3061572 -233.60754 0 1410500 -233.60754 -233.60754 -0.25180452 -0.019075108 -0.65122169 -0.085116764 -233.60754 0 1410600 -233.60754 -233.60754 0.091698864 0.044712726 0.1145329 0.11585097 -233.60754 0 1410700 -233.60754 -233.60754 0.067839962 0.037861587 0.11373478 0.05192352 -233.60754 0 1410800 -233.60754 -233.60754 0.048846145 0.1835866 -0.00078470634 -0.036263461 -233.60754 0 1410900 -233.60754 -233.60754 0.031471934 0.01606654 -0.017924667 0.096273928 -233.60754 0 1411000 -233.60754 -233.60754 0.00011717347 -0.00028319589 0.00085616298 -0.00022144668 -233.60754 0 1411100 -233.60754 -233.60754 9.3197579e-06 8.7672367e-06 1.1300672e-05 7.8913645e-06 -233.60754 0 1411200 -233.60754 -233.60754 1.8038429e-07 3.3003226e-07 1.8716203e-07 2.3958566e-08 -233.60754 0 1411300 -233.60754 -233.60754 3.1302723e-09 -6.0030879e-10 5.9474368e-09 4.043689e-09 -233.60754 0 1411400 -233.60754 -233.60754 -4.0953871e-10 2.5752973e-10 -1.8843086e-10 -1.297715e-09 -233.60754 0 1411421 -233.60754 -233.60754 -3.2878389e-10 -3.3497931e-09 3.3122756e-10 2.0322139e-09 -233.60754 0 Loop time of 17.5251 on 1 procs for 1255 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.604605615 -233.607537424 -233.607537424 Force two-norm initial, final = 0.736904 1.05582e-11 Force max component initial, final = 0.691967 7.31227e-12 Final line search alpha, max atom move = 1 7.31227e-12 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.123 | 15.123 | 15.123 | 0.0 | 86.29 Neigh | 0.66064 | 0.66064 | 0.66064 | 0.0 | 3.77 Comm | 0.39036 | 0.39036 | 0.39036 | 0.0 | 2.23 Output | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.00 Modify | 0.002593 | 0.002593 | 0.002593 | 0.0 | 0.01 Other | | 1.348 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 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 : 1411421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411421 -233.6666 -233.6666 -58.721484 52.386397 6.0486661 -234.59952 -233.6666 0 1411500 -233.66822 -233.66822 0.98215076 -1.2929926 2.012946 2.2264989 -233.66822 0 1411600 -233.66823 -233.66823 -0.76379981 1.1687725 -2.176782 -1.2833899 -233.66823 0 1411700 -233.66823 -233.66823 0.27985108 0.20496552 0.061429347 0.57315838 -233.66823 0 1411800 -233.66823 -233.66823 -0.013242226 -0.034564634 -0.05850495 0.053342906 -233.66823 0 1411900 -233.66823 -233.66823 -0.024034089 -0.035300813 -0.078979451 0.042177996 -233.66823 0 1412000 -233.66823 -233.66823 0.013350316 0.0084313457 0.02267439 0.008945213 -233.66823 0 1412100 -233.66823 -233.66823 -0.0047237062 0.0044647496 -0.0048475983 -0.01378827 -233.66823 0 1412200 -233.66823 -233.66823 1.6796507e-05 4.0217142e-05 5.1506473e-05 -4.1334093e-05 -233.66823 0 1412300 -233.66823 -233.66823 3.2275257e-07 2.6162416e-07 2.7606256e-07 4.30571e-07 -233.66823 0 1412400 -233.66823 -233.66823 2.9187663e-09 1.7836282e-09 1.1134139e-09 5.8592568e-09 -233.66823 0 1412428 -233.66823 -233.66823 2.1833563e-10 -2.5478582e-10 3.1380192e-10 5.959908e-10 -233.66823 0 Loop time of 13.9436 on 1 procs for 1007 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.666596691 -233.668231598 -233.668231598 Force two-norm initial, final = 0.539758 2.01644e-12 Force max component initial, final = 0.512211 1.30139e-12 Final line search alpha, max atom move = 1 1.30139e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.458 | 12.458 | 12.458 | 0.0 | 89.34 Neigh | 0.37192 | 0.37192 | 0.37192 | 0.0 | 2.67 Comm | 0.21499 | 0.21499 | 0.21499 | 0.0 | 1.54 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.0020535 | 0.0020535 | 0.0020535 | 0.0 | 0.01 Other | | 0.8967 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 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 : 1412428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412428 -233.70126 -233.70126 -33.364369 8.9769479 22.482286 -131.55234 -233.70126 0 1412500 -233.70175 -233.70175 -10.112036 -12.44577 -9.7923494 -8.0979874 -233.70175 0 1412600 -233.70178 -233.70178 -1.7715358 -4.2375896 0.75801981 -1.8350376 -233.70178 0 1412700 -233.70179 -233.70179 0.13252573 0.39315813 -0.37189856 0.37631761 -233.70179 0 1412800 -233.70179 -233.70179 0.010099965 0.18823284 -0.41049391 0.25256096 -233.70179 0 1412900 -233.70179 -233.70179 -0.0094426559 0.0023481087 -0.016207749 -0.014468328 -233.70179 0 1413000 -233.70179 -233.70179 0.00023613343 0.00070404351 -0.00060037369 0.00060473047 -233.70179 0 1413100 -233.70179 -233.70179 -8.885055e-06 8.8261694e-05 -5.4427749e-05 -6.048911e-05 -233.70179 0 1413200 -233.70179 -233.70179 -1.4110631e-09 -3.1118651e-09 1.0142045e-09 -2.1355287e-09 -233.70179 0 1413300 -233.70179 -233.70179 5.8359376e-09 1.0281947e-08 1.8731266e-09 5.3527397e-09 -233.70179 0 1413343 -233.70179 -233.70179 -3.6699997e-10 7.3898259e-10 -2.7369805e-09 8.9699795e-10 -233.70179 0 Loop time of 13.5335 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 = -233.701263795 -233.701789054 -233.701789054 Force two-norm initial, final = 0.300582 7.02436e-12 Force max component initial, final = 0.287178 5.97419e-12 Final line search alpha, max atom move = 1 5.97419e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.359 | 11.359 | 11.359 | 0.0 | 83.93 Neigh | 1.0847 | 1.0847 | 1.0847 | 0.0 | 8.02 Comm | 0.33446 | 0.33446 | 0.33446 | 0.0 | 2.47 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0018539 | 0.0018539 | 0.0018539 | 0.0 | 0.01 Other | | 0.7536 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27679 ave 27679 max 27679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27679 Ave neighs/atom = 238.612 Neighbor list builds = 212 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413343 -233.70472 -233.70472 -3.323593 -37.250159 38.130576 -10.851197 -233.70472 0 1413400 -233.70476 -233.70476 0.18230596 0.82361921 -0.56742968 0.29072835 -233.70476 0 1413500 -233.70476 -233.70476 -0.34041776 -1.0974903 -0.11449607 0.19073304 -233.70476 0 1413600 -233.70476 -233.70476 0.11533266 0.26495774 -0.52989334 0.61093358 -233.70476 0 1413700 -233.70476 -233.70476 0.11911127 -0.14018085 0.25395736 0.24355731 -233.70476 0 1413800 -233.70477 -233.70477 -0.047637607 0.15162315 -0.076009061 -0.21852692 -233.70477 0 1413900 -233.70477 -233.70477 -0.012754548 -0.044714296 -0.016609882 0.023060535 -233.70477 0 1414000 -233.70477 -233.70477 -0.0069768812 -0.01035693 -0.0074840076 -0.0030897062 -233.70477 0 1414100 -233.70477 -233.70477 0.000273893 0.0013158716 -0.00052870794 3.451531e-05 -233.70477 0 1414189 -233.70477 -233.70477 5.0721456e-06 -2.4219094e-05 2.82267e-06 3.6612861e-05 -233.70477 0 Loop time of 11.4578 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.704722301 -233.704765064 -233.704765064 Force two-norm initial, final = 0.120291 2.77372e-07 Force max component initial, final = 0.0832318 7.99191e-08 Final line search alpha, max atom move = 1 7.99191e-08 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.291 | 10.291 | 10.291 | 0.0 | 89.82 Neigh | 0.082301 | 0.082301 | 0.082301 | 0.0 | 0.72 Comm | 0.30422 | 0.30422 | 0.30422 | 0.0 | 2.66 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.0017033 | 0.0017033 | 0.0017033 | 0.0 | 0.01 Other | | 0.7779 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27671 ave 27671 max 27671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27671 Ave neighs/atom = 238.543 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 : 1414189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414189 -233.67779 -233.67779 24.683422 -85.018193 52.391627 106.67683 -233.67779 0 1414200 -233.67808 -233.67808 0.38749561 0.70341358 0.48017357 -0.02110031 -233.67808 0 1414300 -233.67817 -233.67817 0.26015768 -2.5004632 -0.29800864 3.5789449 -233.67817 0 1414400 -233.67817 -233.67817 -0.0043862945 -0.11002889 -0.060711706 0.15758171 -233.67817 0 1414500 -233.67817 -233.67817 -0.047413842 0.0091845955 -0.16656222 0.015136097 -233.67817 0 1414600 -233.67817 -233.67817 0.060046101 0.097474619 0.065907189 0.016756494 -233.67817 0 1414700 -233.67817 -233.67817 4.2520699e-06 1.4505095e-05 3.5584573e-06 -5.3073429e-06 -233.67817 0 1414800 -233.67817 -233.67817 3.4942713e-07 -2.209777e-06 4.7216568e-06 -1.4635985e-06 -233.67817 0 1414900 -233.67817 -233.67817 -2.6539682e-09 -1.0907972e-10 -1.0042306e-08 2.1894815e-09 -233.67817 0 1415000 -233.67817 -233.67817 -6.3412048e-08 -1.0769894e-07 -3.3786641e-08 -4.8750561e-08 -233.67817 0 1415064 -233.67817 -233.67817 -2.925073e-09 -5.9656937e-10 -2.7959268e-09 -5.3827229e-09 -233.67817 0 Loop time of 11.9746 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.677793472 -233.678169717 -233.678169717 Force two-norm initial, final = 0.324435 1.97096e-11 Force max component initial, final = 0.232853 1.17487e-11 Final line search alpha, max atom move = 1 1.17487e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.874 | 10.874 | 10.874 | 0.0 | 90.81 Neigh | 0.21725 | 0.21725 | 0.21725 | 0.0 | 1.81 Comm | 0.25026 | 0.25026 | 0.25026 | 0.0 | 2.09 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.022189 | 0.022189 | 0.022189 | 0.0 | 0.19 Other | | 0.6107 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27652 ave 27652 max 27652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27652 Ave neighs/atom = 238.379 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 : 1415064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415064 -233.6257 -233.6257 50.184438 -121.57765 63.069577 209.06138 -233.6257 0 1415100 -233.62689 -233.62689 -2.115231 -0.80305998 -2.4823174 -3.0603156 -233.62689 0 1415200 -233.62696 -233.62696 -0.16184761 -0.016685075 -0.084225902 -0.38463185 -233.62696 0 1415300 -233.62696 -233.62696 -0.13353358 0.24513881 -0.28844867 -0.35729088 -233.62696 0 1415400 -233.62696 -233.62696 0.9997893 0.57999185 1.4014255 1.0179505 -233.62696 0 1415500 -233.62696 -233.62696 -0.0031019218 -0.00082589321 -0.013870024 0.0053901516 -233.62696 0 1415600 -233.62696 -233.62696 -0.0062977443 -0.0067092435 -0.0047008331 -0.0074831562 -233.62696 0 1415700 -233.62696 -233.62696 3.7468922e-06 -4.3288051e-06 3.7711692e-05 -2.2142211e-05 -233.62696 0 1415706 -233.62696 -233.62696 1.0050154e-05 0.00010034702 -4.2344895e-05 -2.7851658e-05 -233.62696 0 Loop time of 8.90602 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.625703104 -233.626961579 -233.626961579 Force two-norm initial, final = 0.556891 2.69267e-07 Force max component initial, final = 0.456369 2.19132e-07 Final line search alpha, max atom move = 1 2.19132e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.854 | 7.854 | 7.854 | 0.0 | 88.19 Neigh | 0.26143 | 0.26143 | 0.26143 | 0.0 | 2.94 Comm | 0.19389 | 0.19389 | 0.19389 | 0.0 | 2.18 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.01 Other | | 0.5951 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27636 ave 27636 max 27636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27636 Ave neighs/atom = 238.241 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 : 1415706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415706 -233.55627 -233.55627 73.10324 -142.5976 70.496058 291.41126 -233.55627 0 1415800 -233.55851 -233.55851 3.6547241 1.1363929 5.8639072 3.9638724 -233.55851 0 1415900 -233.55852 -233.55852 0.372457 1.1653383 0.31499132 -0.36295858 -233.55852 0 1416000 -233.55852 -233.55852 -0.060451628 1.8775262 0.21216714 -2.2710482 -233.55852 0 1416100 -233.55852 -233.55852 0.074154729 -0.037005515 -0.035131033 0.29460074 -233.55852 0 1416200 -233.55852 -233.55852 0.0036725517 0.011352405 -0.027373737 0.027038987 -233.55852 0 1416300 -233.55852 -233.55852 0.0056906059 0.0071140481 0.00044606476 0.0095117049 -233.55852 0 1416400 -233.55852 -233.55852 -0.00077654154 -0.0050088546 0.0010785969 0.0016006331 -233.55852 0 1416404 -233.55852 -233.55852 0.00010925837 0.0011549823 -0.00025057332 -0.00057663392 -233.55852 0 Loop time of 9.70409 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.556265697 -233.558521685 -233.558521685 Force two-norm initial, final = 0.740284 3.99307e-06 Force max component initial, final = 0.636218 2.52274e-06 Final line search alpha, max atom move = 1 2.52274e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.759 | 8.759 | 8.759 | 0.0 | 90.26 Neigh | 0.3009 | 0.3009 | 0.3009 | 0.0 | 3.10 Comm | 0.18951 | 0.18951 | 0.18951 | 0.0 | 1.95 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.01 Other | | 0.453 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27620 ave 27620 max 27620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27620 Ave neighs/atom = 238.103 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 : 1416404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416404 -233.47791 -233.47791 82.924406 -152.73048 70.970887 330.53281 -233.47791 0 1416500 -233.48076 -233.48076 -10.712552 -14.424917 -10.826296 -6.8864425 -233.48076 0 1416600 -233.48078 -233.48078 -0.044380298 -0.045975973 -0.061544393 -0.025620526 -233.48078 0 1416700 -233.48078 -233.48078 -0.14207896 -0.12303931 0.17050693 -0.47370449 -233.48078 0 1416800 -233.48078 -233.48078 5.7295325e-05 0.00025769155 -0.00023534883 0.00014954326 -233.48078 0 1416900 -233.48078 -233.48078 -6.0697738e-05 -6.2102737e-05 -6.1040451e-05 -5.8950026e-05 -233.48078 0 1416997 -233.48078 -233.48078 2.2537471e-06 3.3898478e-06 1.0347347e-06 2.3366587e-06 -233.48078 0 Loop time of 8.50641 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.477908377 -233.480778043 -233.480778043 Force two-norm initial, final = 0.828023 9.29886e-09 Force max component initial, final = 0.721765 7.4058e-09 Final line search alpha, max atom move = 1 7.4058e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1258 | 7.1258 | 7.1258 | 0.0 | 83.77 Neigh | 0.60199 | 0.60199 | 0.60199 | 0.0 | 7.08 Comm | 0.23512 | 0.23512 | 0.23512 | 0.0 | 2.76 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.021591 | 0.021591 | 0.021591 | 0.0 | 0.25 Other | | 0.5217 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 Neighbor list builds = 101 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 : 1416997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416997 -233.39809 -233.39809 79.8609 -158.7137 64.85472 333.44168 -233.39809 0 1417000 -233.39848 -233.39848 -14.750228 24.1508 -223.83882 155.43734 -233.39848 0 1417100 -233.40103 -233.40103 -2.9545161 -11.441803 -1.3357193 3.9139742 -233.40103 0 1417200 -233.40106 -233.40106 -0.098260823 0.0094202056 0.054929695 -0.35913237 -233.40106 0 1417300 -233.40106 -233.40106 -0.088309054 -0.12574616 -0.2248666 0.085685604 -233.40106 0 1417400 -233.40106 -233.40106 0.05532765 0.032762824 0.08716243 0.046057697 -233.40106 0 1417500 -233.40106 -233.40106 0.0023094883 -0.0036204748 -0.0094484291 0.019997369 -233.40106 0 1417600 -233.40106 -233.40106 1.4639279e-05 0.00032917915 -0.00025639681 -2.8864508e-05 -233.40106 0 1417700 -233.40106 -233.40106 1.5720028e-06 2.0807672e-06 6.200724e-07 2.0151688e-06 -233.40106 0 1417735 -233.40106 -233.40106 3.380018e-07 3.4879181e-06 -2.823623e-06 3.4971025e-07 -233.40106 0 Loop time of 10.4487 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.398089748 -233.40106136 -233.40106136 Force two-norm initial, final = 0.837531 1.00155e-08 Force max component initial, final = 0.728277 7.62166e-09 Final line search alpha, max atom move = 1 7.62166e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0165 | 9.0165 | 9.0165 | 0.0 | 86.29 Neigh | 0.58599 | 0.58599 | 0.58599 | 0.0 | 5.61 Comm | 0.34086 | 0.34086 | 0.34086 | 0.0 | 3.26 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0015104 | 0.0015104 | 0.0015104 | 0.0 | 0.01 Other | | 0.5036 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27650 ave 27650 max 27650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27650 Ave neighs/atom = 238.362 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417735 -233.32278 -233.32278 75.347648 -150.75318 58.315541 318.48059 -233.32278 0 1417800 -233.32531 -233.32531 -5.8296055 3.9972676 -13.092694 -8.3933902 -233.32531 0 1417900 -233.3254 -233.3254 -0.90310771 -6.7385849 2.5605109 1.4687509 -233.3254 0 1418000 -233.32543 -233.32543 -0.37600072 0.11599255 -0.51284135 -0.73115335 -233.32543 0 1418100 -233.32543 -233.32543 -0.02327543 -0.017540515 -0.12609864 0.07381286 -233.32543 0 1418200 -233.32543 -233.32543 0.19901311 0.040081315 0.11059208 0.44636592 -233.32543 0 1418300 -233.32543 -233.32543 0.014324212 0.021567413 0.0085597632 0.012845459 -233.32543 0 1418400 -233.32543 -233.32543 0.00084958226 0.0054573972 0.0099397749 -0.012848425 -233.32543 0 1418500 -233.32543 -233.32543 0.00031080565 0.00036826398 0.00089516023 -0.00033100725 -233.32543 0 1418600 -233.32543 -233.32543 5.1837289e-06 7.5833179e-05 2.191659e-05 -8.2198582e-05 -233.32543 0 1418700 -233.32543 -233.32543 4.1165555e-07 5.1681941e-07 2.5051561e-07 4.6763163e-07 -233.32543 0 1418762 -233.32543 -233.32543 2.0725083e-08 1.3629376e-08 1.9554769e-08 2.8991105e-08 -233.32543 0 Loop time of 14.6969 on 1 procs for 1027 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.322780189 -233.325431036 -233.325431036 Force two-norm initial, final = 0.797833 8.36359e-11 Force max component initial, final = 0.695756 6.33275e-11 Final line search alpha, max atom move = 1 6.33275e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.645 | 12.645 | 12.645 | 0.0 | 86.04 Neigh | 0.8164 | 0.8164 | 0.8164 | 0.0 | 5.55 Comm | 0.32034 | 0.32034 | 0.32034 | 0.0 | 2.18 Output | 0.041121 | 0.041121 | 0.041121 | 0.0 | 0.28 Modify | 0.022484 | 0.022484 | 0.022484 | 0.0 | 0.15 Other | | 0.8513 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27772 ave 27772 max 27772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27772 Ave neighs/atom = 239.414 Neighbor list builds = 160 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418762 -233.2565 -233.2565 69.847178 -128.30166 52.945651 284.89754 -233.2565 0 1418800 -233.25847 -233.25847 -5.6098949 -22.858997 1.8586744 4.1706378 -233.25847 0 1418900 -233.25857 -233.25857 -0.16349532 -3.5116752 -1.5424646 4.5636538 -233.25857 0 1419000 -233.25858 -233.25858 0.028791408 0.010237135 -0.06460516 0.14074225 -233.25858 0 1419100 -233.25858 -233.25858 -0.073525673 -0.18011584 -0.050740038 0.010278855 -233.25858 0 1419200 -233.25858 -233.25858 -0.0043431143 -0.028196904 0.063371804 -0.048204243 -233.25858 0 1419300 -233.25858 -233.25858 -0.00024213434 -0.00054926392 -0.00056880302 0.00039166392 -233.25858 0 1419400 -233.25858 -233.25858 7.2126775e-07 6.5807059e-07 8.4547432e-07 6.6025834e-07 -233.25858 0 1419500 -233.25858 -233.25858 -1.2705718e-07 1.3847187e-07 -3.8679885e-07 -1.3284455e-07 -233.25858 0 1419586 -233.25858 -233.25858 -1.5942261e-08 -5.5008304e-09 3.9221045e-09 -4.6248056e-08 -233.25858 0 Loop time of 11.4614 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 = -233.256495225 -233.258576778 -233.258576778 Force two-norm initial, final = 0.708058 1.02385e-10 Force max component initial, final = 0.622526 1.01048e-10 Final line search alpha, max atom move = 1 1.01048e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.034 | 10.034 | 10.034 | 0.0 | 87.55 Neigh | 0.37366 | 0.37366 | 0.37366 | 0.0 | 3.26 Comm | 0.29029 | 0.29029 | 0.29029 | 0.0 | 2.53 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.00 Modify | 0.001642 | 0.001642 | 0.001642 | 0.0 | 0.01 Other | | 0.7613 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27783 ave 27783 max 27783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27783 Ave neighs/atom = 239.509 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 : 1419586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419586 -233.20228 -233.20228 58.991715 -101.48791 40.770878 237.69217 -233.20228 0 1419600 -233.20346 -233.20346 -12.296869 -6.7851105 -18.480252 -11.625243 -233.20346 0 1419700 -233.20369 -233.20369 0.24148909 -0.70464935 0.058286059 1.3708305 -233.20369 0 1419800 -233.20369 -233.20369 0.11930061 -0.353779 0.30394523 0.40773561 -233.20369 0 1419900 -233.20369 -233.20369 -0.0078252289 0.12813461 -0.013781964 -0.13782833 -233.20369 0 1420000 -233.20369 -233.20369 -0.131915 -0.26613123 -0.16008003 0.030466249 -233.20369 0 1420100 -233.20369 -233.20369 -0.0030810063 0.00065086551 -0.008074294 -0.0018195903 -233.20369 0 1420200 -233.20369 -233.20369 -0.0012435864 0.0027495154 -0.0060523213 -0.00042795334 -233.20369 0 1420215 -233.20369 -233.20369 0.0056840964 0.010300146 0.0055770812 0.0011750623 -233.20369 0 Loop time of 8.85693 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 = -233.202278394 -233.203693511 -233.203693511 Force two-norm initial, final = 0.58457 2.65146e-05 Force max component initial, final = 0.519483 2.25181e-05 Final line search alpha, max atom move = 1 2.25181e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5879 | 7.5879 | 7.5879 | 0.0 | 85.67 Neigh | 0.44283 | 0.44283 | 0.44283 | 0.0 | 5.00 Comm | 0.15766 | 0.15766 | 0.15766 | 0.0 | 1.78 Output | 0.020719 | 0.020719 | 0.020719 | 0.0 | 0.23 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.01 Other | | 0.6465 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27792 ave 27792 max 27792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27792 Ave neighs/atom = 239.586 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 : 1420215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420215 -233.1622 -233.1622 42.991351 -73.451795 28.667826 173.75802 -233.1622 0 1420300 -233.16297 -233.16297 -0.40355459 -0.1397558 -0.55662709 -0.51428089 -233.16297 0 1420400 -233.16298 -233.16298 0.10778829 -0.58767921 0.12997165 0.78107243 -233.16298 0 1420500 -233.16298 -233.16298 -0.47776158 0.0045897835 -0.38886764 -1.0490069 -233.16298 0 1420600 -233.16298 -233.16298 0.13943577 0.014671517 0.4264007 -0.022764891 -233.16298 0 1420700 -233.16298 -233.16298 -0.028961751 -0.044910053 0.12500915 -0.16698435 -233.16298 0 1420800 -233.16298 -233.16298 -0.073779907 -0.15544903 -0.1733283 0.10743761 -233.16298 0 1420900 -233.16298 -233.16298 -0.029518252 0.037973911 0.023513444 -0.15004211 -233.16298 0 1421000 -233.16298 -233.16298 0.0012394236 0.0016760827 0.0022942505 -0.00025206239 -233.16298 0 1421100 -233.16298 -233.16298 -0.0020470682 -0.0016186749 -0.002118477 -0.0024040528 -233.16298 0 1421200 -233.16298 -233.16298 -9.4582283e-06 -0.0001278071 -5.4603009e-05 0.00015403542 -233.16298 0 1421300 -233.16298 -233.16298 2.2192605e-06 6.971898e-06 -1.6871295e-06 1.373013e-06 -233.16298 0 1421341 -233.16298 -233.16298 1.0522681e-09 4.5574469e-08 -4.8463242e-08 6.0455768e-09 -233.16298 0 Loop time of 15.3563 on 1 procs for 1126 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.162198661 -233.162978018 -233.162978018 Force two-norm initial, final = 0.426604 2.16127e-10 Force max component initial, final = 0.379818 1.05945e-10 Final line search alpha, max atom move = 1 1.05945e-10 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.625 | 13.625 | 13.625 | 0.0 | 88.73 Neigh | 0.26252 | 0.26252 | 0.26252 | 0.0 | 1.71 Comm | 0.35819 | 0.35819 | 0.35819 | 0.0 | 2.33 Output | 0.016773 | 0.016773 | 0.016773 | 0.0 | 0.11 Modify | 0.022608 | 0.022608 | 0.022608 | 0.0 | 0.15 Other | | 1.071 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27808 ave 27808 max 27808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27808 Ave neighs/atom = 239.724 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421341 -233.13761 -233.13761 24.404685 -48.19155 16.379235 105.02637 -233.13761 0 1421400 -233.13789 -233.13789 1.3630319 5.404141 -2.242122 0.92707683 -233.13789 0 1421500 -233.1379 -233.1379 -0.048012982 -0.12593152 0.13307459 -0.15118201 -233.1379 0 1421600 -233.1379 -233.1379 0.042652893 0.10260905 0.19043821 -0.16508858 -233.1379 0 1421700 -233.1379 -233.1379 0.32251792 0.77206472 -0.19459365 0.3900827 -233.1379 0 1421800 -233.1379 -233.1379 0.061870457 0.023046374 0.096381477 0.06618352 -233.1379 0 1421900 -233.1379 -233.1379 6.9394938e-05 -0.0012396586 -0.00072822256 0.0021760659 -233.1379 0 1422000 -233.1379 -233.1379 0.0048950332 0.005408616 0.0063233894 0.0029530943 -233.1379 0 1422060 -233.1379 -233.1379 6.8810179e-06 0.00032354221 -0.00042277858 0.00011987942 -233.1379 0 Loop time of 9.85499 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 = -233.137606304 -233.137899907 -233.137899907 Force two-norm initial, final = 0.261052 1.35135e-06 Force max component initial, final = 0.229608 9.24319e-07 Final line search alpha, max atom move = 1 9.24319e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8674 | 8.8674 | 8.8674 | 0.0 | 89.98 Neigh | 0.15344 | 0.15344 | 0.15344 | 0.0 | 1.56 Comm | 0.25797 | 0.25797 | 0.25797 | 0.0 | 2.62 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0014222 | 0.0014222 | 0.0014222 | 0.0 | 0.01 Other | | 0.5745 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27829 ave 27829 max 27829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27829 Ave neighs/atom = 239.905 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 : 1422060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422060 -233.12917 -233.12917 6.7873407 -20.265756 8.3968649 32.230913 -233.12917 0 1422100 -233.12922 -233.12922 1.6893511 0.09744126 0.87028261 4.1003293 -233.12922 0 1422200 -233.12922 -233.12922 0.43843262 0.74873628 0.48357956 0.082982007 -233.12922 0 1422300 -233.12922 -233.12922 0.27396894 0.17173989 0.74596886 -0.095801934 -233.12922 0 1422400 -233.12922 -233.12922 0.24291233 0.56525174 0.30031882 -0.13683357 -233.12922 0 1422500 -233.12922 -233.12922 0.12519004 0.080022496 -0.032181584 0.32772921 -233.12922 0 1422600 -233.12922 -233.12922 0.13385262 0.059429653 0.13426836 0.20785984 -233.12922 0 1422700 -233.12922 -233.12922 0.033033205 0.077914662 0.14437055 -0.12318559 -233.12922 0 1422800 -233.12922 -233.12922 0.0013644656 0.001916308 0.0028954061 -0.00071831737 -233.12922 0 1422900 -233.12922 -233.12922 2.7399487e-05 0.00014010563 0.00016752952 -0.00022543669 -233.12922 0 1423000 -233.12922 -233.12922 3.5757696e-08 1.4502268e-05 3.5913388e-05 -5.0308383e-05 -233.12922 0 1423100 -233.12922 -233.12922 1.0337339e-07 1.4132832e-08 6.5860513e-08 2.3012683e-07 -233.12922 0 1423200 -233.12922 -233.12922 -2.002504e-08 -1.78089e-08 -5.3211782e-09 -3.6945041e-08 -233.12922 0 1423216 -233.12922 -233.12922 -1.3128884e-09 2.8999723e-09 -3.8047793e-09 -3.0338581e-09 -233.12922 0 Loop time of 15.5015 on 1 procs for 1156 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.129173278 -233.129217555 -233.129217555 Force two-norm initial, final = 0.0878564 3.00689e-11 Force max component initial, final = 0.0704684 8.31867e-12 Final line search alpha, max atom move = 1 8.31867e-12 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.017 | 14.017 | 14.017 | 0.0 | 90.42 Neigh | 0.066208 | 0.066208 | 0.066208 | 0.0 | 0.43 Comm | 0.34079 | 0.34079 | 0.34079 | 0.0 | 2.20 Output | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.00 Modify | 0.0023277 | 0.0023277 | 0.0023277 | 0.0 | 0.02 Other | | 1.075 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27847 ave 27847 max 27847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27847 Ave neighs/atom = 240.06 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 : 1423216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423216 -233.13714 -233.13714 -6.6223277 15.497185 -3.2377418 -32.126426 -233.13714 0 1423300 -233.13717 -233.13717 0.3817728 0.23116353 -0.42912995 1.3432848 -233.13717 0 1423400 -233.13717 -233.13717 -0.26574993 -0.85536915 -0.11474472 0.17286408 -233.13717 0 1423500 -233.13717 -233.13717 0.45194159 0.37864068 0.43075416 0.54642991 -233.13717 0 1423600 -233.13717 -233.13717 -0.0050112055 -0.0042980475 0.00034646693 -0.011082036 -233.13717 0 1423700 -233.13717 -233.13717 -0.033158381 -0.0063977985 -0.043374857 -0.049702488 -233.13717 0 1423800 -233.13717 -233.13717 -0.0023897059 -0.0018252947 0.0030847041 -0.0084285271 -233.13717 0 1423900 -233.13717 -233.13717 -0.0017244637 0.00030922077 -0.012022447 0.0065398351 -233.13717 0 1424000 -233.13717 -233.13717 1.42058e-05 2.4950458e-05 3.5830553e-05 -1.816361e-05 -233.13717 0 1424100 -233.13717 -233.13717 2.3313431e-07 8.9400781e-07 -5.685045e-07 3.7389961e-07 -233.13717 0 1424200 -233.13717 -233.13717 -1.5567241e-08 5.0375387e-08 2.3410282e-08 -1.2048739e-07 -233.13717 0 1424300 -233.13717 -233.13717 6.5136843e-10 3.2592239e-10 6.5934299e-10 9.6883991e-10 -233.13717 0 1424301 -233.13717 -233.13717 -9.3365358e-10 1.9331445e-09 -2.6970474e-09 -2.0370578e-09 -233.13717 0 Loop time of 14.5706 on 1 procs for 1085 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.13713735 -233.137174134 -233.137174134 Force two-norm initial, final = 0.0806961 9.40039e-12 Force max component initial, final = 0.0702415 5.89676e-12 Final line search alpha, max atom move = 1 5.89676e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.262 | 13.262 | 13.262 | 0.0 | 91.02 Neigh | 0.047718 | 0.047718 | 0.047718 | 0.0 | 0.33 Comm | 0.33296 | 0.33296 | 0.33296 | 0.0 | 2.29 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.022614 | 0.022614 | 0.022614 | 0.0 | 0.16 Other | | 0.9054 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27833 ave 27833 max 27833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27833 Ave neighs/atom = 239.94 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 : 1424301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424301 -233.1613 -233.1613 -24.743841 48.087356 -16.636183 -105.6827 -233.1613 0 1424400 -233.16158 -233.16158 1.5763807 3.0462695 0.28293884 1.3999337 -233.16158 0 1424500 -233.16158 -233.16158 -0.32297371 -1.0368093 0.52884897 -0.46096082 -233.16158 0 1424600 -233.16159 -233.16159 -0.10163962 0.4035171 -0.93093187 0.2224959 -233.16159 0 1424700 -233.16159 -233.16159 -0.49139932 -0.58199391 -0.30505554 -0.5871485 -233.16159 0 1424800 -233.16159 -233.16159 -0.019385515 -0.015481541 -0.021741138 -0.020933868 -233.16159 0 1424900 -233.16159 -233.16159 0.00011200302 0.0075931283 -0.005784312 -0.0014728073 -233.16159 0 1425000 -233.16159 -233.16159 8.2497319e-05 3.3575118e-05 0.00013240156 8.1515282e-05 -233.16159 0 1425070 -233.16159 -233.16159 1.1405031e-08 1.4242569e-08 2.5345857e-09 1.7437938e-08 -233.16159 0 Loop time of 10.4826 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.161301857 -233.16158679 -233.16158679 Force two-norm initial, final = 0.261815 5.20794e-09 Force max component initial, final = 0.231061 1.17837e-09 Final line search alpha, max atom move = 0.5 5.89186e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3832 | 9.3832 | 9.3832 | 0.0 | 89.51 Neigh | 0.16588 | 0.16588 | 0.16588 | 0.0 | 1.58 Comm | 0.28056 | 0.28056 | 0.28056 | 0.0 | 2.68 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0015321 | 0.0015321 | 0.0015321 | 0.0 | 0.01 Other | | 0.6512 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27837 ave 27837 max 27837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27837 Ave neighs/atom = 239.974 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 : 1425070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425070 -233.20102 -233.20102 -37.506776 74.957132 -25.91854 -161.55892 -233.20102 0 1425100 -233.20166 -233.20166 -3.3923227 -7.651756 -0.96929663 -1.5559154 -233.20166 0 1425200 -233.20173 -233.20173 -0.40304052 -1.254324 -0.99552144 1.0407239 -233.20173 0 1425300 -233.20173 -233.20173 0.054826169 0.058534725 0.090069592 0.01587419 -233.20173 0 1425400 -233.20173 -233.20173 0.041199843 0.096226507 -0.049833034 0.077206057 -233.20173 0 1425500 -233.20173 -233.20173 6.0771754e-05 0.00016610296 -0.00012414038 0.00014035267 -233.20173 0 1425600 -233.20173 -233.20173 3.7102284e-05 0.0002200206 -7.8275983e-05 -3.0437769e-05 -233.20173 0 1425700 -233.20173 -233.20173 1.86574e-06 1.4061861e-06 9.6775561e-07 3.2232782e-06 -233.20173 0 1425800 -233.20173 -233.20173 1.8563928e-08 2.9523732e-08 8.6881514e-09 1.74799e-08 -233.20173 0 1425816 -233.20173 -233.20173 -1.431596e-09 2.8577201e-09 1.0328914e-08 -1.7481422e-08 -233.20173 0 Loop time of 10.4811 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.201016079 -233.201728943 -233.201728943 Force two-norm initial, final = 0.40244 7.08655e-11 Force max component initial, final = 0.353199 3.82195e-11 Final line search alpha, max atom move = 1 3.82195e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0075 | 9.0075 | 9.0075 | 0.0 | 85.94 Neigh | 0.54373 | 0.54373 | 0.54373 | 0.0 | 5.19 Comm | 0.26345 | 0.26345 | 0.26345 | 0.0 | 2.51 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.021901 | 0.021901 | 0.021901 | 0.0 | 0.21 Other | | 0.6442 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27834 ave 27834 max 27834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27834 Ave neighs/atom = 239.948 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 : 1425816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425816 -233.2548 -233.2548 -54.266879 97.153991 -36.851694 -223.10293 -233.2548 0 1425900 -233.25612 -233.25612 0.31944849 -2.462614 -0.95128055 4.37224 -233.25612 0 1426000 -233.25613 -233.25613 0.16448373 0.66366088 -0.31616211 0.14595242 -233.25613 0 1426100 -233.25613 -233.25613 -0.18912765 0.61911534 -0.37501415 -0.81148415 -233.25613 0 1426200 -233.25613 -233.25613 -0.061582747 -0.051903261 -0.065517951 -0.067327027 -233.25613 0 1426300 -233.25613 -233.25613 0.002878405 -0.0014543638 0.00070024611 0.0093893326 -233.25613 0 1426400 -233.25613 -233.25613 0.0014357508 0.00048633585 0.0020503192 0.0017705973 -233.25613 0 1426500 -233.25613 -233.25613 6.3867297e-05 8.8211464e-06 0.00011287166 6.9909084e-05 -233.25613 0 1426600 -233.25613 -233.25613 -2.7704639e-09 -5.0053157e-09 5.1668985e-09 -8.4729745e-09 -233.25613 0 1426700 -233.25613 -233.25613 2.7931693e-10 -2.7245388e-09 -1.6408057e-09 5.2032953e-09 -233.25613 0 1426717 -233.25613 -233.25613 1.6813056e-09 2.9012281e-09 1.917098e-09 2.2559062e-10 -233.25613 0 Loop time of 12.3481 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 = -233.254797961 -233.256132256 -233.256132256 Force two-norm initial, final = 0.549953 9.7005e-12 Force max component initial, final = 0.487688 6.34001e-12 Final line search alpha, max atom move = 1 6.34001e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.985 | 10.985 | 10.985 | 0.0 | 88.96 Neigh | 0.29287 | 0.29287 | 0.29287 | 0.0 | 2.37 Comm | 0.38822 | 0.38822 | 0.38822 | 0.0 | 3.14 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0017784 | 0.0017784 | 0.0017784 | 0.0 | 0.01 Other | | 0.6798 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27844 ave 27844 max 27844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27844 Ave neighs/atom = 240.034 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 : 1426717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426717 -233.32069 -233.32069 -67.663785 120.07585 -51.100044 -271.96716 -233.32069 0 1426800 -233.32266 -233.32266 0.54654352 0.33890831 0.93488247 0.36583977 -233.32266 0 1426900 -233.32269 -233.32269 -0.086058714 -0.18281724 -0.20201145 0.12665255 -233.32269 0 1427000 -233.32269 -233.32269 -0.1817769 0.062297196 -0.31739128 -0.29023663 -233.32269 0 1427100 -233.32269 -233.32269 0.007649619 -0.00088633637 0.012900852 0.010934342 -233.32269 0 1427200 -233.32269 -233.32269 -0.0016044427 0.0018455908 -0.0039842992 -0.0026746197 -233.32269 0 1427300 -233.32269 -233.32269 -0.00069392445 -0.00022724102 -0.0008004132 -0.0010541191 -233.32269 0 1427400 -233.32269 -233.32269 -0.00013054247 -0.00011641518 -0.00015749857 -0.00011771367 -233.32269 0 1427486 -233.32269 -233.32269 2.3590399e-07 -5.4597454e-09 5.3238936e-07 1.8078234e-07 -233.32269 0 Loop time of 10.7047 on 1 procs for 769 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.320685228 -233.322688777 -233.322688777 Force two-norm initial, final = 0.673703 3.22412e-09 Force max component initial, final = 0.594403 1.16345e-09 Final line search alpha, max atom move = 0.5 5.81723e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4921 | 9.4921 | 9.4921 | 0.0 | 88.67 Neigh | 0.45495 | 0.45495 | 0.45495 | 0.0 | 4.25 Comm | 0.18623 | 0.18623 | 0.18623 | 0.0 | 1.74 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0015547 | 0.0015547 | 0.0015547 | 0.0 | 0.01 Other | | 0.5697 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27858 ave 27858 max 27858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27858 Ave neighs/atom = 240.155 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 : 1427486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427486 -233.39568 -233.39568 -75.083718 137.22872 -56.111205 -306.36867 -233.39568 0 1427500 -233.39774 -233.39774 -15.9893 -35.266966 -6.3119636 -6.3889723 -233.39774 0 1427600 -233.3982 -233.3982 0.23319852 0.059680933 -2.7839957 3.4239104 -233.3982 0 1427700 -233.39823 -233.39823 2.4949475 2.2959018 3.2362795 1.9526613 -233.39823 0 1427800 -233.39824 -233.39824 0.34833861 0.5910702 0.26160038 0.19234523 -233.39824 0 1427900 -233.39824 -233.39824 -0.0039158506 -0.0041692931 -0.004916348 -0.0026619107 -233.39824 0 1428000 -233.39824 -233.39824 -4.3160202e-05 -0.00010283256 -0.00016240093 0.00013575289 -233.39824 0 1428047 -233.39824 -233.39824 4.9843435e-06 -2.7142034e-05 2.2922344e-05 1.9172721e-05 -233.39824 0 Loop time of 8.33289 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.395683157 -233.398235685 -233.398235685 Force two-norm initial, final = 0.759876 3.00677e-07 Force max component initial, final = 0.669453 7.34119e-08 Final line search alpha, max atom move = 1 7.34119e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8629 | 6.8629 | 6.8629 | 0.0 | 82.36 Neigh | 0.75538 | 0.75538 | 0.75538 | 0.0 | 9.07 Comm | 0.24104 | 0.24104 | 0.24104 | 0.0 | 2.89 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.021559 | 0.021559 | 0.021559 | 0.0 | 0.26 Other | | 0.4518 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27792 ave 27792 max 27792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27792 Ave neighs/atom = 239.586 Neighbor list builds = 148 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 : 1428047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428047 -233.47525 -233.47525 -81.93641 143.12377 -62.665495 -326.26751 -233.47525 0 1428100 -233.47799 -233.47799 0.84836735 6.4003781 -16.815255 12.959979 -233.47799 0 1428200 -233.47813 -233.47813 -8.5280313 -7.5398197 -11.705602 -6.3386721 -233.47813 0 1428300 -233.47814 -233.47814 0.19140868 0.3784484 0.11692053 0.078857099 -233.47814 0 1428400 -233.47814 -233.47814 -0.1905582 1.9246894 -1.3416779 -1.1546861 -233.47814 0 1428500 -233.47814 -233.47814 0.2254287 0.28757675 0.1786616 0.21004775 -233.47814 0 1428600 -233.47814 -233.47814 0.00038042616 -0.015319946 0.0021699831 0.014291242 -233.47814 0 1428700 -233.47814 -233.47814 0.0026280625 0.0034069773 0.0060502075 -0.0015729974 -233.47814 0 1428800 -233.47814 -233.47814 -7.8026497e-06 0.0011782459 -0.0013482606 0.00014660672 -233.47814 0 1428900 -233.47814 -233.47814 2.5369308e-07 4.2891296e-07 8.2548923e-08 2.4961736e-07 -233.47814 0 1429000 -233.47814 -233.47814 4.2790166e-10 1.7461957e-09 3.8718065e-09 -4.3342972e-09 -233.47814 0 1429020 -233.47814 -233.47814 -2.7099981e-09 -2.4030165e-09 -2.3214954e-09 -3.4054825e-09 -233.47814 0 Loop time of 13.8987 on 1 procs for 973 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.475250766 -233.478140586 -233.478140586 Force two-norm initial, final = 0.807234 1.24337e-11 Force max component initial, final = 0.712776 7.44061e-12 Final line search alpha, max atom move = 1 7.44061e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.647 | 11.647 | 11.647 | 0.0 | 83.80 Neigh | 0.93368 | 0.93368 | 0.93368 | 0.0 | 6.72 Comm | 0.40323 | 0.40323 | 0.40323 | 0.0 | 2.90 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0019975 | 0.0019975 | 0.0019975 | 0.0 | 0.01 Other | | 0.9127 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27691 ave 27691 max 27691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27691 Ave neighs/atom = 238.716 Neighbor list builds = 162 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429020 -233.55355 -233.55355 -76.852839 145.56217 -65.355815 -310.76488 -233.55355 0 1429100 -233.55624 -233.55624 0.46110425 2.5873305 -1.4462549 0.24223718 -233.55624 0 1429200 -233.55629 -233.55629 0.21081947 -0.70694019 1.7242335 -0.38483488 -233.55629 0 1429300 -233.55629 -233.55629 -0.33177007 -0.030532547 -0.50382199 -0.46095567 -233.55629 0 1429400 -233.55629 -233.55629 0.026336709 0.12367388 0.13807627 -0.18274002 -233.55629 0 1429500 -233.55629 -233.55629 0.0035848286 -0.0031079747 0.0030025631 0.010859898 -233.55629 0 1429600 -233.55629 -233.55629 0.00033051045 0.00027798385 -0.00015435477 0.00086790227 -233.55629 0 1429700 -233.55629 -233.55629 4.1422273e-06 -5.4718125e-06 3.8694534e-06 1.4029041e-05 -233.55629 0 1429800 -233.55629 -233.55629 3.1043697e-10 5.3856952e-08 -2.8112027e-08 -2.4813614e-08 -233.55629 0 1429899 -233.55629 -233.55629 -6.6976263e-10 3.5184357e-09 -2.1830032e-09 -3.3447204e-09 -233.55629 0 Loop time of 12.3633 on 1 procs for 879 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.553551849 -233.556294738 -233.556294738 Force two-norm initial, final = 0.779701 1.24558e-11 Force max component initial, final = 0.678748 7.68097e-12 Final line search alpha, max atom move = 1 7.68097e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.641 | 10.641 | 10.641 | 0.0 | 86.07 Neigh | 0.63138 | 0.63138 | 0.63138 | 0.0 | 5.11 Comm | 0.35416 | 0.35416 | 0.35416 | 0.0 | 2.86 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0018213 | 0.0018213 | 0.0018213 | 0.0 | 0.01 Other | | 0.735 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27679 ave 27679 max 27679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27679 Ave neighs/atom = 238.612 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 : 1429899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429899 -233.62322 -233.62322 -64.889256 137.90436 -64.961626 -267.6105 -233.62322 0 1429900 -233.62337 -233.62337 45.730775 75.338308 19.808127 42.045891 -233.62337 0 1430000 -233.62533 -233.62533 0.0072730344 -5.1263694 5.1971119 -0.048923364 -233.62533 0 1430100 -233.62535 -233.62535 -0.90783507 -2.425849 0.69221715 -0.98987339 -233.62535 0 1430200 -233.62536 -233.62536 -0.14757388 -0.34313485 -0.17324784 0.073661051 -233.62536 0 1430300 -233.62536 -233.62536 0.037067454 0.028492808 0.015585814 0.067123738 -233.62536 0 1430400 -233.62536 -233.62536 0.03788584 0.026447985 0.038730593 0.048478943 -233.62536 0 1430500 -233.62536 -233.62536 0.0012715018 0.001597745 0.00067948178 0.0015372786 -233.62536 0 1430600 -233.62536 -233.62536 1.0984173e-05 3.81217e-05 1.5350393e-05 -2.0519575e-05 -233.62536 0 1430700 -233.62536 -233.62536 5.0432057e-09 -1.1142433e-08 -2.3971726e-08 5.0243776e-08 -233.62536 0 1430749 -233.62536 -233.62536 -1.6204233e-09 -6.341586e-09 3.3937676e-09 -1.9134516e-09 -233.62536 0 Loop time of 12.1591 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 = -233.623221964 -233.625361821 -233.625361821 Force two-norm initial, final = 0.687383 2.17208e-11 Force max component initial, final = 0.584367 1.38416e-11 Final line search alpha, max atom move = 1 1.38416e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.274 | 10.274 | 10.274 | 0.0 | 84.50 Neigh | 0.76538 | 0.76538 | 0.76538 | 0.0 | 6.29 Comm | 0.29332 | 0.29332 | 0.29332 | 0.0 | 2.41 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.018054 | 0.018054 | 0.018054 | 0.0 | 0.15 Other | | 0.8077 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27679 ave 27679 max 27679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27679 Ave neighs/atom = 238.612 Neighbor list builds = 151 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 : 1430749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430749 -233.67609 -233.67609 -50.591017 114.42948 -60.462175 -205.74035 -233.67609 0 1430800 -233.6773 -233.6773 5.5718199 8.6463257 18.408106 -10.338972 -233.6773 0 1430900 -233.67735 -233.67735 -0.52464056 1.5863802 -1.1526049 -2.0076969 -233.67735 0 1431000 -233.67735 -233.67735 -0.070587523 0.39602671 0.18874795 -0.79653723 -233.67735 0 1431100 -233.67735 -233.67735 -0.18242078 -0.3755374 -0.054648617 -0.11707632 -233.67735 0 1431200 -233.67735 -233.67735 0.034202352 0.16044179 -0.0098424015 -0.047992334 -233.67735 0 1431300 -233.67735 -233.67735 -0.00016419217 -0.00063356511 -0.00013072216 0.00027171075 -233.67735 0 1431400 -233.67735 -233.67735 -2.4235414e-05 -4.1943051e-05 8.0703354e-05 -0.00011146655 -233.67735 0 1431500 -233.67735 -233.67735 -1.9027248e-06 -2.0789444e-06 -1.6958609e-06 -1.9333692e-06 -233.67735 0 1431600 -233.67735 -233.67735 9.3111553e-10 -6.980397e-10 2.4913017e-09 1.0000846e-09 -233.67735 0 1431615 -233.67735 -233.67735 -5.3398789e-09 -8.9448763e-09 -8.8633104e-09 1.78855e-09 -233.67735 0 Loop time of 11.9932 on 1 procs for 866 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.67608906 -233.67735341 -233.67735341 Force two-norm initial, final = 0.541649 2.8943e-11 Force max component initial, final = 0.449184 1.95218e-11 Final line search alpha, max atom move = 1 1.95218e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.299 | 10.299 | 10.299 | 0.0 | 85.87 Neigh | 0.51064 | 0.51064 | 0.51064 | 0.0 | 4.26 Comm | 0.31024 | 0.31024 | 0.31024 | 0.0 | 2.59 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.04257 | 0.04257 | 0.04257 | 0.0 | 0.35 Other | | 0.8303 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431615 -233.70447 -233.70447 -24.070535 83.670075 -51.396224 -104.48546 -233.70447 0 1431700 -233.70484 -233.70484 -1.6826275 -2.3757585 -0.34011693 -2.3320071 -233.70484 0 1431800 -233.70485 -233.70485 -0.055322422 -0.23854915 0.71074145 -0.63815957 -233.70485 0 1431900 -233.70485 -233.70485 -0.10544758 0.01189695 -0.42556341 0.097323737 -233.70485 0 1432000 -233.70485 -233.70485 -0.0059293329 -0.056951353 -0.019013668 0.058177022 -233.70485 0 1432100 -233.70485 -233.70485 -0.00016120954 -4.4322591e-05 -0.00024856404 -0.000190742 -233.70485 0 1432200 -233.70485 -233.70485 -2.8439659e-06 -1.7255145e-05 1.671876e-05 -7.9955132e-06 -233.70485 0 1432300 -233.70485 -233.70485 -2.2186577e-07 1.8222166e-07 -6.8499659e-07 -1.6282239e-07 -233.70485 0 1432364 -233.70485 -233.70485 7.6226016e-10 5.0823454e-09 -4.0056646e-09 1.2100997e-09 -233.70485 0 Loop time of 10.1912 on 1 procs for 749 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.704465251 -233.704845734 -233.704845734 Force two-norm initial, final = 0.318672 1.22492e-10 Force max component initial, final = 0.228088 2.44062e-11 Final line search alpha, max atom move = 1 2.44062e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9437 | 8.9437 | 8.9437 | 0.0 | 87.76 Neigh | 0.2152 | 0.2152 | 0.2152 | 0.0 | 2.11 Comm | 0.25171 | 0.25171 | 0.25171 | 0.0 | 2.47 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0015116 | 0.0015116 | 0.0015116 | 0.0 | 0.01 Other | | 0.7788 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27704 ave 27704 max 27704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27704 Ave neighs/atom = 238.828 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432364 -233.70288 -233.70288 -1.1260323 37.749548 -43.820634 2.6929892 -233.70288 0 1432400 -233.70292 -233.70292 -0.024775312 -0.3175337 -0.036523199 0.27973097 -233.70292 0 1432500 -233.70292 -233.70292 -0.36600642 0.33309595 0.79371664 -2.2248319 -233.70292 0 1432600 -233.70292 -233.70292 -0.0022761208 0.013934797 -0.65307904 0.63231588 -233.70292 0 1432700 -233.70292 -233.70292 -0.019714655 -0.032740546 0.042826188 -0.069229606 -233.70292 0 1432800 -233.70292 -233.70292 -2.414026e-06 7.6758716e-05 2.4948434e-05 -0.00010894923 -233.70292 0 1432900 -233.70292 -233.70292 1.2452443e-07 -6.9214761e-08 1.0503678e-08 4.3228436e-07 -233.70292 0 1433000 -233.70292 -233.70292 -1.5702778e-09 -4.5635189e-09 2.0500689e-09 -2.1973833e-09 -233.70292 0 1433079 -233.70292 -233.70292 7.4848588e-10 2.7964894e-09 1.5034162e-10 -7.013734e-10 -233.70292 0 Loop time of 9.59649 on 1 procs for 715 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 = -233.702883445 -233.702921 -233.702921 Force two-norm initial, final = 0.127681 6.80748e-12 Force max component initial, final = 0.0956529 6.10381e-12 Final line search alpha, max atom move = 1 6.10381e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5744 | 8.5744 | 8.5744 | 0.0 | 89.35 Neigh | 0.1085 | 0.1085 | 0.1085 | 0.0 | 1.13 Comm | 0.15856 | 0.15856 | 0.15856 | 0.0 | 1.65 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.0014725 | 0.0014725 | 0.0014725 | 0.0 | 0.02 Other | | 0.7533 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27706 ave 27706 max 27706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27706 Ave neighs/atom = 238.845 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 : 1433079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433079 -233.66996 -233.66996 31.324029 -8.3810892 -25.845135 128.19831 -233.66996 0 1433100 -233.67039 -233.67039 0.0015908053 -6.606392 -4.5825007 11.193665 -233.67039 0 1433200 -233.67046 -233.67046 -2.5452479 -2.8953464 -1.1450336 -3.5953637 -233.67046 0 1433300 -233.67046 -233.67046 0.18326771 0.24117427 0.16972118 0.13890766 -233.67046 0 1433400 -233.67046 -233.67046 0.014878019 -0.14747861 -0.07731205 0.26942471 -233.67046 0 1433500 -233.67046 -233.67046 -0.073197378 0.068814456 0.056284929 -0.34469152 -233.67046 0 1433600 -233.67046 -233.67046 -0.0019718503 -0.0040846286 0.00038580707 -0.0022167294 -233.67046 0 1433700 -233.67046 -233.67046 0.0089016655 -0.011048595 0.0097381402 0.028015451 -233.67046 0 1433800 -233.67046 -233.67046 -0.001400011 -0.0014400067 -0.0015373533 -0.0012226729 -233.67046 0 1433900 -233.67046 -233.67046 -2.8775754e-06 -4.4676349e-06 -4.1030222e-06 -6.2068932e-08 -233.67046 0 1434000 -233.67046 -233.67046 -2.0658373e-09 5.5153822e-09 -1.0118251e-08 -1.5946431e-09 -233.67046 0 1434063 -233.67046 -233.67046 2.8392121e-10 3.8783143e-10 2.9692968e-10 1.6700253e-10 -233.67046 0 Loop time of 13.3955 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.669963105 -233.670457998 -233.670457998 Force two-norm initial, final = 0.294681 1.72305e-12 Force max component initial, final = 0.279834 8.46667e-13 Final line search alpha, max atom move = 1 8.46667e-13 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.761 | 11.761 | 11.761 | 0.0 | 87.80 Neigh | 0.3247 | 0.3247 | 0.3247 | 0.0 | 2.42 Comm | 0.44133 | 0.44133 | 0.44133 | 0.0 | 3.29 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.0019834 | 0.0019834 | 0.0019834 | 0.0 | 0.01 Other | | 0.8657 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27688 ave 27688 max 27688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27688 Ave neighs/atom = 238.69 Neighbor list builds = 57 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434063 -233.60904 -233.60904 57.024082 -53.407841 -13.583271 238.06336 -233.60904 0 1434100 -233.61059 -233.61059 15.310852 5.4042008 0.66944182 39.858913 -233.61059 0 1434200 -233.61068 -233.61068 0.51216152 0.2657761 0.53941215 0.73129631 -233.61068 0 1434300 -233.61068 -233.61068 -0.030871914 -0.70226438 0.20735809 0.40229054 -233.61068 0 1434400 -233.61068 -233.61068 -0.055333064 -0.64591534 0.17458281 0.30533334 -233.61068 0 1434500 -233.61068 -233.61068 0.00071273724 0.0002242685 0.00083996338 0.0010739798 -233.61068 0 1434600 -233.61068 -233.61068 1.207231e-05 2.2338548e-05 3.3034905e-05 -1.9156524e-05 -233.61068 0 1434700 -233.61068 -233.61068 -2.7764841e-07 -4.795519e-07 -5.0866297e-08 -3.0252703e-07 -233.61068 0 1434748 -233.61068 -233.61068 3.7136479e-09 5.8477097e-09 -4.0290167e-10 5.6961356e-09 -233.61068 0 Loop time of 9.63891 on 1 procs for 685 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.609042593 -233.610677746 -233.610677746 Force two-norm initial, final = 0.54893 4.53447e-11 Force max component initial, final = 0.519691 1.27691e-11 Final line search alpha, max atom move = 1 1.27691e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2152 | 8.2152 | 8.2152 | 0.0 | 85.23 Neigh | 0.55237 | 0.55237 | 0.55237 | 0.0 | 5.73 Comm | 0.14939 | 0.14939 | 0.14939 | 0.0 | 1.55 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.038212 | 0.038212 | 0.038212 | 0.0 | 0.40 Other | | 0.6835 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27680 ave 27680 max 27680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27680 Ave neighs/atom = 238.621 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 : 1434748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434748 -233.52691 -233.52691 79.679731 -95.164979 3.0706981 331.13347 -233.52691 0 1434800 -233.52972 -233.52972 -13.415854 -49.997832 -18.22142 27.971689 -233.52972 0 1434900 -233.52989 -233.52989 2.0743977 6.7833784 -9.3402978 8.7801124 -233.52989 0 1435000 -233.5299 -233.5299 -0.011068797 -0.012989498 -0.12303614 0.10281925 -233.5299 0 1435100 -233.5299 -233.5299 0.0052578113 -0.058933214 0.027135424 0.047571224 -233.5299 0 1435200 -233.5299 -233.5299 -0.004597329 -0.0054157924 -0.0030486464 -0.0053275481 -233.5299 0 1435269 -233.5299 -233.5299 0.001374703 0.0028043156 0.0019554032 -0.00063560977 -233.5299 0 Loop time of 7.56735 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.526912852 -233.529897751 -233.529897751 Force two-norm initial, final = 0.772788 7.60283e-06 Force max component initial, final = 0.722973 6.12527e-06 Final line search alpha, max atom move = 1 6.12527e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2209 | 6.2209 | 6.2209 | 0.0 | 82.21 Neigh | 0.60243 | 0.60243 | 0.60243 | 0.0 | 7.96 Comm | 0.18679 | 0.18679 | 0.18679 | 0.0 | 2.47 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.01 Other | | 0.556 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 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 : 1435269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435269 -233.43196 -233.43196 97.2345 -122.32263 14.803002 399.22313 -233.43196 0 1435300 -233.43567 -233.43567 3.3032541 22.783997 8.0733761 -20.94761 -233.43567 0 1435400 -233.43609 -233.43609 10.634415 3.7080389 21.383744 6.8114605 -233.43609 0 1435500 -233.4361 -233.4361 -0.24751617 1.1593099 -1.6548176 -0.24704079 -233.4361 0 1435600 -233.4361 -233.4361 0.023994471 -0.14318133 0.5018415 -0.28667676 -233.4361 0 1435700 -233.4361 -233.4361 0.0015732776 0.00086991749 -0.00081285616 0.0046627714 -233.4361 0 1435800 -233.4361 -233.4361 0.00059399481 0.00056251397 0.0003613657 0.00085810475 -233.4361 0 1435900 -233.4361 -233.4361 3.8633065e-05 8.3720664e-06 8.2217226e-05 2.5309904e-05 -233.4361 0 1436000 -233.4361 -233.4361 3.5839805e-08 6.9226588e-07 -7.9432374e-07 2.0957727e-07 -233.4361 0 1436100 -233.4361 -233.4361 -7.7821715e-10 6.8536826e-09 -6.1348671e-09 -3.053467e-09 -233.4361 0 1436200 -233.4361 -233.4361 -1.5605204e-08 -1.8888352e-08 -3.9081617e-09 -2.4019098e-08 -233.4361 0 1436232 -233.4361 -233.4361 -1.6884791e-09 -9.5127473e-10 -3.8537156e-09 -2.6044684e-10 -233.4361 0 Loop time of 13.5013 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.431962218 -233.43610165 -233.43610165 Force two-norm initial, final = 0.93582 1.15533e-11 Force max component initial, final = 0.871818 8.41718e-12 Final line search alpha, max atom move = 1 8.41718e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.681 | 11.681 | 11.681 | 0.0 | 86.52 Neigh | 0.69489 | 0.69489 | 0.69489 | 0.0 | 5.15 Comm | 0.29785 | 0.29785 | 0.29785 | 0.0 | 2.21 Output | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.00 Modify | 0.02238 | 0.02238 | 0.02238 | 0.0 | 0.17 Other | | 0.8046 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 123 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436232 -233.33261 -233.33261 106.40782 -132.47848 23.667113 428.03481 -233.33261 0 1436300 -233.33716 -233.33716 7.2462785 10.491186 20.349592 -9.1019424 -233.33716 0 1436400 -233.33728 -233.33728 -0.26571736 -0.57696214 -0.10479879 -0.11539117 -233.33728 0 1436500 -233.33728 -233.33728 -0.20546589 -0.24734504 -0.16785402 -0.2011986 -233.33728 0 1436600 -233.33728 -233.33728 -0.12780218 -0.70803183 0.34077057 -0.016145272 -233.33728 0 1436700 -233.33728 -233.33728 -0.15356238 -0.1942608 -0.18433289 -0.082093443 -233.33728 0 1436800 -233.33728 -233.33728 0.0086300224 -0.0045035513 -0.0077914732 0.038185092 -233.33728 0 1436900 -233.33728 -233.33728 0.20129532 0.18728054 0.10098431 0.31562111 -233.33728 0 1437000 -233.33728 -233.33728 -0.023825402 -0.018639601 -0.10352511 0.050688506 -233.33728 0 1437100 -233.33728 -233.33728 0.0010901717 0.0057004958 0.0052885055 -0.0077184862 -233.33728 0 1437200 -233.33728 -233.33728 -0.0074031174 -0.00980062 -0.0049348176 -0.0074739145 -233.33728 0 1437300 -233.33728 -233.33728 -0.020188009 -0.021480976 -0.023297836 -0.015785216 -233.33728 0 1437400 -233.33728 -233.33728 -0.00042025248 9.051572e-05 -0.0047213513 0.0033700782 -233.33728 0 1437500 -233.33728 -233.33728 6.3562946e-05 0.00011892752 -5.5233161e-05 0.00012699448 -233.33728 0 1437600 -233.33728 -233.33728 3.327522e-05 5.1741424e-05 3.5974676e-05 1.2109561e-05 -233.33728 0 1437700 -233.33728 -233.33728 -4.5535036e-09 6.3167937e-08 1.2187991e-07 -1.9870836e-07 -233.33728 0 1437702 -233.33728 -233.33728 -8.7228645e-07 -9.1705125e-07 -8.7904125e-07 -8.2076684e-07 -233.33728 0 Loop time of 20.2949 on 1 procs for 1470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.332613332 -233.337278022 -233.337278022 Force two-norm initial, final = 1.00478 3.3595e-09 Force max component initial, final = 0.934982 2.00425e-09 Final line search alpha, max atom move = 1 2.00425e-09 Iterations, force evaluations = 1470 2940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.89 | 17.89 | 17.89 | 0.0 | 88.15 Neigh | 0.47267 | 0.47267 | 0.47267 | 0.0 | 2.33 Comm | 0.55349 | 0.55349 | 0.55349 | 0.0 | 2.73 Output | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.00 Modify | 0.043859 | 0.043859 | 0.043859 | 0.0 | 0.22 Other | | 1.334 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 Neighbor list builds = 116 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 : 1437702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437702 -233.38644 -233.38644 -48.633772 0.48361289 52.929114 -199.31404 -233.38644 0 1437800 -233.38753 -233.38753 0.98316899 0.92468445 -3.4202273 5.4450498 -233.38753 0 1437900 -233.38756 -233.38756 -0.65444405 -1.5620647 -0.9346906 0.53342317 -233.38756 0 1438000 -233.38756 -233.38756 -0.05171664 -0.33549474 -0.33618752 0.51653235 -233.38756 0 1438100 -233.38756 -233.38756 0.19194103 0.028784487 0.5471352 -9.6611874e-05 -233.38756 0 1438200 -233.38756 -233.38756 1.7731673e-05 0.0014889667 0.00048277959 -0.0019185513 -233.38756 0 1438300 -233.38756 -233.38756 0.0016758022 0.0017674501 -0.0032103228 0.0064702794 -233.38756 0 1438400 -233.38756 -233.38756 -8.1102804e-06 -1.7970474e-05 1.0263329e-05 -1.6623696e-05 -233.38756 0 1438500 -233.38756 -233.38756 1.2945403e-08 2.1412353e-08 1.0161412e-08 7.2624434e-09 -233.38756 0 1438519 -233.38756 -233.38756 -2.7725013e-09 1.6746532e-09 -4.2693226e-09 -5.7228346e-09 -233.38756 0 Loop time of 11.6152 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 = -233.38644137 -233.387557898 -233.387557898 Force two-norm initial, final = 0.4626 1.78692e-11 Force max component initial, final = 0.435506 1.25053e-11 Final line search alpha, max atom move = 1 1.25053e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9966 | 9.9966 | 9.9966 | 0.0 | 86.06 Neigh | 0.57947 | 0.57947 | 0.57947 | 0.0 | 4.99 Comm | 0.28925 | 0.28925 | 0.28925 | 0.0 | 2.49 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0016754 | 0.0016754 | 0.0016754 | 0.0 | 0.01 Other | | 0.7479 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 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 : 1438519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438519 -233.29092 -233.29092 98.179527 -144.32536 36.19299 402.67095 -233.29092 0 1438600 -233.29492 -233.29492 -0.8633541 -0.88903125 -2.1784698 0.47743877 -233.29492 0 1438700 -233.29498 -233.29498 0.01589612 1.6652515 0.12057832 -1.7381415 -233.29498 0 1438800 -233.29498 -233.29498 -0.49417825 -1.1060079 0.30958673 -0.68611361 -233.29498 0 1438900 -233.29498 -233.29498 -0.4722363 -1.2695002 -0.014597001 -0.13261167 -233.29498 0 1439000 -233.29498 -233.29498 -0.014764455 -0.020351247 0.028400957 -0.052343076 -233.29498 0 1439100 -233.29498 -233.29498 -0.00011441687 -0.00028382588 -1.0785506e-05 -4.8639219e-05 -233.29498 0 1439200 -233.29498 -233.29498 -9.3897192e-08 -6.5054685e-07 -2.6629451e-06 3.0318003e-06 -233.29498 0 1439300 -233.29498 -233.29498 3.7315889e-09 1.7910496e-08 1.8713859e-08 -2.5429588e-08 -233.29498 0 1439355 -233.29498 -233.29498 -3.07163e-09 -2.2337386e-09 -3.5764256e-09 -3.4047257e-09 -233.29498 0 Loop time of 11.7122 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 = -233.290918939 -233.294980393 -233.294980393 Force two-norm initial, final = 0.960514 1.76225e-11 Force max component initial, final = 0.879712 7.8147e-12 Final line search alpha, max atom move = 1 7.8147e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.109 | 10.109 | 10.109 | 0.0 | 86.31 Neigh | 0.5671 | 0.5671 | 0.5671 | 0.0 | 4.84 Comm | 0.17513 | 0.17513 | 0.17513 | 0.0 | 1.50 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.001672 | 0.001672 | 0.001672 | 0.0 | 0.01 Other | | 0.8587 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27633 ave 27633 max 27633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27633 Ave neighs/atom = 238.216 Neighbor list builds = 103 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 : 1439355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439355 -233.20422 -233.20422 90.586193 -141.41625 33.688138 379.48669 -233.20422 0 1439400 -233.20769 -233.20769 -11.447642 -3.7497485 -10.935005 -19.658174 -233.20769 0 1439500 -233.20782 -233.20782 0.32405288 -4.0783162 5.1658309 -0.11535603 -233.20782 0 1439600 -233.20782 -233.20782 -0.28327187 -0.55243687 -0.075930902 -0.22144784 -233.20782 0 1439700 -233.20782 -233.20782 0.48764443 0.16134452 0.79716716 0.50442161 -233.20782 0 1439800 -233.20782 -233.20782 0.057370285 -0.57393957 0.36827648 0.37777395 -233.20782 0 1439900 -233.20782 -233.20782 0.0055432385 -0.038777051 0.093785223 -0.038378456 -233.20782 0 1440000 -233.20782 -233.20782 -0.00018930806 0.0086724334 0.0020614213 -0.011301779 -233.20782 0 1440100 -233.20782 -233.20782 0.0016060435 0.009538955 -0.0077519265 0.003031102 -233.20782 0 1440200 -233.20782 -233.20782 4.7009477e-06 5.9338178e-06 4.7972552e-06 3.37177e-06 -233.20782 0 1440300 -233.20782 -233.20782 1.9400461e-07 3.168711e-07 4.7276277e-08 2.1786645e-07 -233.20782 0 1440343 -233.20782 -233.20782 -5.7013666e-09 -6.6931126e-09 -4.2966314e-09 -6.1143558e-09 -233.20782 0 Loop time of 13.7566 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 = -233.204221772 -233.207823845 -233.207823845 Force two-norm initial, final = 0.909232 2.32392e-11 Force max component initial, final = 0.829289 1.46333e-11 Final line search alpha, max atom move = 1 1.46333e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.922 | 11.922 | 11.922 | 0.0 | 86.66 Neigh | 0.61963 | 0.61963 | 0.61963 | 0.0 | 4.50 Comm | 0.37497 | 0.37497 | 0.37497 | 0.0 | 2.73 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.002039 | 0.002039 | 0.002039 | 0.0 | 0.01 Other | | 0.8376 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27763 ave 27763 max 27763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27763 Ave neighs/atom = 239.336 Neighbor list builds = 97 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440343 -233.1275 -233.1275 80.653487 -127.16203 30.174126 338.94836 -233.1275 0 1440400 -233.13027 -233.13027 -1.2920605 1.0450939 10.951589 -15.872864 -233.13027 0 1440500 -233.13035 -233.13035 1.7398122 -0.4527508 3.4120996 2.2600879 -233.13035 0 1440600 -233.13035 -233.13035 1.1637091 0.18329562 1.7615599 1.5462718 -233.13035 0 1440700 -233.13035 -233.13035 2.3797031 3.2468291 0.49722716 3.3950532 -233.13035 0 1440800 -233.13035 -233.13035 0.011802883 0.023131491 0.0087881123 0.003489045 -233.13035 0 1440870 -233.13035 -233.13035 0.00023974963 -0.0027788856 0.00023978545 0.003258349 -233.13035 0 Loop time of 7.60712 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.127502589 -233.130354545 -233.130354545 Force two-norm initial, final = 0.812787 1.00591e-05 Force max component initial, final = 0.740897 7.12171e-06 Final line search alpha, max atom move = 1 7.12171e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3578 | 6.3578 | 6.3578 | 0.0 | 83.58 Neigh | 0.47128 | 0.47128 | 0.47128 | 0.0 | 6.20 Comm | 0.19893 | 0.19893 | 0.19893 | 0.0 | 2.62 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.01 Other | | 0.5778 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27757 ave 27757 max 27757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27757 Ave neighs/atom = 239.284 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440870 -233.06362 -233.06362 67.948102 -105.96782 25.719731 284.0924 -233.06362 0 1440900 -233.06545 -233.06545 0.93878286 -2.9683347 8.4881375 -2.7034542 -233.06545 0 1441000 -233.0656 -233.0656 -3.7198052 -5.2258726 -4.0355266 -1.8980164 -233.0656 0 1441100 -233.06561 -233.06561 0.10462599 0.21741082 -0.55757146 0.65403862 -233.06561 0 1441200 -233.06561 -233.06561 -0.0035329119 -0.010883217 -0.0025847837 0.0028692649 -233.06561 0 1441300 -233.06561 -233.06561 4.3723893e-05 6.2422968e-05 6.5203458e-06 6.2228365e-05 -233.06561 0 1441337 -233.06561 -233.06561 -1.0619787e-06 3.9870823e-05 -4.8847979e-05 5.7912203e-06 -233.06561 0 Loop time of 6.62288 on 1 procs for 467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.063621184 -233.065607208 -233.065607208 Force two-norm initial, final = 0.680893 4.14963e-07 Force max component initial, final = 0.621141 1.06816e-07 Final line search alpha, max atom move = 1 1.06816e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.686 | 5.686 | 5.686 | 0.0 | 85.85 Neigh | 0.3786 | 0.3786 | 0.3786 | 0.0 | 5.72 Comm | 0.21384 | 0.21384 | 0.21384 | 0.0 | 3.23 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.01 Other | | 0.3433 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27750 ave 27750 max 27750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27750 Ave neighs/atom = 239.224 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 : 1441337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441337 -233.01442 -233.01442 57.102812 -76.103247 22.474657 224.93703 -233.01442 0 1441400 -233.01559 -233.01559 3.3774396 6.5968292 -0.81986195 4.3553515 -233.01559 0 1441500 -233.01563 -233.01563 -0.26809939 0.81543388 -0.17630796 -1.4434241 -233.01563 0 1441600 -233.01563 -233.01563 -0.18076052 -0.5847223 0.13842277 -0.09598202 -233.01563 0 1441700 -233.01563 -233.01563 -0.23131975 0.10426738 -0.7443026 -0.053924029 -233.01563 0 1441800 -233.01563 -233.01563 -0.030734213 -0.052974363 0.011661884 -0.05089016 -233.01563 0 1441900 -233.01563 -233.01563 0.033184602 0.098774667 0.0035166256 -0.0027374862 -233.01563 0 1442000 -233.01563 -233.01563 -0.00034611905 -0.00014310875 -0.00028476881 -0.00061047959 -233.01563 0 1442100 -233.01563 -233.01563 9.4161964e-06 -1.959765e-05 1.1558658e-05 3.6287581e-05 -233.01563 0 1442116 -233.01563 -233.01563 1.8593096e-08 1.4160243e-07 9.4200587e-08 -1.8002373e-07 -233.01563 0 Loop time of 10.9187 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 = -233.014419172 -233.01563259 -233.01563259 Force two-norm initial, final = 0.533587 5.44181e-10 Force max component initial, final = 0.491905 3.93672e-10 Final line search alpha, max atom move = 1 3.93672e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4531 | 9.4531 | 9.4531 | 0.0 | 86.58 Neigh | 0.47223 | 0.47223 | 0.47223 | 0.0 | 4.32 Comm | 0.32592 | 0.32592 | 0.32592 | 0.0 | 2.98 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0016034 | 0.0016034 | 0.0016034 | 0.0 | 0.01 Other | | 0.6655 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27754 ave 27754 max 27754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27754 Ave neighs/atom = 239.259 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 : 1442116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442116 -232.98112 -232.98112 36.99223 -57.050413 13.88484 154.14226 -232.98112 0 1442200 -232.98168 -232.98168 0.77208094 0.74686319 0.93999462 0.62938502 -232.98168 0 1442300 -232.98168 -232.98168 0.8486813 1.5161204 0.32992095 0.70000254 -232.98168 0 1442400 -232.98168 -232.98168 -0.15911337 -0.030608262 -0.38337272 -0.063359125 -232.98168 0 1442500 -232.98169 -232.98169 0.20869354 -0.23897277 0.83888435 0.026169039 -232.98169 0 1442600 -232.98169 -232.98169 0.0053197959 0.0012653717 0.0066451398 0.0080488762 -232.98169 0 1442700 -232.98169 -232.98169 0.0018814717 0.00049410344 0.0028388205 0.002311491 -232.98169 0 1442800 -232.98169 -232.98169 0.0007000252 -0.00038498686 1.6604797e-05 0.0024684577 -232.98169 0 1442880 -232.98169 -232.98169 1.72445e-06 7.3982196e-06 1.2193965e-05 -1.4418835e-05 -232.98169 0 Loop time of 10.3803 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.981115603 -232.981685061 -232.981685061 Force two-norm initial, final = 0.368729 1.18257e-07 Force max component initial, final = 0.337146 3.15365e-08 Final line search alpha, max atom move = 1 3.15365e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1628 | 9.1628 | 9.1628 | 0.0 | 88.27 Neigh | 0.25629 | 0.25629 | 0.25629 | 0.0 | 2.47 Comm | 0.30037 | 0.30037 | 0.30037 | 0.0 | 2.89 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.022021 | 0.022021 | 0.022021 | 0.0 | 0.21 Other | | 0.6385 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27772 ave 27772 max 27772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27772 Ave neighs/atom = 239.414 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 : 1442880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442880 -232.96422 -232.96422 18.855673 -28.355333 7.0839105 77.838442 -232.96422 0 1442900 -232.96436 -232.96436 -1.3911112 -1.759396 -1.5929852 -0.82095242 -232.96436 0 1443000 -232.96438 -232.96438 -0.24646246 0.39806998 0.013056032 -1.1505134 -232.96438 0 1443100 -232.96438 -232.96438 0.59803744 0.095415502 0.76453828 0.93415855 -232.96438 0 1443200 -232.96438 -232.96438 -0.27062714 0.044122872 -0.46274933 -0.39325496 -232.96438 0 1443300 -232.96438 -232.96438 -0.015229018 0.0059531059 -0.017405844 -0.034234314 -232.96438 0 1443400 -232.96438 -232.96438 -0.0087910915 -0.015907245 -0.020598908 0.010132878 -232.96438 0 1443500 -232.96438 -232.96438 -0.0041673 0.00075319837 -0.0043767841 -0.0088783144 -232.96438 0 1443518 -232.96438 -232.96438 -0.010049642 -0.0071699534 -0.015478404 -0.0075005694 -232.96438 0 Loop time of 8.7106 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.964224169 -232.964378327 -232.964378327 Force two-norm initial, final = 0.18613 5.12467e-05 Force max component initial, final = 0.170271 3.38603e-05 Final line search alpha, max atom move = 1 3.38603e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6639 | 7.6639 | 7.6639 | 0.0 | 87.98 Neigh | 0.12388 | 0.12388 | 0.12388 | 0.0 | 1.42 Comm | 0.26122 | 0.26122 | 0.26122 | 0.0 | 3.00 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.062482 | 0.062482 | 0.062482 | 0.0 | 0.72 Other | | 0.5989 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27764 ave 27764 max 27764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27764 Ave neighs/atom = 239.345 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 : 1443518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443518 -232.96397 -232.96397 4.8960169 4.2858129 0.83900048 9.5632373 -232.96397 0 1443600 -232.96397 -232.96397 0.18493703 0.33167103 0.4286062 -0.20546615 -232.96397 0 1443700 -232.96397 -232.96397 0.022172519 0.069006876 0.22210362 -0.22459294 -232.96397 0 1443800 -232.96398 -232.96398 -0.020841755 -0.016795829 -0.025488603 -0.020240832 -232.96398 0 1443900 -232.96398 -232.96398 -0.0037445788 -0.0039977878 -0.0040097296 -0.0032262189 -232.96398 0 1444000 -232.96398 -232.96398 -5.7462399e-06 -1.0957622e-05 -3.5024891e-07 -5.9308487e-06 -232.96398 0 1444100 -232.96398 -232.96398 -4.8046082e-08 2.0529908e-08 -1.5458733e-07 -1.0080819e-08 -232.96398 0 1444153 -232.96398 -232.96398 2.427147e-09 5.3603888e-09 2.283442e-09 -3.6238972e-10 -232.96398 0 Loop time of 8.53087 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.963966112 -232.963975016 -232.963975016 Force two-norm initial, final = 0.0251118 1.43538e-11 Force max component initial, final = 0.0209208 1.17266e-11 Final line search alpha, max atom move = 1 1.17266e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6857 | 7.6857 | 7.6857 | 0.0 | 90.09 Neigh | 0.048018 | 0.048018 | 0.048018 | 0.0 | 0.56 Comm | 0.1901 | 0.1901 | 0.1901 | 0.0 | 2.23 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.02 Other | | 0.6055 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27769 ave 27769 max 27769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27769 Ave neighs/atom = 239.388 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 : 1444153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444153 -232.98057 -232.98057 -20.377611 26.101399 -7.5010352 -79.733197 -232.98057 0 1444200 -232.98072 -232.98072 -2.9364218 -1.2615308 -3.5709292 -3.9768053 -232.98072 0 1444300 -232.98072 -232.98072 -0.15775331 0.75861163 0.56988801 -1.8017596 -232.98072 0 1444400 -232.98073 -232.98073 0.23799896 0.72036646 -0.76715795 0.76078836 -232.98073 0 1444500 -232.98073 -232.98073 0.36986514 -0.086031987 0.0070918951 1.1885355 -232.98073 0 1444600 -232.98073 -232.98073 0.024457063 -0.066578541 0.12785924 0.012090495 -232.98073 0 1444700 -232.98073 -232.98073 -0.00047276393 -0.01622993 0.009880245 0.0049313935 -232.98073 0 1444800 -232.98073 -232.98073 -0.00024365112 -0.00015804802 -0.00014708259 -0.00042582274 -232.98073 0 1444900 -232.98073 -232.98073 -2.7870064e-05 -2.3075374e-05 -2.3495961e-05 -3.7038856e-05 -232.98073 0 1445000 -232.98073 -232.98073 1.1959825e-07 1.5661398e-07 1.0123179e-07 1.0094899e-07 -232.98073 0 1445100 -232.98073 -232.98073 7.9495645e-10 6.6357321e-10 1.5919497e-09 1.2934649e-10 -232.98073 0 1445149 -232.98073 -232.98073 -7.3283671e-11 -3.9966943e-10 -9.2324759e-10 1.103066e-09 -232.98073 0 Loop time of 13.5841 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.980569452 -232.980727101 -232.980727101 Force two-norm initial, final = 0.188227 3.7973e-12 Force max component initial, final = 0.174428 2.41315e-12 Final line search alpha, max atom move = 1 2.41315e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.966 | 11.966 | 11.966 | 0.0 | 88.09 Neigh | 0.32212 | 0.32212 | 0.32212 | 0.0 | 2.37 Comm | 0.32226 | 0.32226 | 0.32226 | 0.0 | 2.37 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.00 Modify | 0.022415 | 0.022415 | 0.022415 | 0.0 | 0.17 Other | | 0.9509 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27789 ave 27789 max 27789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27789 Ave neighs/atom = 239.56 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 : 1445149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445149 -233.01376 -233.01376 -35.527175 54.319483 -13.214837 -147.68617 -233.01376 0 1445200 -233.01426 -233.01426 -15.77081 -10.360016 -32.418934 -4.5334804 -233.01426 0 1445300 -233.0143 -233.0143 -1.1055245 -1.2508466 0.54758507 -2.6133121 -233.0143 0 1445400 -233.0143 -233.0143 0.019912764 0.043322204 -0.0021278245 0.018543913 -233.0143 0 1445500 -233.0143 -233.0143 0.003047881 0.0029672001 0.0031385553 0.0030378875 -233.0143 0 1445600 -233.0143 -233.0143 -1.5970853e-05 2.9936199e-05 -5.9962749e-05 -1.7886009e-05 -233.0143 0 1445668 -233.0143 -233.0143 -1.2827756e-07 -2.1887157e-07 -1.4538562e-07 -2.0575503e-08 -233.0143 0 Loop time of 7.48179 on 1 procs for 519 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 = -233.013763371 -233.014304588 -233.014304588 Force two-norm initial, final = 0.353006 2.11573e-09 Force max component initial, final = 0.323065 5.03889e-10 Final line search alpha, max atom move = 1 5.03889e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3518 | 6.3518 | 6.3518 | 0.0 | 84.90 Neigh | 0.49393 | 0.49393 | 0.49393 | 0.0 | 6.60 Comm | 0.17323 | 0.17323 | 0.17323 | 0.0 | 2.32 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.01 Other | | 0.4615 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27799 ave 27799 max 27799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27799 Ave neighs/atom = 239.647 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 : 1445668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445668 -233.06281 -233.06281 -51.166093 76.923233 -18.139955 -212.28156 -233.06281 0 1445700 -233.06388 -233.06388 1.3895035 2.9793029 -0.20431483 1.3935225 -233.06388 0 1445800 -233.06396 -233.06396 -1.4204226 0.14653433 -2.7556533 -1.6521488 -233.06396 0 1445900 -233.06396 -233.06396 -0.047684188 -0.71213905 0.51436305 0.054723434 -233.06396 0 1446000 -233.06396 -233.06396 -0.00078368424 -0.016479945 -0.011663491 0.025792383 -233.06396 0 1446100 -233.06396 -233.06396 -0.001432097 0.00015403313 -0.0030864091 -0.0013639151 -233.06396 0 1446200 -233.06396 -233.06396 0.0013202895 0.0012834419 0.00042853319 0.0022488934 -233.06396 0 1446300 -233.06396 -233.06396 0.0045927959 0.0054241491 0.0051075657 0.0032466729 -233.06396 0 1446400 -233.06396 -233.06396 -0.00038222035 -0.00036670757 -0.00038202045 -0.00039793302 -233.06396 0 1446500 -233.06396 -233.06396 -4.4873109e-08 -1.2296364e-06 7.7851319e-07 3.1650387e-07 -233.06396 0 1446528 -233.06396 -233.06396 3.813778e-08 3.9107052e-07 -4.7792519e-07 2.01268e-07 -233.06396 0 Loop time of 11.8837 on 1 procs for 860 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.062807329 -233.063957499 -233.063957499 Force two-norm initial, final = 0.506624 1.42552e-09 Force max component initial, final = 0.464315 1.04523e-09 Final line search alpha, max atom move = 1 1.04523e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.621 | 10.621 | 10.621 | 0.0 | 89.38 Neigh | 0.34469 | 0.34469 | 0.34469 | 0.0 | 2.90 Comm | 0.29163 | 0.29163 | 0.29163 | 0.0 | 2.45 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.0017047 | 0.0017047 | 0.0017047 | 0.0 | 0.01 Other | | 0.6239 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27824 ave 27824 max 27824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27824 Ave neighs/atom = 239.862 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 : 1446528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446528 -233.1265 -233.1265 -62.432243 98.755334 -16.327463 -269.7246 -233.1265 0 1446600 -233.12835 -233.12835 25.213732 26.546161 16.824723 32.270312 -233.12835 0 1446700 -233.12838 -233.12838 2.021841 2.0049361 1.8475366 2.2130503 -233.12838 0 1446800 -233.12839 -233.12839 1.2396815 3.4691375 1.3410277 -1.0911206 -233.12839 0 1446900 -233.12839 -233.12839 0.14764594 0.21934368 0.10994006 0.11365408 -233.12839 0 1447000 -233.12839 -233.12839 -0.016526481 0.20580044 -0.1406667 -0.11471319 -233.12839 0 1447100 -233.12839 -233.12839 0.0045274691 0.0055636231 0.013715263 -0.0056964789 -233.12839 0 1447200 -233.12839 -233.12839 -0.00015415976 -0.0013680806 -0.00030472381 0.0012103251 -233.12839 0 1447300 -233.12839 -233.12839 2.4562589e-08 3.0389403e-06 3.0790951e-06 -6.0443476e-06 -233.12839 0 1447400 -233.12839 -233.12839 6.6136637e-10 -2.7616056e-09 2.9920636e-09 1.7536411e-09 -233.12839 0 1447500 -233.12839 -233.12839 -7.1136544e-09 -1.5448121e-08 -6.6404062e-09 7.4756447e-10 -233.12839 0 1447525 -233.12839 -233.12839 -1.4461916e-09 -4.2916458e-09 -9.8116438e-10 9.3423535e-10 -233.12839 0 Loop time of 14.331 on 1 procs for 997 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.126503216 -233.128392077 -233.128392077 Force two-norm initial, final = 0.643576 1.05462e-11 Force max component initial, final = 0.589858 9.38222e-12 Final line search alpha, max atom move = 1 9.38222e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.011 | 12.011 | 12.011 | 0.0 | 83.81 Neigh | 0.92795 | 0.92795 | 0.92795 | 0.0 | 6.48 Comm | 0.43337 | 0.43337 | 0.43337 | 0.0 | 3.02 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0019944 | 0.0019944 | 0.0019944 | 0.0 | 0.01 Other | | 0.9564 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27825 ave 27825 max 27825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27825 Ave neighs/atom = 239.871 Neighbor list builds = 170 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447525 -233.20302 -233.20302 -75.67734 118.01769 -20.372454 -324.67726 -233.20302 0 1447600 -233.20569 -233.20569 -1.8413333 0.45644153 -4.420703 -1.5597384 -233.20569 0 1447700 -233.20574 -233.20574 -0.72664929 -0.70109869 0.097312467 -1.5761617 -233.20574 0 1447800 -233.20574 -233.20574 -0.20022019 -0.11062633 0.24131191 -0.73134616 -233.20574 0 1447900 -233.20575 -233.20575 -0.027894991 -0.0017962966 0.11941755 -0.20130622 -233.20575 0 1448000 -233.20575 -233.20575 0.046356275 0.049335134 0.069332572 0.020401119 -233.20575 0 1448100 -233.20575 -233.20575 -0.028291189 -0.062204018 -0.037727592 0.015058043 -233.20575 0 1448200 -233.20575 -233.20575 0.021433073 0.047852168 0.028672446 -0.012225397 -233.20575 0 1448217 -233.20575 -233.20575 0.0098578077 0.024720004 0.02062176 -0.015768341 -233.20575 0 Loop time of 9.92779 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.2030185 -233.205746233 -233.205746233 Force two-norm initial, final = 0.773596 8.08174e-05 Force max component initial, final = 0.709889 5.40264e-05 Final line search alpha, max atom move = 1 5.40264e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4684 | 8.4684 | 8.4684 | 0.0 | 85.30 Neigh | 0.54819 | 0.54819 | 0.54819 | 0.0 | 5.52 Comm | 0.36375 | 0.36375 | 0.36375 | 0.0 | 3.66 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0013721 | 0.0013721 | 0.0013721 | 0.0 | 0.01 Other | | 0.5457 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27821 ave 27821 max 27821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27821 Ave neighs/atom = 239.836 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448217 -233.28948 -233.28948 -87.094497 126.26781 -25.170889 -362.38041 -233.28948 0 1448300 -233.29288 -233.29288 8.3314117 -4.3638582 12.112557 17.245537 -233.29288 0 1448400 -233.29292 -233.29292 -0.60503622 -1.2823019 0.048417521 -0.58122433 -233.29292 0 1448500 -233.29292 -233.29292 0.029065168 -0.17035897 0.44861715 -0.19106268 -233.29292 0 1448600 -233.29292 -233.29292 0.02081819 0.017431537 0.028379575 0.016643459 -233.29292 0 1448700 -233.29292 -233.29292 -0.023257581 -0.021255572 -0.031183482 -0.017333689 -233.29292 0 1448800 -233.29292 -233.29292 -3.634309e-06 -5.9359306e-05 0.0002215544 -0.00017309802 -233.29292 0 1448900 -233.29292 -233.29292 8.6163627e-06 1.722924e-05 -1.1096321e-05 1.9716169e-05 -233.29292 0 1448962 -233.29292 -233.29292 -1.5336743e-05 -1.6058297e-05 -1.6841773e-05 -1.3110161e-05 -233.29292 0 Loop time of 10.6494 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.289479666 -233.292924804 -233.292924804 Force two-norm initial, final = 0.859793 5.86202e-08 Force max component initial, final = 0.792129 3.68079e-08 Final line search alpha, max atom move = 1 3.68079e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0869 | 9.0869 | 9.0869 | 0.0 | 85.33 Neigh | 0.53384 | 0.53384 | 0.53384 | 0.0 | 5.01 Comm | 0.30952 | 0.30952 | 0.30952 | 0.0 | 2.91 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.0015552 | 0.0015552 | 0.0015552 | 0.0 | 0.01 Other | | 0.7174 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 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 : 1448962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448962 -233.3818 -233.3818 -90.699319 132.47312 -28.658868 -375.91221 -233.3818 0 1449000 -233.38536 -233.38536 62.739251 73.562704 62.554871 52.100179 -233.38536 0 1449100 -233.38565 -233.38565 0.23989148 0.20469921 0.23675964 0.27821559 -233.38565 0 1449200 -233.38565 -233.38565 0.010099569 -0.05028774 0.018032156 0.06255429 -233.38565 0 1449300 -233.38565 -233.38565 0.060629152 0.19509076 -0.015313289 0.0021099868 -233.38565 0 1449400 -233.38565 -233.38565 0.028589238 -0.060171773 0.080331982 0.065607504 -233.38565 0 1449500 -233.38565 -233.38565 -0.0027523262 -0.0029155664 -0.002075992 -0.0032654202 -233.38565 0 1449600 -233.38565 -233.38565 0.0010998704 0.0011136036 0.00076918032 0.0014168272 -233.38565 0 1449609 -233.38565 -233.38565 2.7422145e-05 0.00011563039 -2.1711449e-05 -1.1652511e-05 -233.38565 0 Loop time of 9.21034 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.381801813 -233.385650601 -233.385650601 Force two-norm initial, final = 0.893841 4.95692e-07 Force max component initial, final = 0.821485 2.5256e-07 Final line search alpha, max atom move = 1 2.5256e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7697 | 7.7697 | 7.7697 | 0.0 | 84.36 Neigh | 0.48349 | 0.48349 | 0.48349 | 0.0 | 5.25 Comm | 0.28267 | 0.28267 | 0.28267 | 0.0 | 3.07 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.021667 | 0.021667 | 0.021667 | 0.0 | 0.24 Other | | 0.6526 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 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 : 1449609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449609 -233.47438 -233.47438 -86.979849 130.77829 -26.901438 -364.8164 -233.47438 0 1449700 -233.47808 -233.47808 -5.0166568 -12.901042 0.21618661 -2.3651145 -233.47808 0 1449800 -233.47816 -233.47816 -1.7873916 -0.15394817 -3.6430403 -1.5651864 -233.47816 0 1449900 -233.47816 -233.47816 -0.15895118 0.1073605 0.26240646 -0.84662048 -233.47816 0 1450000 -233.47816 -233.47816 0.44444074 0.81183556 0.83371671 -0.31223004 -233.47816 0 1450100 -233.47816 -233.47816 0.10353081 0.13105385 -0.024162611 0.20370119 -233.47816 0 1450200 -233.47816 -233.47816 0.0057486949 0.02213121 0.083219351 -0.088104476 -233.47816 0 1450300 -233.47816 -233.47816 0.033278249 -0.049711704 0.078106852 0.071439601 -233.47816 0 1450400 -233.47816 -233.47816 -0.00018798022 0.00059909529 -0.00026450783 -0.00089852811 -233.47816 0 1450500 -233.47816 -233.47816 -0.0004469959 -0.00064160666 -0.00049982813 -0.0001995529 -233.47816 0 1450600 -233.47816 -233.47816 -2.6937147e-05 3.9154248e-06 -0.00011723209 3.2505222e-05 -233.47816 0 1450700 -233.47816 -233.47816 -4.1737298e-08 -2.4410043e-08 -3.2784366e-08 -6.8017484e-08 -233.47816 0 1450800 -233.47816 -233.47816 1.1104241e-08 9.052698e-08 -2.3847249e-08 -3.3367007e-08 -233.47816 0 1450869 -233.47816 -233.47816 1.5336372e-09 8.1893699e-10 1.9118661e-09 1.8701084e-09 -233.47816 0 Loop time of 17.5848 on 1 procs for 1260 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.474381584 -233.478158911 -233.478158911 Force two-norm initial, final = 0.869596 8.21318e-12 Force max component initial, final = 0.797017 4.17623e-12 Final line search alpha, max atom move = 1 4.17623e-12 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.388 | 15.388 | 15.388 | 0.0 | 87.51 Neigh | 0.6377 | 0.6377 | 0.6377 | 0.0 | 3.63 Comm | 0.42736 | 0.42736 | 0.42736 | 0.0 | 2.43 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.0025747 | 0.0025747 | 0.0025747 | 0.0 | 0.01 Other | | 1.129 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 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 : 1450869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450869 -233.56016 -233.56016 -83.50333 114.36957 -25.177337 -339.70223 -233.56016 0 1450900 -233.5632 -233.5632 14.535992 -36.000508 25.363567 54.244917 -233.5632 0 1451000 -233.56339 -233.56339 -1.5905799 -0.40186023 1.0837832 -5.4536626 -233.56339 0 1451100 -233.56341 -233.56341 0.17111082 -0.09873262 -1.2907299 1.902795 -233.56341 0 1451200 -233.56341 -233.56341 -0.65701918 -0.50142898 -0.47047451 -0.99915406 -233.56341 0 1451300 -233.56342 -233.56342 0.0020924181 -0.047040909 0.013686441 0.039631723 -233.56342 0 1451400 -233.56342 -233.56342 -0.11327464 -0.058183326 -0.29435377 0.012713176 -233.56342 0 1451500 -233.56342 -233.56342 -0.028668371 -0.024045244 0.013284582 -0.075244451 -233.56342 0 1451600 -233.56342 -233.56342 0.0026540124 0.0028674774 0.0062854865 -0.0011909268 -233.56342 0 1451700 -233.56342 -233.56342 0.001079516 -0.0014329212 -0.00034194003 0.0050134093 -233.56342 0 1451800 -233.56342 -233.56342 -0.00021080424 -8.491027e-05 -0.00031083657 -0.00023666589 -233.56342 0 1451900 -233.56342 -233.56342 2.0186314e-08 3.9501526e-08 -1.4860914e-10 2.1206025e-08 -233.56342 0 1452000 -233.56342 -233.56342 1.1090344e-08 -1.1710336e-08 6.5840735e-08 -2.0859367e-08 -233.56342 0 1452100 -233.56342 -233.56342 -1.7490858e-08 -2.1748633e-09 -2.462424e-08 -2.5673471e-08 -233.56342 0 1452118 -233.56342 -233.56342 9.8080401e-10 -8.9841248e-10 4.4842307e-09 -6.4340624e-10 -233.56342 0 Loop time of 17.6893 on 1 procs for 1249 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.560158283 -233.563415737 -233.563415737 Force two-norm initial, final = 0.804072 1.05232e-11 Force max component initial, final = 0.741957 9.79281e-12 Final line search alpha, max atom move = 1 9.79281e-12 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.158 | 15.158 | 15.158 | 0.0 | 85.69 Neigh | 0.81094 | 0.81094 | 0.81094 | 0.0 | 4.58 Comm | 0.44214 | 0.44214 | 0.44214 | 0.0 | 2.50 Output | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.00 Modify | 0.0025752 | 0.0025752 | 0.0025752 | 0.0 | 0.01 Other | | 1.275 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 Neighbor list builds = 152 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452118 -233.63119 -233.63119 -70.973286 89.513737 -27.979053 -274.45454 -233.63119 0 1452200 -233.63337 -233.63337 -1.1902414 -0.74183115 -3.2177921 0.38889919 -233.63337 0 1452300 -233.63341 -233.63341 0.26114289 0.2400844 0.29553605 0.24780823 -233.63341 0 1452400 -233.63341 -233.63341 -0.17346956 -0.19188429 -0.0699737 -0.25855068 -233.63341 0 1452500 -233.63341 -233.63341 0.0031757905 0.0018045636 -0.010339307 0.018062115 -233.63341 0 1452600 -233.63341 -233.63341 0.019205146 0.014909999 0.021107981 0.021597458 -233.63341 0 1452658 -233.63341 -233.63341 0.0011018319 0.0016363495 0.00067746442 0.00099168184 -233.63341 0 Loop time of 7.86326 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.631188599 -233.633408736 -233.633408736 Force two-norm initial, final = 0.649651 4.54278e-06 Force max component initial, final = 0.599306 3.57174e-06 Final line search alpha, max atom move = 1 3.57174e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4273 | 6.4273 | 6.4273 | 0.0 | 81.74 Neigh | 0.58578 | 0.58578 | 0.58578 | 0.0 | 7.45 Comm | 0.31058 | 0.31058 | 0.31058 | 0.0 | 3.95 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.01 Other | | 0.5384 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27680 ave 27680 max 27680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27680 Ave neighs/atom = 238.621 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452658 -233.67948 -233.67948 -45.361564 54.555972 -8.6765748 -181.96409 -233.67948 0 1452700 -233.68043 -233.68043 0.28541906 4.8181615 -3.5086588 -0.45324551 -233.68043 0 1452800 -233.68048 -233.68048 -0.077284685 -0.22085697 -0.38228872 0.37129163 -233.68048 0 1452900 -233.68049 -233.68049 0.032558828 0.58868608 0.95013702 -1.4411466 -233.68049 0 1453000 -233.68049 -233.68049 -0.10852841 -0.25750417 0.18121547 -0.24929651 -233.68049 0 1453100 -233.68049 -233.68049 -0.015918215 -0.053231288 -0.028298113 0.033774755 -233.68049 0 1453200 -233.68049 -233.68049 -0.0037174155 -0.0029172748 -0.013124187 0.0048892153 -233.68049 0 1453300 -233.68049 -233.68049 -0.0004487289 0.00074570636 -0.00032544802 -0.001766445 -233.68049 0 1453385 -233.68049 -233.68049 6.2050419e-05 0.0019827695 -0.00077552219 -0.0010210961 -233.68049 0 Loop time of 10.1703 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.6794807 -233.68048553 -233.68048553 Force two-norm initial, final = 0.426693 5.1727e-06 Force max component initial, final = 0.397262 4.32767e-06 Final line search alpha, max atom move = 1 4.32767e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1047 | 9.1047 | 9.1047 | 0.0 | 89.52 Neigh | 0.46446 | 0.46446 | 0.46446 | 0.0 | 4.57 Comm | 0.20759 | 0.20759 | 0.20759 | 0.0 | 2.04 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.021904 | 0.021904 | 0.021904 | 0.0 | 0.22 Other | | 0.3714 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453385 -233.69882 -233.69882 -18.488242 10.449583 7.2814262 -73.195735 -233.69882 0 1453400 -233.69897 -233.69897 0.98134607 6.805499 -1.7644767 -2.0969841 -233.69897 0 1453500 -233.69901 -233.69901 1.041764 1.5396221 -1.2149458 2.8006158 -233.69901 0 1453600 -233.69901 -233.69901 -1.6763845 -1.7820595 -1.5864717 -1.6606224 -233.69901 0 1453700 -233.69901 -233.69901 0.13060004 -1.0241198 0.87322111 0.5426988 -233.69901 0 1453800 -233.69901 -233.69901 -0.00043290297 -0.014947031 -0.034970515 0.048618838 -233.69901 0 1453900 -233.69901 -233.69901 -0.0283442 -0.055434799 0.030556715 -0.060154515 -233.69901 0 1454000 -233.69901 -233.69901 0.0012072738 0.0011377678 0.0008516722 0.0016323815 -233.69901 0 1454100 -233.69901 -233.69901 3.3426374e-05 4.3663643e-05 3.262649e-05 2.398899e-05 -233.69901 0 1454200 -233.69901 -233.69901 3.7421233e-08 1.3644361e-08 6.0118287e-08 3.850105e-08 -233.69901 0 1454300 -233.69901 -233.69901 9.2252785e-09 2.4722116e-08 4.0001747e-09 -1.046455e-09 -233.69901 0 1454400 -233.69901 -233.69901 -3.0753217e-11 4.2600913e-09 1.8586985e-09 -6.2110495e-09 -233.69901 0 1454403 -233.69901 -233.69901 6.1229919e-10 1.1316893e-09 -1.9352205e-10 8.987303e-10 -233.69901 0 Loop time of 13.9577 on 1 procs for 1018 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 = -233.698824333 -233.699009741 -233.699009741 Force two-norm initial, final = 0.167651 4.13835e-12 Force max component initial, final = 0.159781 2.4702e-12 Final line search alpha, max atom move = 1 2.4702e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.364 | 12.364 | 12.364 | 0.0 | 88.58 Neigh | 0.36608 | 0.36608 | 0.36608 | 0.0 | 2.62 Comm | 0.33154 | 0.33154 | 0.33154 | 0.0 | 2.38 Output | 0.016761 | 0.016761 | 0.016761 | 0.0 | 0.12 Modify | 0.022498 | 0.022498 | 0.022498 | 0.0 | 0.16 Other | | 0.8572 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 52 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 : 1454403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454403 -233.68675 -233.68675 11.924816 -35.933417 22.362618 49.345248 -233.68675 0 1454500 -233.68685 -233.68685 0.014112408 1.812645 -0.63428015 -1.1360276 -233.68685 0 1454600 -233.68685 -233.68685 -0.26835425 -0.50470687 -0.56677535 0.26641946 -233.68685 0 1454700 -233.68685 -233.68685 -0.10065043 0.48628521 0.3169931 -1.1052296 -233.68685 0 1454800 -233.68685 -233.68685 0.26574559 -0.51713027 0.62655075 0.68781629 -233.68685 0 1454900 -233.68685 -233.68685 0.00093476568 -0.019395907 0.10587447 -0.083674262 -233.68685 0 1455000 -233.68685 -233.68685 0.00091909672 0.00095643749 -0.019880086 0.021680939 -233.68685 0 1455100 -233.68685 -233.68685 0.0084355245 0.0077067492 0.0027144836 0.014885341 -233.68685 0 1455200 -233.68685 -233.68685 -4.0030881e-06 0.00029458923 -0.00025741176 -4.9186737e-05 -233.68685 0 1455300 -233.68685 -233.68685 8.1531877e-07 6.2187866e-07 9.757437e-07 8.4833393e-07 -233.68685 0 1455399 -233.68685 -233.68685 1.4286408e-09 -1.0787102e-08 9.5738319e-09 5.4991919e-09 -233.68685 0 Loop time of 13.527 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 = -233.686747172 -233.686852864 -233.686852864 Force two-norm initial, final = 0.145423 4.59073e-11 Force max component initial, final = 0.107712 2.35488e-11 Final line search alpha, max atom move = 1 2.35488e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.183 | 12.183 | 12.183 | 0.0 | 90.06 Neigh | 0.11646 | 0.11646 | 0.11646 | 0.0 | 0.86 Comm | 0.32958 | 0.32958 | 0.32958 | 0.0 | 2.44 Output | 0.0167 | 0.0167 | 0.0167 | 0.0 | 0.12 Modify | 0.002028 | 0.002028 | 0.002028 | 0.0 | 0.01 Other | | 0.8793 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27671 ave 27671 max 27671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27671 Ave neighs/atom = 238.543 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 : 1455399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455399 -233.64547 -233.64547 39.190364 -82.965315 36.318316 164.21809 -233.64547 0 1455400 -233.64553 -233.64553 -30.901144 -43.74544 -14.75169 -34.206302 -233.64553 0 1455500 -233.64626 -233.64626 0.51310382 0.27980493 0.43489841 0.82460812 -233.64626 0 1455600 -233.64626 -233.64626 -0.22583557 -0.14591992 -1.0083588 0.47677203 -233.64626 0 1455700 -233.64626 -233.64626 -0.024372963 -0.035739671 -0.0060120722 -0.031367144 -233.64626 0 1455800 -233.64626 -233.64626 2.0680205e-05 -2.6896244e-05 0.00011648656 -2.7549705e-05 -233.64626 0 1455900 -233.64626 -233.64626 3.7364566e-07 1.9995997e-06 2.3858465e-06 -3.2645092e-06 -233.64626 0 1455901 -233.64626 -233.64626 -5.1164235e-06 -3.6070317e-06 -5.5653609e-06 -6.1768778e-06 -233.64626 0 Loop time of 7.18714 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.645472504 -233.646262568 -233.646262568 Force two-norm initial, final = 0.418853 1.98693e-08 Force max component initial, final = 0.35847 1.34823e-08 Final line search alpha, max atom move = 1 1.34823e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9743 | 5.9743 | 5.9743 | 0.0 | 83.12 Neigh | 0.42269 | 0.42269 | 0.42269 | 0.0 | 5.88 Comm | 0.29351 | 0.29351 | 0.29351 | 0.0 | 4.08 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.01 Other | | 0.4954 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27656 ave 27656 max 27656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27656 Ave neighs/atom = 238.414 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455901 -233.58125 -233.58125 65.567915 -117.7525 48.500964 265.95529 -233.58125 0 1456000 -233.58314 -233.58314 5.928424 10.034157 -13.715256 21.466371 -233.58314 0 1456100 -233.58316 -233.58316 0.95062498 2.0255226 1.6423783 -0.81602592 -233.58316 0 1456200 -233.58316 -233.58316 0.042237328 0.89630795 -0.41335461 -0.35624135 -233.58316 0 1456300 -233.58316 -233.58316 0.027368184 -0.026910429 0.12783661 -0.018821627 -233.58316 0 1456400 -233.58316 -233.58316 0.00085427806 -0.0030588472 0.038938605 -0.033316923 -233.58316 0 1456500 -233.58316 -233.58316 0.00019772253 -0.00096427689 0.0023516853 -0.00079424086 -233.58316 0 1456600 -233.58316 -233.58316 5.1948658e-05 3.8801166e-05 0.00016349046 -4.6445658e-05 -233.58316 0 1456700 -233.58316 -233.58316 -7.0183708e-09 -3.5124013e-08 -2.5071356e-08 3.9140256e-08 -233.58316 0 1456721 -233.58316 -233.58316 2.1743902e-09 5.4705783e-09 7.1328686e-09 -6.0802764e-09 -233.58316 0 Loop time of 11.6527 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 = -233.581249762 -233.583157112 -233.583157112 Force two-norm initial, final = 0.658421 3.5367e-11 Force max component initial, final = 0.58061 1.55727e-11 Final line search alpha, max atom move = 1 1.55727e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.104 | 10.104 | 10.104 | 0.0 | 86.71 Neigh | 0.5599 | 0.5599 | 0.5599 | 0.0 | 4.80 Comm | 0.24448 | 0.24448 | 0.24448 | 0.0 | 2.10 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.0017715 | 0.0017715 | 0.0017715 | 0.0 | 0.02 Other | | 0.7418 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27644 ave 27644 max 27644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27644 Ave neighs/atom = 238.31 Neighbor list builds = 112 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 : 1456721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456721 -233.50244 -233.50244 81.833934 -136.49196 53.866142 328.12762 -233.50244 0 1456800 -233.50528 -233.50528 9.6401672 27.50329 14.240144 -12.822933 -233.50528 0 1456900 -233.50534 -233.50534 -3.8491021 -6.6769887 -4.7293499 -0.14096762 -233.50534 0 1457000 -233.50535 -233.50535 0.41269099 1.4178767 -0.85784206 0.67803837 -233.50535 0 1457100 -233.50535 -233.50535 -0.077528059 -0.070074403 -0.094276538 -0.068233235 -233.50535 0 1457200 -233.50535 -233.50535 -0.0077204259 -0.0011642225 -0.0014703818 -0.020526673 -233.50535 0 1457300 -233.50535 -233.50535 -0.0015139388 0.0088827158 -0.0067346811 -0.0066898512 -233.50535 0 1457400 -233.50535 -233.50535 -7.7819568e-05 -0.000115617 -8.4254429e-05 -3.3587276e-05 -233.50535 0 1457500 -233.50535 -233.50535 -1.2838632e-09 -9.5326757e-10 4.3547305e-10 -3.3337952e-09 -233.50535 0 1457568 -233.50535 -233.50535 -1.2117401e-08 -2.5538646e-08 -2.6130591e-09 -8.2004978e-09 -233.50535 0 Loop time of 12.2996 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 = -233.502436533 -233.505346727 -233.505346727 Force two-norm initial, final = 0.803338 7.67005e-11 Force max component initial, final = 0.71646 5.57897e-11 Final line search alpha, max atom move = 1 5.57897e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.109 | 10.109 | 10.109 | 0.0 | 82.19 Neigh | 0.94043 | 0.94043 | 0.94043 | 0.0 | 7.65 Comm | 0.46552 | 0.46552 | 0.46552 | 0.0 | 3.78 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.01801 | 0.01801 | 0.01801 | 0.0 | 0.15 Other | | 0.7667 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27633 ave 27633 max 27633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27633 Ave neighs/atom = 238.216 Neighbor list builds = 166 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457568 -233.41736 -233.41736 86.509057 -150.97958 54.346701 356.16005 -233.41736 0 1457600 -233.42046 -233.42046 1.0593824 -13.667319 16.43489 0.41057647 -233.42046 0 1457700 -233.42073 -233.42073 -2.0171666 -5.0692194 4.9297439 -5.9120241 -233.42073 0 1457800 -233.42073 -233.42073 -0.98075564 -0.94160721 -1.0947875 -0.90587218 -233.42073 0 1457900 -233.42073 -233.42073 -0.13861518 -0.34889652 0.42576279 -0.49271181 -233.42073 0 1458000 -233.42073 -233.42073 0.0065270989 0.042203357 -0.059080558 0.036458498 -233.42073 0 1458100 -233.42073 -233.42073 0.047915382 0.078088843 0.10025685 -0.034599545 -233.42073 0 1458200 -233.42073 -233.42073 0.0022111269 0.020380898 -0.0094799836 -0.0042675342 -233.42073 0 1458300 -233.42073 -233.42073 0.0033698909 -0.0026422271 0.0098708498 0.0028810501 -233.42073 0 1458400 -233.42073 -233.42073 1.2603052e-07 -4.0228479e-07 4.2061958e-07 3.5975678e-07 -233.42073 0 1458443 -233.42073 -233.42073 -3.2547832e-08 -4.2927416e-07 5.7363789e-07 -2.4200723e-07 -233.42073 0 Loop time of 12.2261 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.417359136 -233.420732281 -233.420732281 Force two-norm initial, final = 0.873442 1.79816e-09 Force max component initial, final = 0.777841 1.25295e-09 Final line search alpha, max atom move = 1 1.25295e-09 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.585 | 10.585 | 10.585 | 0.0 | 86.57 Neigh | 0.38301 | 0.38301 | 0.38301 | 0.0 | 3.13 Comm | 0.40868 | 0.40868 | 0.40868 | 0.0 | 3.34 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.022153 | 0.022153 | 0.022153 | 0.0 | 0.18 Other | | 0.8272 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27629 ave 27629 max 27629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27629 Ave neighs/atom = 238.181 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 : 1458443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458443 -233.33296 -233.33296 85.494733 -152.88403 51.475823 357.8924 -233.33296 0 1458500 -233.33622 -233.33622 -0.90470109 2.1963887 -5.2912986 0.38080672 -233.33622 0 1458600 -233.33628 -233.33628 -0.35055884 -0.24288549 -0.42704237 -0.38174868 -233.33628 0 1458700 -233.33628 -233.33628 -0.15153175 -0.10796207 -0.17170843 -0.17492477 -233.33628 0 1458800 -233.33628 -233.33628 -0.29777678 -0.67170507 -0.11531547 -0.10630981 -233.33628 0 1458900 -233.33628 -233.33628 0.070325438 0.041362407 0.071638766 0.097975142 -233.33628 0 1459000 -233.33628 -233.33628 -0.016215704 -0.014487975 -0.017799449 -0.016359688 -233.33628 0 1459100 -233.33628 -233.33628 -0.026415312 -0.062358482 -0.015709745 -0.001177709 -233.33628 0 1459200 -233.33628 -233.33628 -6.4329411e-06 -6.4062749e-05 3.0043571e-05 1.4720356e-05 -233.33628 0 1459300 -233.33628 -233.33628 -4.8445186e-09 -7.973614e-09 2.1525422e-09 -8.712484e-09 -233.33628 0 1459400 -233.33628 -233.33628 1.2982554e-09 2.3945267e-09 1.5995152e-09 -9.9275767e-11 -233.33628 0 1459439 -233.33628 -233.33628 -1.56484e-09 -1.4003084e-09 -1.1799561e-09 -2.1142554e-09 -233.33628 0 Loop time of 13.9028 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.332958797 -233.336283382 -233.336283382 Force two-norm initial, final = 0.877771 9.75586e-12 Force max component initial, final = 0.781815 4.61803e-12 Final line search alpha, max atom move = 1 4.61803e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.14 | 12.14 | 12.14 | 0.0 | 87.32 Neigh | 0.69046 | 0.69046 | 0.69046 | 0.0 | 4.97 Comm | 0.26114 | 0.26114 | 0.26114 | 0.0 | 1.88 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.00 Modify | 0.018321 | 0.018321 | 0.018321 | 0.0 | 0.13 Other | | 0.7926 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27638 ave 27638 max 27638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27638 Ave neighs/atom = 238.259 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 : 1459439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459439 -233.25469 -233.25469 79.19434 -144.91651 46.64908 335.85045 -233.25469 0 1459500 -233.25749 -233.25749 -12.79045 -9.4852014 -14.434544 -14.451604 -233.25749 0 1459600 -233.25757 -233.25757 -0.12744817 0.16322056 -0.50002958 -0.045535475 -233.25757 0 1459700 -233.25757 -233.25757 -0.74669016 -1.9200615 2.0820752 -2.4020842 -233.25757 0 1459800 -233.25757 -233.25757 -0.16999319 -0.5893831 0.27851187 -0.19910834 -233.25757 0 1459900 -233.25757 -233.25757 -0.006145895 -0.11139242 0.056928118 0.036026613 -233.25757 0 1459972 -233.25757 -233.25757 0.0069995221 0.0065372811 0.024013405 -0.0095521196 -233.25757 0 Loop time of 7.67257 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.254692655 -233.257573604 -233.257573604 Force two-norm initial, final = 0.824409 8.19901e-05 Force max component initial, final = 0.733843 5.24767e-05 Final line search alpha, max atom move = 1 5.24767e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4697 | 6.4697 | 6.4697 | 0.0 | 84.32 Neigh | 0.5025 | 0.5025 | 0.5025 | 0.0 | 6.55 Comm | 0.2638 | 0.2638 | 0.2638 | 0.0 | 3.44 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.01 Other | | 0.4353 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27770 ave 27770 max 27770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27770 Ave neighs/atom = 239.397 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 : 1459972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459972 -233.18656 -233.18656 72.434467 -126.26196 41.624711 301.94065 -233.18656 0 1460000 -233.18857 -233.18857 -7.0625531 -16.803508 -3.2384326 -1.1457189 -233.18857 0 1460100 -233.18877 -233.18877 -0.91190992 -1.6332463 -8.7914179 7.6889344 -233.18877 0 1460200 -233.1888 -233.1888 0.26384572 1.1889959 -0.32551427 -0.071944505 -233.1888 0 1460300 -233.1888 -233.1888 0.35630789 0.38182101 0.37221351 0.31488916 -233.1888 0 1460400 -233.1888 -233.1888 0.0038549623 0.012249406 0.025744837 -0.026429355 -233.1888 0 1460500 -233.1888 -233.1888 -0.0012769158 -0.013686438 0.03629334 -0.02643765 -233.1888 0 1460600 -233.1888 -233.1888 -0.00068583992 0.0027411036 0.02561236 -0.030410983 -233.1888 0 1460700 -233.1888 -233.1888 -0.0003060826 0.00087896816 0.0015457419 -0.0033429579 -233.1888 0 1460780 -233.1888 -233.1888 -1.0143773e-05 -1.0215073e-05 -9.410077e-06 -1.0806171e-05 -233.1888 0 Loop time of 11.6118 on 1 procs for 808 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.186557525 -233.188798828 -233.188798828 Force two-norm initial, final = 0.737071 4.92821e-08 Force max component initial, final = 0.6599 2.36153e-08 Final line search alpha, max atom move = 1 2.36153e-08 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6181 | 9.6181 | 9.6181 | 0.0 | 82.83 Neigh | 0.80933 | 0.80933 | 0.80933 | 0.0 | 6.97 Comm | 0.25776 | 0.25776 | 0.25776 | 0.0 | 2.22 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.001642 | 0.001642 | 0.001642 | 0.0 | 0.01 Other | | 0.9247 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27765 ave 27765 max 27765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27765 Ave neighs/atom = 239.353 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460780 -233.13139 -233.13139 59.619131 -96.534411 33.750064 241.64174 -233.13139 0 1460800 -233.13269 -233.13269 0.092792498 2.258634 -2.7187366 0.73848012 -233.13269 0 1460900 -233.13286 -233.13286 -0.65873117 -1.2105051 -0.36355702 -0.4021314 -233.13286 0 1461000 -233.13287 -233.13287 0.18159613 -0.095467201 0.22048931 0.41976627 -233.13287 0 1461100 -233.13287 -233.13287 -0.088192516 -0.16671197 -0.12332852 0.025462939 -233.13287 0 1461200 -233.13287 -233.13287 0.00032994604 0.00099207333 -0.0057971797 0.0057949445 -233.13287 0 1461300 -233.13287 -233.13287 -0.00043813184 -5.4317045e-05 0.00014314429 -0.0014032228 -233.13287 0 1461400 -233.13287 -233.13287 3.2298668e-05 2.5691636e-05 3.913644e-05 3.2067927e-05 -233.13287 0 1461500 -233.13287 -233.13287 -4.3405144e-08 -7.6046424e-08 -1.2792063e-08 -4.1376945e-08 -233.13287 0 1461600 -233.13287 -233.13287 -4.1127461e-10 5.4386645e-09 -3.4281053e-09 -3.244383e-09 -233.13287 0 1461700 -233.13287 -233.13287 1.7943642e-10 -5.3096265e-11 2.4881679e-10 3.4258873e-10 -233.13287 0 1461750 -233.13287 -233.13287 4.6935726e-10 9.9168429e-10 -2.4548246e-10 6.6186995e-10 -233.13287 0 Loop time of 13.4068 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.131387043 -233.13286924 -233.13286924 Force two-norm initial, final = 0.58687 3.39529e-12 Force max component initial, final = 0.528228 2.16848e-12 Final line search alpha, max atom move = 1 2.16848e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.828 | 11.828 | 11.828 | 0.0 | 88.23 Neigh | 0.47589 | 0.47589 | 0.47589 | 0.0 | 3.55 Comm | 0.33209 | 0.33209 | 0.33209 | 0.0 | 2.48 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.0019603 | 0.0019603 | 0.0019603 | 0.0 | 0.01 Other | | 0.7681 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27776 ave 27776 max 27776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27776 Ave neighs/atom = 239.448 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 : 1461750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461750 -233.09095 -233.09095 43.621158 -70.146219 23.137608 177.87208 -233.09095 0 1461800 -233.09171 -233.09171 13.370881 52.844016 16.823562 -29.554936 -233.09171 0 1461900 -233.09175 -233.09175 0.40825537 1.1409294 -0.1292033 0.21303997 -233.09175 0 1462000 -233.09175 -233.09175 0.16057352 0.096250262 -0.73509029 1.1205606 -233.09175 0 1462100 -233.09175 -233.09175 -0.20202789 -0.15579283 -0.31607873 -0.1342121 -233.09175 0 1462200 -233.09175 -233.09175 -0.010926372 -0.015449171 -0.014409049 -0.0029208971 -233.09175 0 1462300 -233.09175 -233.09175 0.0034310941 0.00062575408 -0.0046024361 0.014269964 -233.09175 0 1462400 -233.09175 -233.09175 -0.0014540628 -0.00094120723 -0.00054881554 -0.0028721657 -233.09175 0 1462500 -233.09175 -233.09175 -1.8380599e-05 -1.8723699e-05 -1.8508239e-05 -1.790986e-05 -233.09175 0 1462532 -233.09175 -233.09175 -4.5985222e-06 -1.5129945e-05 1.0679602e-05 -9.3452231e-06 -233.09175 0 Loop time of 10.7575 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 = -233.090950863 -233.091747313 -233.091747313 Force two-norm initial, final = 0.430848 4.54817e-08 Force max component initial, final = 0.388899 3.30872e-08 Final line search alpha, max atom move = 1 3.30872e-08 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6098 | 9.6098 | 9.6098 | 0.0 | 89.33 Neigh | 0.27996 | 0.27996 | 0.27996 | 0.0 | 2.60 Comm | 0.18038 | 0.18038 | 0.18038 | 0.0 | 1.68 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0015814 | 0.0015814 | 0.0015814 | 0.0 | 0.01 Other | | 0.6856 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27792 ave 27792 max 27792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27792 Ave neighs/atom = 239.586 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 : 1462532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462532 -233.0663 -233.0663 28.031151 -43.399975 14.683229 112.8102 -233.0663 0 1462600 -233.06661 -233.06661 -5.1798907 -6.6142843 -0.64253876 -8.282849 -233.06661 0 1462700 -233.06662 -233.06662 0.38776211 0.29230538 0.11132985 0.75965108 -233.06662 0 1462800 -233.06662 -233.06662 0.084523817 -0.33938099 0.43222992 0.16072253 -233.06662 0 1462900 -233.06662 -233.06662 0.0061228679 -0.014937194 -0.014877644 0.048183441 -233.06662 0 1463000 -233.06662 -233.06662 -0.012932485 -0.018566208 -0.012698872 -0.007532376 -233.06662 0 1463100 -233.06662 -233.06662 -0.00018384156 -0.00020041246 -7.9537702e-05 -0.00027157453 -233.06662 0 1463196 -233.06662 -233.06662 -9.9297629e-07 8.8637173e-07 -1.7792627e-05 1.3927327e-05 -233.06662 0 Loop time of 9.04046 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 = -233.066303343 -233.066616995 -233.066616995 Force two-norm initial, final = 0.272128 6.98922e-08 Force max component initial, final = 0.24668 3.89091e-08 Final line search alpha, max atom move = 1 3.89091e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1347 | 8.1347 | 8.1347 | 0.0 | 89.98 Neigh | 0.14166 | 0.14166 | 0.14166 | 0.0 | 1.57 Comm | 0.1359 | 0.1359 | 0.1359 | 0.0 | 1.50 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 0.01 Other | | 0.6266 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27818 ave 27818 max 27818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27818 Ave neighs/atom = 239.81 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463196 -233.05795 -233.05795 5.971714 -18.512561 4.0345745 32.393128 -233.05795 0 1463200 -233.05797 -233.05797 13.388679 24.155789 -20.878517 36.888766 -233.05797 0 1463300 -233.05799 -233.05799 0.18814742 0.19869157 0.052620475 0.3131302 -233.05799 0 1463400 -233.05799 -233.05799 0.20308409 0.089444061 0.25762916 0.26217906 -233.05799 0 1463500 -233.05799 -233.05799 -0.056764359 -0.10520057 -0.14214425 0.077051742 -233.05799 0 1463600 -233.05799 -233.05799 -0.029548919 -0.12397659 0.13736068 -0.10203084 -233.05799 0 1463700 -233.05799 -233.05799 -0.00046943221 -0.0001505789 -0.0010803374 -0.00017738035 -233.05799 0 1463800 -233.05799 -233.05799 -3.8205649e-05 2.9911297e-06 -6.6194538e-05 -5.1413538e-05 -233.05799 0 1463829 -233.05799 -233.05799 8.3285104e-06 6.8729906e-06 1.03675e-05 7.7450408e-06 -233.05799 0 Loop time of 8.53274 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.057949337 -233.05799283 -233.05799283 Force two-norm initial, final = 0.0847298 3.56353e-08 Force max component initial, final = 0.0708396 2.26726e-08 Final line search alpha, max atom move = 1 2.26726e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5967 | 7.5967 | 7.5967 | 0.0 | 89.03 Neigh | 0.13512 | 0.13512 | 0.13512 | 0.0 | 1.58 Comm | 0.24718 | 0.24718 | 0.24718 | 0.0 | 2.90 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.01 Other | | 0.5522 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27823 ave 27823 max 27823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27823 Ave neighs/atom = 239.853 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 : 1463829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463829 -233.06622 -233.06622 -6.1071433 17.325753 -1.3931418 -34.254041 -233.06622 0 1463900 -233.06626 -233.06626 -1.8728486 -3.0386414 -2.3769818 -0.20292269 -233.06626 0 1464000 -233.06626 -233.06626 -0.053948201 -0.26116269 -0.056102666 0.15542075 -233.06626 0 1464100 -233.06626 -233.06626 -0.17237306 -0.33639442 -0.24855559 0.06783084 -233.06626 0 1464200 -233.06626 -233.06626 -0.0067686429 0.0032613677 0.065191713 -0.088759009 -233.06626 0 1464300 -233.06626 -233.06626 -0.0080931159 -0.0098511666 -0.0060213099 -0.0084068711 -233.06626 0 1464400 -233.06626 -233.06626 -0.014238672 -0.011362911 -0.019215264 -0.012137843 -233.06626 0 1464500 -233.06626 -233.06626 -0.0017142346 -0.001632161 -0.0022249844 -0.0012855585 -233.06626 0 1464600 -233.06626 -233.06626 0.00048188863 0.00092925397 -0.00073727637 0.0012536883 -233.06626 0 1464700 -233.06626 -233.06626 2.7370295e-07 1.5607888e-07 1.5676165e-07 5.0826831e-07 -233.06626 0 1464800 -233.06626 -233.06626 -6.8498218e-09 -6.8688332e-09 -5.2332463e-09 -8.447386e-09 -233.06626 0 1464886 -233.06626 -233.06626 6.3831969e-10 1.1999161e-09 1.168135e-09 -4.5309201e-10 -233.06626 0 Loop time of 14.1579 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.066223865 -233.066263779 -233.066263779 Force two-norm initial, final = 0.0863682 5.74332e-12 Force max component initial, final = 0.0749107 2.62399e-12 Final line search alpha, max atom move = 1 2.62399e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.758 | 12.758 | 12.758 | 0.0 | 90.11 Neigh | 0.068469 | 0.068469 | 0.068469 | 0.0 | 0.48 Comm | 0.44974 | 0.44974 | 0.44974 | 0.0 | 3.18 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0021508 | 0.0021508 | 0.0021508 | 0.0 | 0.02 Other | | 0.8793 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27821 ave 27821 max 27821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27821 Ave neighs/atom = 239.836 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 : 1464886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464886 -233.091 -233.091 -23.810933 45.491736 -11.121207 -105.80333 -233.091 0 1464900 -233.09123 -233.09123 -1.4544889 -7.4388934 5.3556191 -2.2801923 -233.09123 0 1465000 -233.09128 -233.09128 1.5794564 0.84235193 -0.052127509 3.9481447 -233.09128 0 1465100 -233.09128 -233.09128 0.18279542 -0.30220081 -0.13403164 0.98461873 -233.09128 0 1465200 -233.09129 -233.09129 -0.29271061 -0.30519086 0.24655001 -0.81949099 -233.09129 0 1465300 -233.09129 -233.09129 -0.0003145764 0.0021614517 -0.0016184613 -0.0014867196 -233.09129 0 1465400 -233.09129 -233.09129 -3.9649714e-05 -4.4930727e-05 -4.4466408e-05 -2.9552007e-05 -233.09129 0 1465500 -233.09129 -233.09129 -5.1232774e-08 -1.3134286e-07 3.545625e-07 -3.7691796e-07 -233.09129 0 1465600 -233.09129 -233.09129 9.8924372e-09 5.1205123e-09 9.85633e-09 1.4700469e-08 -233.09129 0 1465633 -233.09129 -233.09129 -1.3259381e-09 -1.1873921e-09 -2.1520521e-10 -2.575217e-09 -233.09129 0 Loop time of 10.3471 on 1 procs for 747 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.090996392 -233.091285974 -233.091285974 Force two-norm initial, final = 0.258715 6.89551e-12 Force max component initial, final = 0.231377 5.6318e-12 Final line search alpha, max atom move = 1 5.6318e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2256 | 9.2256 | 9.2256 | 0.0 | 89.16 Neigh | 0.30889 | 0.30889 | 0.30889 | 0.0 | 2.99 Comm | 0.23645 | 0.23645 | 0.23645 | 0.0 | 2.29 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0015135 | 0.0015135 | 0.0015135 | 0.0 | 0.01 Other | | 0.5743 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27821 ave 27821 max 27821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27821 Ave neighs/atom = 239.836 Neighbor list builds = 61 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 : 1465633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465633 -233.1316 -233.1316 -37.812234 73.620562 -17.617646 -169.43962 -233.1316 0 1465700 -233.13235 -233.13235 0.23496407 -1.1992021 1.0228344 0.88125996 -233.13235 0 1465800 -233.13236 -233.13236 0.1018472 -0.2367308 0.75412975 -0.21185734 -233.13236 0 1465900 -233.13236 -233.13236 0.45449366 0.13055675 1.1171062 0.115818 -233.13236 0 1466000 -233.13236 -233.13236 -0.40325946 1.3475895 -1.3896525 -1.1677154 -233.13236 0 1466100 -233.13236 -233.13236 -0.027863129 -0.033380558 -0.024758871 -0.025449957 -233.13236 0 1466200 -233.13236 -233.13236 -0.015977398 -0.012502034 -0.0032358328 -0.032194327 -233.13236 0 1466300 -233.13236 -233.13236 -0.03066679 -0.035467405 -0.018041223 -0.038491743 -233.13236 0 1466400 -233.13236 -233.13236 0.00039235208 -0.0008895518 -0.001340356 0.003406964 -233.13236 0 1466500 -233.13236 -233.13236 -6.8998238e-08 2.0193218e-08 8.6274502e-07 -1.089933e-06 -233.13236 0 1466579 -233.13236 -233.13236 -9.1915682e-09 -2.2963953e-08 -5.6673201e-09 1.056569e-09 -233.13236 0 Loop time of 12.8489 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.131597497 -233.132361613 -233.132361613 Force two-norm initial, final = 0.415033 5.93527e-11 Force max component initial, final = 0.370512 5.02044e-11 Final line search alpha, max atom move = 1 5.02044e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.512 | 11.512 | 11.512 | 0.0 | 89.60 Neigh | 0.23159 | 0.23159 | 0.23159 | 0.0 | 1.80 Comm | 0.27016 | 0.27016 | 0.27016 | 0.0 | 2.10 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.00 Modify | 0.0019221 | 0.0019221 | 0.0019221 | 0.0 | 0.01 Other | | 0.8328 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27834 ave 27834 max 27834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27834 Ave neighs/atom = 239.948 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 : 1466579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466579 -233.18685 -233.18685 -56.11631 91.823163 -31.612728 -228.55937 -233.18685 0 1466600 -233.18812 -233.18812 18.094855 10.509933 24.605712 19.168919 -233.18812 0 1466700 -233.18824 -233.18824 3.6620528 2.8649761 5.581622 2.5395604 -233.18824 0 1466800 -233.18825 -233.18825 0.11670855 0.96497096 0.30836115 -0.92320645 -233.18825 0 1466900 -233.18825 -233.18825 0.13347961 0.16027523 0.23340151 0.0067620845 -233.18825 0 1467000 -233.18825 -233.18825 0.00087878251 0.0020391574 0.0048651934 -0.0042680033 -233.18825 0 1467100 -233.18825 -233.18825 0.00034323484 0.00032746757 0.00015105255 0.00055118441 -233.18825 0 1467200 -233.18825 -233.18825 6.4423532e-08 9.4084711e-09 -1.4277731e-08 1.9813986e-07 -233.18825 0 1467297 -233.18825 -233.18825 -1.2255112e-08 -1.2620166e-08 -1.0099672e-08 -1.4045498e-08 -233.18825 0 Loop time of 10.4411 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 = -233.186848082 -233.188254159 -233.188254159 Force two-norm initial, final = 0.555568 4.83319e-11 Force max component initial, final = 0.499728 3.07111e-11 Final line search alpha, max atom move = 1 3.07111e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6766 | 8.6766 | 8.6766 | 0.0 | 83.10 Neigh | 0.80005 | 0.80005 | 0.80005 | 0.0 | 7.66 Comm | 0.30646 | 0.30646 | 0.30646 | 0.0 | 2.94 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0014677 | 0.0014677 | 0.0014677 | 0.0 | 0.01 Other | | 0.6563 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27826 ave 27826 max 27826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27826 Ave neighs/atom = 239.879 Neighbor list builds = 148 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 : 1467297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467297 -233.25493 -233.25493 -71.213168 116.81192 -41.090891 -289.36053 -233.25493 0 1467300 -233.25521 -233.25521 12.298237 -160.06919 146.81261 50.151287 -233.25521 0 1467400 -233.25709 -233.25709 -4.0224772 -8.9233253 -6.5904546 3.4463483 -233.25709 0 1467500 -233.25711 -233.25711 0.56851133 1.1693681 0.48441998 0.05174585 -233.25711 0 1467600 -233.25711 -233.25711 -0.47624374 0.19064014 -0.81248915 -0.8068822 -233.25711 0 1467700 -233.25711 -233.25711 0.022395823 0.035617584 0.01073024 0.020839647 -233.25711 0 1467800 -233.25711 -233.25711 0.0039251986 0.012540719 -0.011411184 0.010646061 -233.25711 0 1467824 -233.25711 -233.25711 0.0019132771 0.0030471062 0.0079342941 -0.0052415689 -233.25711 0 Loop time of 8.03549 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.254932831 -233.257110262 -233.257110262 Force two-norm initial, final = 0.70292 2.21418e-05 Force max component initial, final = 0.632554 1.73424e-05 Final line search alpha, max atom move = 1 1.73424e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5751 | 6.5751 | 6.5751 | 0.0 | 81.83 Neigh | 0.89241 | 0.89241 | 0.89241 | 0.0 | 11.11 Comm | 0.15934 | 0.15934 | 0.15934 | 0.0 | 1.98 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.01 Other | | 0.4073 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27844 ave 27844 max 27844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27844 Ave neighs/atom = 240.034 Neighbor list builds = 166 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467824 -233.33317 -233.33317 -79.597762 129.39533 -45.289186 -322.89943 -233.33317 0 1467900 -233.33592 -233.33592 1.8489836 0.92587194 2.551414 2.0696648 -233.33592 0 1468000 -233.33596 -233.33596 -0.66702952 -0.44897148 -0.49862745 -1.0534896 -233.33596 0 1468100 -233.33596 -233.33596 0.47653979 -0.72801169 1.4806769 0.67695418 -233.33596 0 1468200 -233.33596 -233.33596 -0.51249361 -0.35166839 -0.51988778 -0.66592466 -233.33596 0 1468300 -233.33596 -233.33596 -0.3162493 -0.41114851 -0.33213441 -0.205465 -233.33596 0 1468400 -233.33596 -233.33596 0.1492266 0.30820227 -0.066787283 0.2062648 -233.33596 0 1468500 -233.33596 -233.33596 0.093240461 0.060340559 0.099612477 0.11976835 -233.33596 0 1468600 -233.33596 -233.33596 -0.0091862024 -0.015031113 -0.011548562 -0.00097893223 -233.33596 0 1468700 -233.33596 -233.33596 0.0030545842 -0.0082896194 -0.0067612482 0.02421462 -233.33596 0 1468701 -233.33596 -233.33596 0.010936362 0.032040603 -0.0033803679 0.0041488513 -233.33596 0 Loop time of 12.2355 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.333168436 -233.335963536 -233.335963536 Force two-norm initial, final = 0.783882 7.55593e-05 Force max component initial, final = 0.705717 6.9996e-05 Final line search alpha, max atom move = 1 6.9996e-05 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.656 | 10.656 | 10.656 | 0.0 | 87.09 Neigh | 0.56094 | 0.56094 | 0.56094 | 0.0 | 4.58 Comm | 0.27056 | 0.27056 | 0.27056 | 0.0 | 2.21 Output | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.00 Modify | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 0.01 Other | | 0.7464 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27704 ave 27704 max 27704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27704 Ave neighs/atom = 238.828 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468701 -233.41739 -233.41739 -86.9645 137.21032 -50.071104 -348.03271 -233.41739 0 1468800 -233.42061 -233.42061 -5.4824643 -4.3146465 8.1573322 -20.290079 -233.42061 0 1468900 -233.42064 -233.42064 0.030037828 0.22707866 -0.19248165 0.055516476 -233.42064 0 1469000 -233.42064 -233.42064 -0.11905821 0.079519193 -0.70856636 0.27187254 -233.42064 0 1469100 -233.42064 -233.42064 0.015742044 -0.036720022 0.12062933 -0.036683178 -233.42064 0 1469200 -233.42064 -233.42064 0.0010002437 -0.0018262956 0.0035581216 0.0012689052 -233.42064 0 1469300 -233.42064 -233.42064 0.0014678081 0.0012396533 0.0054388893 -0.0022751185 -233.42064 0 1469400 -233.42064 -233.42064 5.282166e-05 -0.00014177238 7.4078869e-05 0.0002261585 -233.42064 0 1469500 -233.42064 -233.42064 -2.190441e-09 -6.2059051e-11 -3.185574e-09 -3.3236898e-09 -233.42064 0 1469519 -233.42064 -233.42064 -7.972529e-09 -4.9174173e-09 -7.0346354e-09 -1.1965534e-08 -233.42064 0 Loop time of 11.4077 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.417390493 -233.420637152 -233.420637152 Force two-norm initial, final = 0.843009 3.8046e-11 Force max component initial, final = 0.760465 2.61482e-11 Final line search alpha, max atom move = 1 2.61482e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5072 | 9.5072 | 9.5072 | 0.0 | 83.34 Neigh | 0.54362 | 0.54362 | 0.54362 | 0.0 | 4.77 Comm | 0.34874 | 0.34874 | 0.34874 | 0.0 | 3.06 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0017118 | 0.0017118 | 0.0017118 | 0.0 | 0.02 Other | | 1.006 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27687 ave 27687 max 27687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27687 Ave neighs/atom = 238.681 Neighbor list builds = 91 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 : 1469519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469519 -233.50221 -233.50221 -82.762656 140.1684 -51.237843 -337.21852 -233.50221 0 1469600 -233.50537 -233.50537 -1.3174796 -11.632598 12.847099 -5.1669396 -233.50537 0 1469700 -233.50543 -233.50543 2.7214688 7.7659458 -3.193705 3.5921654 -233.50543 0 1469800 -233.50543 -233.50543 0.89881224 1.4582367 -0.053594181 1.2917942 -233.50543 0 1469900 -233.50543 -233.50543 0.052696315 0.12347512 -0.016627841 0.051241662 -233.50543 0 1470000 -233.50543 -233.50543 -2.7858902e-05 0.00057108347 -0.00068945666 3.4796485e-05 -233.50543 0 1470100 -233.50543 -233.50543 2.7215603e-05 3.9156412e-05 1.4732973e-05 2.7757423e-05 -233.50543 0 1470200 -233.50543 -233.50543 3.9887822e-09 3.7967779e-07 4.4268892e-08 -4.1198034e-07 -233.50543 0 1470300 -233.50543 -233.50543 1.039895e-09 -2.7555619e-09 -4.3133698e-09 1.0188617e-08 -233.50543 0 1470391 -233.50543 -233.50543 5.9888429e-10 8.9936109e-10 1.5881935e-09 -6.9090176e-10 -233.50543 0 Loop time of 12.1495 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 = -233.502209809 -233.505429361 -233.505429361 Force two-norm initial, final = 0.824193 6.39718e-12 Force max component initial, final = 0.736648 3.46898e-12 Final line search alpha, max atom move = 1 3.46898e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.44 | 10.44 | 10.44 | 0.0 | 85.93 Neigh | 0.49417 | 0.49417 | 0.49417 | 0.0 | 4.07 Comm | 0.28281 | 0.28281 | 0.28281 | 0.0 | 2.33 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.022247 | 0.022247 | 0.022247 | 0.0 | 0.18 Other | | 0.9096 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27679 ave 27679 max 27679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27679 Ave neighs/atom = 238.612 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 : 1470391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470391 -233.58064 -233.58064 -73.704995 132.14786 -49.666346 -303.5965 -233.58064 0 1470400 -233.58253 -233.58253 -28.917588 13.045258 98.045346 -197.84337 -233.58253 0 1470500 -233.58333 -233.58333 2.4139138 3.2037821 -0.25065553 4.2886148 -233.58333 0 1470600 -233.58334 -233.58334 -0.27067752 -0.99039278 0.58401002 -0.40564981 -233.58334 0 1470700 -233.58334 -233.58334 0.041880889 0.14853745 -0.12332851 0.10043373 -233.58334 0 1470800 -233.58334 -233.58334 0.020594935 0.043733366 0.083873874 -0.065822435 -233.58334 0 1470900 -233.58334 -233.58334 -0.00021568413 -0.00020518162 -0.00025646841 -0.00018540237 -233.58334 0 1471000 -233.58334 -233.58334 -1.864114e-07 1.150784e-05 -6.6946013e-06 -5.3724731e-06 -233.58334 0 1471047 -233.58334 -233.58334 -3.7307899e-07 -3.114773e-07 -4.2699112e-07 -3.8076854e-07 -233.58334 0 Loop time of 9.21474 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.580637393 -233.583337878 -233.583337878 Force two-norm initial, final = 0.748522 1.86671e-09 Force max component initial, final = 0.663042 9.32455e-10 Final line search alpha, max atom move = 1 9.32455e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8727 | 7.8727 | 7.8727 | 0.0 | 85.44 Neigh | 0.40757 | 0.40757 | 0.40757 | 0.0 | 4.42 Comm | 0.29476 | 0.29476 | 0.29476 | 0.0 | 3.20 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.021737 | 0.021737 | 0.021737 | 0.0 | 0.24 Other | | 0.6177 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 85 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471047 -233.6446 -233.6446 -61.508629 109.38495 -44.336206 -249.57463 -233.6446 0 1471100 -233.64628 -233.64628 -9.8239053 -25.664208 6.4904536 -10.297961 -233.64628 0 1471200 -233.64642 -233.64642 -0.80740398 -1.0911481 -1.9928793 0.66181545 -233.64642 0 1471300 -233.64642 -233.64642 0.36762018 -0.56467848 0.808827 0.85871201 -233.64642 0 1471400 -233.64642 -233.64642 0.038094917 0.39017933 -0.095173203 -0.18072137 -233.64642 0 1471500 -233.64642 -233.64642 0.0001212727 -4.0720959e-05 -2.8490991e-05 0.00043303005 -233.64642 0 1471600 -233.64642 -233.64642 4.3659222e-06 1.3817115e-05 4.9871877e-06 -5.7065357e-06 -233.64642 0 1471700 -233.64642 -233.64642 8.9433431e-07 5.4192413e-08 7.4739986e-07 1.8814107e-06 -233.64642 0 1471800 -233.64642 -233.64642 -8.141282e-09 4.2760118e-08 -9.1038144e-08 2.385418e-08 -233.64642 0 1471900 -233.64642 -233.64642 5.0108704e-09 -3.9771278e-09 9.6872167e-09 9.3225222e-09 -233.64642 0 1471965 -233.64642 -233.64642 5.5969145e-09 1.1789433e-09 9.3727402e-09 6.2390602e-09 -233.64642 0 Loop time of 12.6958 on 1 procs for 918 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.644601672 -233.646420062 -233.646420062 Force two-norm initial, final = 0.616833 2.55085e-11 Force max component initial, final = 0.544948 2.04643e-11 Final line search alpha, max atom move = 1 2.04643e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.07 | 11.07 | 11.07 | 0.0 | 87.20 Neigh | 0.53322 | 0.53322 | 0.53322 | 0.0 | 4.20 Comm | 0.26433 | 0.26433 | 0.26433 | 0.0 | 2.08 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.0019355 | 0.0019355 | 0.0019355 | 0.0 | 0.02 Other | | 0.8257 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471965 -233.68617 -233.68617 -38.656411 79.166264 -38.064251 -157.07124 -233.68617 0 1472000 -233.68688 -233.68688 -3.2091583 8.4990618 -12.226533 -5.9000031 -233.68688 0 1472100 -233.68694 -233.68694 0.05546308 -2.1457045 -1.1240226 3.4361164 -233.68694 0 1472200 -233.68694 -233.68694 -0.61972137 -0.46824399 -0.61302662 -0.77789351 -233.68694 0 1472300 -233.68694 -233.68694 -0.46792022 -0.41054052 -0.40855367 -0.58466646 -233.68694 0 1472400 -233.68694 -233.68694 -0.17206482 -0.38394654 -0.077609966 -0.054637956 -233.68694 0 1472500 -233.68694 -233.68694 -0.0095345984 -0.014384751 -0.0090208253 -0.005198219 -233.68694 0 1472600 -233.68694 -233.68694 -0.00045053522 -0.00078050273 -0.00014876834 -0.0004223346 -233.68694 0 1472700 -233.68694 -233.68694 0.0011965504 0.001226376 0.0011409581 0.001222317 -233.68694 0 1472800 -233.68694 -233.68694 2.273909e-09 1.3029668e-08 1.3313091e-08 -1.9521032e-08 -233.68694 0 1472900 -233.68694 -233.68694 -5.0504141e-09 -5.4553449e-09 -1.1617818e-08 1.9219209e-09 -233.68694 0 1472922 -233.68694 -233.68694 -1.0137932e-09 -1.6366365e-09 -1.2879619e-09 -1.1678126e-10 -233.68694 0 Loop time of 13.0894 on 1 procs for 957 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.6861661 -233.68694126 -233.68694126 Force two-norm initial, final = 0.402137 4.93299e-12 Force max component initial, final = 0.342909 3.57203e-12 Final line search alpha, max atom move = 1 3.57203e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.285 | 11.285 | 11.285 | 0.0 | 86.22 Neigh | 0.48533 | 0.48533 | 0.48533 | 0.0 | 3.71 Comm | 0.36354 | 0.36354 | 0.36354 | 0.0 | 2.78 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.022263 | 0.022263 | 0.022263 | 0.0 | 0.17 Other | | 0.9325 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27680 ave 27680 max 27680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27680 Ave neighs/atom = 238.621 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 : 1472922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472922 -233.69906 -233.69906 -13.625604 35.925313 -25.51258 -51.289544 -233.69906 0 1473000 -233.69917 -233.69917 -0.50218906 -0.94730439 -0.82160328 0.26234051 -233.69917 0 1473100 -233.69917 -233.69917 -0.40531235 -0.29208099 -0.80897545 -0.11488061 -233.69917 0 1473200 -233.69917 -233.69917 -0.22244925 -0.3575898 0.25989011 -0.56964807 -233.69917 0 1473300 -233.69917 -233.69917 1.6671658 1.1442581 3.0135734 0.84366573 -233.69917 0 1473400 -233.69917 -233.69917 -0.073788514 0.0064007105 -0.28523319 0.057466932 -233.69917 0 1473500 -233.69917 -233.69917 -0.0025947102 -0.014070654 0.0019422245 0.0043442993 -233.69917 0 1473600 -233.69917 -233.69917 -0.0088265941 -0.014009785 -0.0022821066 -0.010187891 -233.69917 0 1473700 -233.69917 -233.69917 0.00061278174 0.00057812374 0.00066831239 0.00059190908 -233.69917 0 1473800 -233.69917 -233.69917 1.0648175e-05 1.1437343e-05 9.3937314e-06 1.111345e-05 -233.69917 0 1473900 -233.69917 -233.69917 4.3664368e-08 7.6516331e-08 1.7095323e-08 3.738145e-08 -233.69917 0 1474000 -233.69917 -233.69917 -4.0725391e-09 6.5924952e-09 -1.3853499e-08 -4.9566135e-09 -233.69917 0 1474059 -233.69917 -233.69917 -3.3288487e-10 -2.8201595e-09 2.4301024e-10 1.5784946e-09 -233.69917 0 Loop time of 15.2832 on 1 procs for 1137 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.699059074 -233.699170663 -233.699170663 Force two-norm initial, final = 0.151019 8.45351e-12 Force max component initial, final = 0.11196 6.15547e-12 Final line search alpha, max atom move = 1 6.15547e-12 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.715 | 13.715 | 13.715 | 0.0 | 89.74 Neigh | 0.12743 | 0.12743 | 0.12743 | 0.0 | 0.83 Comm | 0.30846 | 0.30846 | 0.30846 | 0.0 | 2.02 Output | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.00 Modify | 0.0022941 | 0.0022941 | 0.0022941 | 0.0 | 0.02 Other | | 1.13 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27694 ave 27694 max 27694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27694 Ave neighs/atom = 238.741 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 : 1474059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474059 -233.68062 -233.68062 16.765819 -11.493343 -9.7822757 71.573075 -233.68062 0 1474100 -233.68079 -233.68079 -0.99594473 -1.6620447 -3.9709043 2.6451148 -233.68079 0 1474200 -233.6808 -233.6808 -0.039025602 0.088823344 0.78991142 -0.99581157 -233.6808 0 1474300 -233.68081 -233.68081 -0.64575412 -1.1271562 -0.15475567 -0.65535046 -233.68081 0 1474400 -233.68081 -233.68081 -0.47213175 -0.75867482 -0.14010793 -0.5176125 -233.68081 0 1474500 -233.68081 -233.68081 -0.032381458 -0.0028471387 0.18692842 -0.28122566 -233.68081 0 1474600 -233.68081 -233.68081 -0.049380514 -0.10952407 0.020961 -0.059578475 -233.68081 0 1474700 -233.68081 -233.68081 0.072160556 0.072445261 0.13633344 0.0077029699 -233.68081 0 1474800 -233.68081 -233.68081 0.0013404156 0.008865089 0.0031868186 -0.0080306608 -233.68081 0 1474900 -233.68081 -233.68081 -0.0095663696 -0.010951054 -0.0079028754 -0.0098451799 -233.68081 0 1475000 -233.68081 -233.68081 2.3994531e-05 -9.3305452e-06 6.1462021e-05 1.9852116e-05 -233.68081 0 1475071 -233.68081 -233.68081 -6.5027685e-06 -9.684411e-06 -3.3822836e-06 -6.441611e-06 -233.68081 0 Loop time of 13.6661 on 1 procs for 1012 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.68062403 -233.680805994 -233.680805994 Force two-norm initial, final = 0.165297 2.65569e-08 Force max component initial, final = 0.156232 2.11411e-08 Final line search alpha, max atom move = 1 2.11411e-08 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.157 | 12.157 | 12.157 | 0.0 | 88.96 Neigh | 0.15664 | 0.15664 | 0.15664 | 0.0 | 1.15 Comm | 0.45318 | 0.45318 | 0.45318 | 0.0 | 3.32 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.00 Modify | 0.0020697 | 0.0020697 | 0.0020697 | 0.0 | 0.02 Other | | 0.8964 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27676 ave 27676 max 27676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27676 Ave neighs/atom = 238.586 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 : 1475071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475071 -233.63275 -233.63275 46.093781 -58.886605 6.8402231 190.32772 -233.63275 0 1475100 -233.6337 -233.6337 4.9885057 10.578608 28.960061 -24.573151 -233.6337 0 1475200 -233.63378 -233.63378 -1.3015789 -0.60783384 0.63123856 -3.9281413 -233.63378 0 1475300 -233.63378 -233.63378 -0.14046264 -1.1088929 0.54852385 0.13898112 -233.63378 0 1475400 -233.63378 -233.63378 -0.054609447 0.057008225 -0.16356257 -0.057273994 -233.63378 0 1475500 -233.63378 -233.63378 -0.018573409 -0.021930436 -0.0069751143 -0.026814675 -233.63378 0 1475600 -233.63378 -233.63378 0.00021472945 -0.00069684929 -0.00063642331 0.001977461 -233.63378 0 1475700 -233.63378 -233.63378 0.00013940049 0.00032845408 0.00018524703 -9.5499624e-05 -233.63378 0 1475800 -233.63378 -233.63378 4.3910796e-08 -1.6452666e-09 2.645675e-07 -1.3118985e-07 -233.63378 0 1475900 -233.63378 -233.63378 -5.8764033e-08 -3.788561e-08 -5.8800395e-08 -7.9606095e-08 -233.63378 0 1476000 -233.63378 -233.63378 -6.018227e-09 -1.1128269e-08 -1.6652386e-09 -5.2611736e-09 -233.63378 0 1476040 -233.63378 -233.63378 -4.4643092e-10 -4.171292e-09 1.3773775e-09 1.4546217e-09 -233.63378 0 Loop time of 13.2824 on 1 procs for 969 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.632748303 -233.633784183 -233.633784183 Force two-norm initial, final = 0.447 1.15644e-11 Force max component initial, final = 0.415472 9.10792e-12 Final line search alpha, max atom move = 1 9.10792e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.799 | 11.799 | 11.799 | 0.0 | 88.83 Neigh | 0.42273 | 0.42273 | 0.42273 | 0.0 | 3.18 Comm | 0.28562 | 0.28562 | 0.28562 | 0.0 | 2.15 Output | 0.020823 | 0.020823 | 0.020823 | 0.0 | 0.16 Modify | 0.0019622 | 0.0019622 | 0.0019622 | 0.0 | 0.01 Other | | 0.752 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27688 ave 27688 max 27688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27688 Ave neighs/atom = 238.69 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 : 1476040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476040 -233.56146 -233.56146 67.087627 -98.584203 15.922848 283.92424 -233.56146 0 1476100 -233.56367 -233.56367 2.6259844 -7.6027269 12.296046 3.1846344 -233.56367 0 1476200 -233.56373 -233.56373 -2.3294134 -4.1664172 -1.1005835 -1.7212396 -233.56373 0 1476300 -233.56374 -233.56374 0.083021908 0.75681573 -0.29811892 -0.20963108 -233.56374 0 1476400 -233.56374 -233.56374 -0.019278759 -1.1942353 -0.39335936 1.5297584 -233.56374 0 1476500 -233.56374 -233.56374 0.027714807 0.0070868646 0.19756333 -0.12150577 -233.56374 0 1476600 -233.56374 -233.56374 0.032017304 0.14457436 -0.041615811 -0.0069066377 -233.56374 0 1476700 -233.56374 -233.56374 -0.00068733673 0.0003025394 -0.0029900867 0.00062553707 -233.56374 0 1476800 -233.56374 -233.56374 -0.00012868591 -0.0012863734 -0.0013988751 0.0022991908 -233.56374 0 1476900 -233.56374 -233.56374 -1.3244779e-06 -2.5650246e-06 -1.6451167e-07 -1.2438974e-06 -233.56374 0 1476979 -233.56374 -233.56374 1.5907656e-08 3.7473563e-08 1.7708135e-08 -7.4587292e-09 -233.56374 0 Loop time of 12.9193 on 1 procs for 939 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.561464185 -233.563737962 -233.563737962 Force two-norm initial, final = 0.674576 9.62759e-11 Force max component initial, final = 0.619862 8.1844e-11 Final line search alpha, max atom move = 1 8.1844e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.383 | 11.383 | 11.383 | 0.0 | 88.11 Neigh | 0.39097 | 0.39097 | 0.39097 | 0.0 | 3.03 Comm | 0.18635 | 0.18635 | 0.18635 | 0.0 | 1.44 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.018226 | 0.018226 | 0.018226 | 0.0 | 0.14 Other | | 0.9402 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 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 : 1476979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476979 -233.47504 -233.47504 86.636374 -126.29846 26.583282 359.6243 -233.47504 0 1477000 -233.47798 -233.47798 -3.1088319 -7.7392932 -5.7419274 4.1547251 -233.47798 0 1477100 -233.47844 -233.47844 -1.7042047 5.1396149 -12.952286 2.7000575 -233.47844 0 1477200 -233.47845 -233.47845 -0.050062345 -0.063336006 0.046253599 -0.13310463 -233.47845 0 1477300 -233.47845 -233.47845 0.22103458 0.17243765 0.21300606 0.27766004 -233.47845 0 1477400 -233.47845 -233.47845 0.016656421 0.093360836 0.021222314 -0.064613885 -233.47845 0 1477500 -233.47845 -233.47845 0.0043100172 -0.010034381 0.00029413149 0.022670301 -233.47845 0 1477580 -233.47845 -233.47845 0.0034497043 0.023356328 -0.0038324093 -0.0091748058 -233.47845 0 Loop time of 8.51011 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.475040331 -233.478447137 -233.478447137 Force two-norm initial, final = 0.855274 5.66468e-05 Force max component initial, final = 0.785274 5.10252e-05 Final line search alpha, max atom move = 1 5.10252e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4281 | 7.4281 | 7.4281 | 0.0 | 87.29 Neigh | 0.39943 | 0.39943 | 0.39943 | 0.0 | 4.69 Comm | 0.095995 | 0.095995 | 0.095995 | 0.0 | 1.13 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.01 Other | | 0.5852 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 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 : 1477580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477580 -233.38192 -233.38192 99.6985 -136.51906 35.296502 400.31806 -233.38192 0 1477600 -233.38542 -233.38542 -24.61812 -45.85397 -17.801924 -10.198466 -233.38542 0 1477700 -233.38597 -233.38597 -0.20056545 1.1157998 -1.521199 -0.19629711 -233.38597 0 1477800 -233.38598 -233.38598 -0.21367258 -0.16490175 0.24374279 -0.71985878 -233.38598 0 1477900 -233.38598 -233.38598 -0.060458453 0.12088839 -0.086356337 -0.21590741 -233.38598 0 1478000 -233.38598 -233.38598 0.19874037 -0.052002274 0.3736979 0.27452548 -233.38598 0 1478100 -233.38598 -233.38598 -0.030120556 0.10392009 -0.0095679633 -0.1847138 -233.38598 0 1478200 -233.38598 -233.38598 0.02580515 0.12610714 -0.14544325 0.096751558 -233.38598 0 1478300 -233.38598 -233.38598 -0.004136253 -0.011665203 -0.013847485 0.013103928 -233.38598 0 1478400 -233.38598 -233.38598 0.001594451 -0.023801361 0.0076200815 0.020964633 -233.38598 0 1478500 -233.38598 -233.38598 -0.01253244 -0.014494238 -0.0077638705 -0.015339212 -233.38598 0 1478587 -233.38598 -233.38598 0.0099699814 0.007247937 0.0095119915 0.013150016 -233.38598 0 Loop time of 13.8877 on 1 procs for 1007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.381919084 -233.385979886 -233.385979886 Force two-norm initial, final = 0.94967 5.36977e-05 Force max component initial, final = 0.874339 2.87172e-05 Final line search alpha, max atom move = 1 2.87172e-05 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.209 | 12.209 | 12.209 | 0.0 | 87.91 Neigh | 0.46326 | 0.46326 | 0.46326 | 0.0 | 3.34 Comm | 0.40719 | 0.40719 | 0.40719 | 0.0 | 2.93 Output | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.00 Modify | 0.042811 | 0.042811 | 0.042811 | 0.0 | 0.31 Other | | 0.7655 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 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 : 1478587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478587 -233.43783 -233.43783 -50.41938 0.3238448 58.468243 -210.05023 -233.43783 0 1478600 -233.43882 -233.43882 23.593365 44.512697 16.475972 9.7914257 -233.43882 0 1478700 -233.43905 -233.43905 0.077936007 2.3406255 -0.283831 -1.8229865 -233.43905 0 1478800 -233.43906 -233.43906 0.012420555 -0.040608415 0.41729475 -0.33942467 -233.43906 0 1478900 -233.43906 -233.43906 -0.44667431 -1.0033194 -0.45068049 0.11397696 -233.43906 0 1479000 -233.43906 -233.43906 -0.071177345 -0.063743129 0.00044581478 -0.15023472 -233.43906 0 1479100 -233.43906 -233.43906 0.00015709373 -0.00064340392 -3.853097e-05 0.0011532161 -233.43906 0 1479200 -233.43906 -233.43906 5.4774348e-07 1.2863609e-05 -9.4191872e-06 -1.8011909e-06 -233.43906 0 1479300 -233.43906 -233.43906 -5.5686032e-07 -1.8263215e-06 -2.8648179e-07 4.4222232e-07 -233.43906 0 1479372 -233.43906 -233.43906 1.6337077e-09 -7.559913e-10 6.5803152e-09 -9.232008e-10 -233.43906 0 Loop time of 10.9458 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 = -233.437833603 -233.439056505 -233.439056505 Force two-norm initial, final = 0.488802 2.07006e-11 Force max component initial, final = 0.458897 1.43728e-11 Final line search alpha, max atom move = 1 1.43728e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3823 | 9.3823 | 9.3823 | 0.0 | 85.72 Neigh | 0.57692 | 0.57692 | 0.57692 | 0.0 | 5.27 Comm | 0.37544 | 0.37544 | 0.37544 | 0.0 | 3.43 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.017945 | 0.017945 | 0.017945 | 0.0 | 0.16 Other | | 0.593 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27629 ave 27629 max 27629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27629 Ave neighs/atom = 238.181 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 : 1479372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479372 -233.34787 -233.34787 88.704983 -152.21751 47.008103 371.32436 -233.34787 0 1479400 -233.3512 -233.3512 3.6794136 7.8126281 2.0707438 1.1548689 -233.3512 0 1479500 -233.35144 -233.35144 0.74942762 1.3066783 -0.30657808 1.2481826 -233.35144 0 1479600 -233.35145 -233.35145 -0.78100859 -1.1175133 -0.60191126 -0.62360121 -233.35145 0 1479700 -233.35145 -233.35145 0.2307464 0.19851682 0.39186122 0.10186117 -233.35145 0 1479800 -233.35145 -233.35145 -0.0017202027 -0.0015814381 0.027853147 -0.031432318 -233.35145 0 1479900 -233.35145 -233.35145 -0.0070927183 -0.018961868 -0.009448392 0.0071321056 -233.35145 0 1479914 -233.35145 -233.35145 0.0017908776 0.004411404 0.0013136027 -0.00035237389 -233.35145 0 Loop time of 7.72546 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.347865053 -233.351446151 -233.351446151 Force two-norm initial, final = 0.903796 1.77705e-05 Force max component initial, final = 0.811115 9.64094e-06 Final line search alpha, max atom move = 1 9.64094e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5034 | 6.5034 | 6.5034 | 0.0 | 84.18 Neigh | 0.42929 | 0.42929 | 0.42929 | 0.0 | 5.56 Comm | 0.23176 | 0.23176 | 0.23176 | 0.0 | 3.00 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.01 Other | | 0.5597 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27617 ave 27617 max 27617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27617 Ave neighs/atom = 238.078 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 : 1479914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479914 -233.26445 -233.26445 87.102325 -146.0653 45.224592 362.14768 -233.26445 0 1480000 -233.26771 -233.26771 -8.1549465 -14.457794 -4.706283 -5.3007629 -233.26771 0 1480100 -233.26774 -233.26774 0.9961471 1.476574 0.86489921 0.64696806 -233.26774 0 1480200 -233.26774 -233.26774 0.067211844 -0.83402456 0.97783854 0.057821546 -233.26774 0 1480300 -233.26774 -233.26774 -0.01322808 -0.085435925 -0.082871953 0.12862364 -233.26774 0 1480400 -233.26774 -233.26774 -0.0030649964 -0.0098025485 0.016854642 -0.016247083 -233.26774 0 1480500 -233.26774 -233.26774 -0.0005739806 0.00048482403 -0.0027058819 0.00049911604 -233.26774 0 1480600 -233.26774 -233.26774 -3.5884439e-05 3.0746755e-06 -6.4545803e-05 -4.618219e-05 -233.26774 0 1480700 -233.26774 -233.26774 3.4783114e-08 -1.254667e-07 7.1423051e-09 2.2267374e-07 -233.26774 0 1480719 -233.26774 -233.26774 -2.5794312e-07 -4.0990964e-07 -9.8875303e-08 -2.6504441e-07 -233.26774 0 Loop time of 11.2687 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.26444748 -233.26774206 -233.26774206 Force two-norm initial, final = 0.878942 1.09073e-09 Force max component initial, final = 0.791265 8.96036e-10 Final line search alpha, max atom move = 1 8.96036e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6858 | 9.6858 | 9.6858 | 0.0 | 85.95 Neigh | 0.51846 | 0.51846 | 0.51846 | 0.0 | 4.60 Comm | 0.31131 | 0.31131 | 0.31131 | 0.0 | 2.76 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0016415 | 0.0016415 | 0.0016415 | 0.0 | 0.01 Other | | 0.7511 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27775 ave 27775 max 27775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27775 Ave neighs/atom = 239.44 Neighbor list builds = 94 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 : 1480719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480719 -233.18995 -233.18995 78.449586 -131.43468 39.915894 326.86755 -233.18995 0 1480800 -233.19258 -233.19258 3.5242788 1.3694036 3.9645325 5.2389003 -233.19258 0 1480900 -233.19262 -233.19262 -0.19778466 -0.1294521 -0.17593688 -0.28796501 -233.19262 0 1481000 -233.19263 -233.19263 -0.33302136 -0.42670047 -0.48707735 -0.085286266 -233.19263 0 1481100 -233.19263 -233.19263 0.150241 0.026075541 0.23731984 0.18732763 -233.19263 0 1481200 -233.19263 -233.19263 -0.0085034826 -0.010720865 -0.012082871 -0.0027067115 -233.19263 0 1481300 -233.19263 -233.19263 -0.0021746168 -0.0041357071 -0.001963978 -0.00042416522 -233.19263 0 1481400 -233.19263 -233.19263 -2.8561416e-05 -3.6335133e-05 -2.0075238e-05 -2.9273877e-05 -233.19263 0 1481500 -233.19263 -233.19263 3.5976118e-10 1.8452451e-10 3.9954956e-10 4.9520947e-10 -233.19263 0 1481550 -233.19263 -233.19263 -1.4547295e-09 -2.3617337e-09 4.6109111e-09 -6.6133659e-09 -233.19263 0 Loop time of 11.7559 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.189946445 -233.192626435 -233.192626435 Force two-norm initial, final = 0.792719 2.77919e-11 Force max component initial, final = 0.714357 1.4452e-11 Final line search alpha, max atom move = 1 1.4452e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8958 | 9.8958 | 9.8958 | 0.0 | 84.18 Neigh | 0.52713 | 0.52713 | 0.52713 | 0.0 | 4.48 Comm | 0.28992 | 0.28992 | 0.28992 | 0.0 | 2.47 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.001658 | 0.001658 | 0.001658 | 0.0 | 0.01 Other | | 1.041 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27765 ave 27765 max 27765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27765 Ave neighs/atom = 239.353 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481550 -233.12755 -233.12755 66.712809 -108.80183 34.625316 274.31494 -233.12755 0 1481600 -233.12939 -233.12939 -5.9378483 -6.0360569 7.3168873 -19.094375 -233.12939 0 1481700 -233.12944 -233.12944 0.58677784 0.63648748 0.68989838 0.43394766 -233.12944 0 1481800 -233.12944 -233.12944 -0.39466276 -0.21525183 -0.40858666 -0.5601498 -233.12944 0 1481900 -233.12944 -233.12944 0.15308218 0.48270904 -0.48568172 0.46221921 -233.12944 0 1482000 -233.12944 -233.12944 -6.3779241e-05 0.00021788247 -0.00076739172 0.00035817153 -233.12944 0 1482100 -233.12944 -233.12944 -2.5350402e-05 -2.1839034e-05 -2.7564423e-05 -2.664775e-05 -233.12944 0 1482200 -233.12944 -233.12944 -4.2989219e-08 5.9430738e-07 -2.1382139e-07 -5.0945364e-07 -233.12944 0 1482300 -233.12944 -233.12944 -1.5702284e-08 -1.0236336e-07 2.8055735e-08 2.7200776e-08 -233.12944 0 1482400 -233.12944 -233.12944 -3.6562141e-09 -9.1356583e-09 -9.5971787e-09 7.7641948e-09 -233.12944 0 1482447 -233.12944 -233.12944 2.2962644e-08 1.5758521e-08 4.1527249e-09 4.8976687e-08 -233.12944 0 Loop time of 12.4591 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.127546025 -233.129440401 -233.129440401 Force two-norm initial, final = 0.664562 1.14051e-10 Force max component initial, final = 0.599644 1.07055e-10 Final line search alpha, max atom move = 1 1.07055e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.808 | 10.808 | 10.808 | 0.0 | 86.75 Neigh | 0.40444 | 0.40444 | 0.40444 | 0.0 | 3.25 Comm | 0.35251 | 0.35251 | 0.35251 | 0.0 | 2.83 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.022213 | 0.022213 | 0.022213 | 0.0 | 0.18 Other | | 0.8713 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27750 ave 27750 max 27750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27750 Ave neighs/atom = 239.224 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 : 1482447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482447 -233.07935 -233.07935 53.945963 -79.009601 26.870719 213.97677 -233.07935 0 1482500 -233.08045 -233.08045 -0.18246825 -1.1945943 -6.3021316 6.9493211 -233.08045 0 1482600 -233.08049 -233.08049 0.0030845384 -0.67592334 -0.021221943 0.70639889 -233.08049 0 1482700 -233.08049 -233.08049 0.060402907 -0.45121966 0.21222967 0.42019871 -233.08049 0 1482800 -233.08049 -233.08049 0.0091286263 0.06559465 -0.03042744 -0.0077813309 -233.08049 0 1482900 -233.08049 -233.08049 -4.6927031e-06 -5.6015905e-05 4.5398196e-05 -3.4603996e-06 -233.08049 0 1482912 -233.08049 -233.08049 -9.5959302e-07 1.6058737e-06 1.1011744e-05 -1.5496397e-05 -233.08049 0 Loop time of 6.61659 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.079352301 -233.080491502 -233.080491502 Force two-norm initial, final = 0.513877 4.2607e-08 Force max component initial, final = 0.467842 3.38802e-08 Final line search alpha, max atom move = 1 3.38802e-08 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4278 | 5.4278 | 5.4278 | 0.0 | 82.03 Neigh | 0.36217 | 0.36217 | 0.36217 | 0.0 | 5.47 Comm | 0.28311 | 0.28311 | 0.28311 | 0.0 | 4.28 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.01 Other | | 0.5424 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27772 ave 27772 max 27772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27772 Ave neighs/atom = 239.414 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 : 1482912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482912 -233.04666 -233.04666 35.231136 -58.727853 16.97941 147.44185 -233.04666 0 1483000 -233.04719 -233.04719 -3.464127 -5.0787489 -0.78431097 -4.5293212 -233.04719 0 1483100 -233.0472 -233.0472 -0.1117393 0.50016355 -0.27420106 -0.56118039 -233.0472 0 1483200 -233.0472 -233.0472 0.010891048 0.056287795 -0.14911582 0.12550117 -233.0472 0 1483300 -233.0472 -233.0472 0.00037095268 -0.02477337 0.020267945 0.0056182831 -233.0472 0 1483400 -233.0472 -233.0472 -0.00072209491 0.0083343643 -0.0065702634 -0.0039303857 -233.0472 0 1483425 -233.0472 -233.0472 -0.0014954573 -0.0024603642 -0.00055834769 -0.0014676601 -233.0472 0 Loop time of 7.12437 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.046664813 -233.047200293 -233.047200293 Force two-norm initial, final = 0.35684 7.33906e-06 Force max component initial, final = 0.322422 5.38121e-06 Final line search alpha, max atom move = 1 5.38121e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0449 | 6.0449 | 6.0449 | 0.0 | 84.85 Neigh | 0.18705 | 0.18705 | 0.18705 | 0.0 | 2.63 Comm | 0.18659 | 0.18659 | 0.18659 | 0.0 | 2.62 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.02 Other | | 0.7046 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27782 ave 27782 max 27782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27782 Ave neighs/atom = 239.5 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 : 1483425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483425 -233.03022 -233.03022 18.248312 -28.972596 8.8094105 74.908121 -233.03022 0 1483500 -233.03036 -233.03036 0.40593933 0.6020686 0.37608013 0.23966927 -233.03036 0 1483600 -233.03036 -233.03036 0.321294 0.21755415 0.085493331 0.66083451 -233.03036 0 1483700 -233.03036 -233.03036 0.2240142 0.0068506433 0.45863008 0.20656188 -233.03036 0 1483800 -233.03036 -233.03036 0.32015343 0.38737842 0.26206672 0.31101513 -233.03036 0 1483900 -233.03036 -233.03036 -0.041117667 0.036036525 -0.20269198 0.043302451 -233.03036 0 1484000 -233.03036 -233.03036 -0.008120627 -0.099258749 0.033017889 0.041878979 -233.03036 0 1484100 -233.03036 -233.03036 -0.031475608 -0.081366825 0.033558708 -0.046618707 -233.03036 0 1484200 -233.03036 -233.03036 -0.0029201467 -0.0025634813 -0.0043942872 -0.0018026717 -233.03036 0 1484300 -233.03036 -233.03036 -0.00032495909 -0.00027849134 -0.00024376788 -0.00045261804 -233.03036 0 1484400 -233.03036 -233.03036 -3.4715275e-05 -5.0917353e-05 -4.7000632e-05 -6.2278385e-06 -233.03036 0 1484500 -233.03036 -233.03036 5.1350106e-07 8.501605e-07 1.2133345e-07 5.6900923e-07 -233.03036 0 1484560 -233.03036 -233.03036 4.1246553e-08 8.3950324e-08 -9.1025657e-09 4.8891901e-08 -233.03036 0 Loop time of 15.3739 on 1 procs for 1135 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.030219149 -233.030363965 -233.030363965 Force two-norm initial, final = 0.180814 2.15262e-10 Force max component initial, final = 0.163825 1.83617e-10 Final line search alpha, max atom move = 1 1.83617e-10 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.052 | 14.052 | 14.052 | 0.0 | 91.40 Neigh | 0.13973 | 0.13973 | 0.13973 | 0.0 | 0.91 Comm | 0.17772 | 0.17772 | 0.17772 | 0.0 | 1.16 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.0022721 | 0.0022721 | 0.0022721 | 0.0 | 0.01 Other | | 1.002 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27810 ave 27810 max 27810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27810 Ave neighs/atom = 239.741 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 : 1484560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484560 -233.03027 -233.03027 -2.3229325 -0.77699849 -0.80720163 -5.3845973 -233.03027 0 1484600 -233.03028 -233.03028 -1.3945629 0.20754331 -1.7007547 -2.6904774 -233.03028 0 1484700 -233.03028 -233.03028 0.93557412 1.3583205 0.18456257 1.2638392 -233.03028 0 1484800 -233.03029 -233.03029 0.054541914 0.1134197 0.65134966 -0.60114362 -233.03029 0 1484900 -233.03029 -233.03029 0.048248792 0.25438945 0.20682316 -0.31646623 -233.03029 0 1485000 -233.03029 -233.03029 -0.0067336638 -0.035840468 0.014666098 0.0009733784 -233.03029 0 1485100 -233.03029 -233.03029 -1.8316585e-05 0.0001122107 -0.00017153755 4.3770969e-06 -233.03029 0 1485200 -233.03029 -233.03029 -1.0587331e-05 -8.865511e-06 -9.907934e-06 -1.2988548e-05 -233.03029 0 1485285 -233.03029 -233.03029 1.329996e-07 1.3360704e-07 1.8853369e-07 7.6858054e-08 -233.03029 0 Loop time of 9.80311 on 1 procs for 725 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.030272337 -233.030285733 -233.030285733 Force two-norm initial, final = 0.0161376 1.34797e-09 Force max component initial, final = 0.0117768 4.12346e-10 Final line search alpha, max atom move = 1 4.12346e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7937 | 8.7937 | 8.7937 | 0.0 | 89.70 Neigh | 0.07415 | 0.07415 | 0.07415 | 0.0 | 0.76 Comm | 0.28501 | 0.28501 | 0.28501 | 0.0 | 2.91 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.017831 | 0.017831 | 0.017831 | 0.0 | 0.18 Other | | 0.6321 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27815 ave 27815 max 27815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27815 Ave neighs/atom = 239.784 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 : 1485285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485285 -233.04702 -233.04702 -15.251017 30.760177 -8.8530507 -67.660176 -233.04702 0 1485300 -233.04714 -233.04714 12.133087 -6.1106884 21.189695 21.320254 -233.04714 0 1485400 -233.04715 -233.04715 0.17992467 1.4302948 -0.39161011 -0.49891064 -233.04715 0 1485500 -233.04715 -233.04715 0.57583295 0.26486277 0.86198964 0.60064642 -233.04715 0 1485600 -233.04715 -233.04715 0.3370533 0.48621033 0.48095282 0.043996761 -233.04715 0 1485700 -233.04715 -233.04715 -0.35183023 -0.21293197 -0.66092279 -0.18163594 -233.04715 0 1485800 -233.04715 -233.04715 -0.13588719 0.0095395243 -0.2054044 -0.21179668 -233.04715 0 1485900 -233.04715 -233.04715 -0.0021837068 -0.0097112305 -0.030002492 0.033162602 -233.04715 0 1486000 -233.04715 -233.04715 -0.0052357501 -0.0057341373 -0.0056198502 -0.0043532626 -233.04715 0 1486087 -233.04715 -233.04715 6.0576094e-06 1.1592217e-05 1.4402406e-05 -7.8217947e-06 -233.04715 0 Loop time of 10.8395 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.047019919 -233.047154908 -233.047154908 Force two-norm initial, final = 0.167943 4.96437e-08 Force max component initial, final = 0.147981 3.14989e-08 Final line search alpha, max atom move = 1 3.14989e-08 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7788 | 9.7788 | 9.7788 | 0.0 | 90.21 Neigh | 0.1333 | 0.1333 | 0.1333 | 0.0 | 1.23 Comm | 0.24435 | 0.24435 | 0.24435 | 0.0 | 2.25 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.022079 | 0.022079 | 0.022079 | 0.0 | 0.20 Other | | 0.6607 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27799 ave 27799 max 27799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27799 Ave neighs/atom = 239.647 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 : 1486087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486087 -233.08015 -233.08015 -34.442902 58.110475 -13.462328 -147.97685 -233.08015 0 1486100 -233.08058 -233.08058 -1.3114024 -3.7743233 3.5667122 -3.7265962 -233.08058 0 1486200 -233.08067 -233.08067 -0.59530898 0.084617716 0.61883188 -2.4893765 -233.08067 0 1486300 -233.08068 -233.08068 0.095864224 0.079745877 -0.3530736 0.5609204 -233.08068 0 1486400 -233.08068 -233.08068 0.065593688 0.25285606 -0.12353343 0.067458434 -233.08068 0 1486500 -233.08068 -233.08068 0.0018255379 -0.015251205 -0.0089050614 0.02963288 -233.08068 0 1486600 -233.08068 -233.08068 0.019050611 -0.0023823293 0.067096318 -0.0075621549 -233.08068 0 1486700 -233.08068 -233.08068 2.1490092e-06 -1.8703418e-05 1.1495527e-05 1.3654918e-05 -233.08068 0 1486800 -233.08068 -233.08068 1.2076786e-06 1.8678037e-05 -1.6388546e-05 1.3335448e-06 -233.08068 0 1486900 -233.08068 -233.08068 4.1736299e-09 1.8509028e-08 -2.1878888e-08 1.5890749e-08 -233.08068 0 1486988 -233.08068 -233.08068 7.621167e-09 1.8089181e-08 -6.3317536e-09 1.1106074e-08 -233.08068 0 Loop time of 12.429 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 = -233.080145156 -233.080677707 -233.080677707 Force two-norm initial, final = 0.356271 5.02779e-11 Force max component initial, final = 0.323627 3.95542e-11 Final line search alpha, max atom move = 1 3.95542e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.881 | 10.881 | 10.881 | 0.0 | 87.55 Neigh | 0.28986 | 0.28986 | 0.28986 | 0.0 | 2.33 Comm | 0.52212 | 0.52212 | 0.52212 | 0.0 | 4.20 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.034374 | 0.034374 | 0.034374 | 0.0 | 0.28 Other | | 0.701 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27809 ave 27809 max 27809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27809 Ave neighs/atom = 239.733 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 : 1486988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486988 -233.12875 -233.12875 -46.965473 81.062238 -21.374904 -200.58375 -233.12875 0 1487000 -233.12964 -233.12964 0.11447642 8.213502 -13.679358 5.8092848 -233.12964 0 1487100 -233.12983 -233.12983 8.6743147 1.6733233 13.129952 11.219669 -233.12983 0 1487200 -233.12983 -233.12983 0.63334408 0.32968347 1.042181 0.5281678 -233.12983 0 1487300 -233.12983 -233.12983 0.26862611 -0.00011166136 -0.021963448 0.82795345 -233.12983 0 1487400 -233.12983 -233.12983 -0.2207569 -0.42568559 0.012630987 -0.24921611 -233.12983 0 1487500 -233.12983 -233.12983 -0.034404842 -0.0044765307 -0.04140421 -0.057333786 -233.12983 0 1487600 -233.12983 -233.12983 -0.0021506923 -0.0073800913 0.0029432789 -0.0020152643 -233.12983 0 1487700 -233.12983 -233.12983 -0.00026360905 -0.0002618823 -0.00026910804 -0.00025983682 -233.12983 0 1487800 -233.12983 -233.12983 1.1142507e-08 -3.1393014e-06 3.6128854e-06 -4.4015643e-07 -233.12983 0 1487900 -233.12983 -233.12983 -2.1637494e-10 -8.4577426e-09 1.7370363e-09 6.0715815e-09 -233.12983 0 1487961 -233.12983 -233.12983 2.629146e-09 2.148078e-09 4.9808484e-09 7.5851172e-10 -233.12983 0 Loop time of 13.4931 on 1 procs for 973 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.128748352 -233.129832587 -233.129832587 Force two-norm initial, final = 0.486627 1.22146e-11 Force max component initial, final = 0.438631 1.08909e-11 Final line search alpha, max atom move = 1 1.08909e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.587 | 11.587 | 11.587 | 0.0 | 85.87 Neigh | 0.37905 | 0.37905 | 0.37905 | 0.0 | 2.81 Comm | 0.42501 | 0.42501 | 0.42501 | 0.0 | 3.15 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.0019464 | 0.0019464 | 0.0019464 | 0.0 | 0.01 Other | | 1.1 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27824 ave 27824 max 27824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27824 Ave neighs/atom = 239.862 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 : 1487961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487961 -233.19141 -233.19141 -64.49338 103.70093 -32.424599 -264.75647 -233.19141 0 1488000 -233.19314 -233.19314 -1.6843603 -3.9864542 -1.4415211 0.37489431 -233.19314 0 1488100 -233.19324 -233.19324 -2.760892 -0.40767113 -4.9999908 -2.8750139 -233.19324 0 1488200 -233.19324 -233.19324 -0.82328936 -1.5148586 -0.14786804 -0.80714145 -233.19324 0 1488300 -233.19324 -233.19324 -0.52815917 -0.90369783 -0.33687744 -0.34390225 -233.19324 0 1488400 -233.19324 -233.19324 0.048027727 0.073328031 0.015163374 0.055591778 -233.19324 0 1488500 -233.19324 -233.19324 0.00050072387 -0.00014800859 0.00068495869 0.0009652215 -233.19324 0 1488600 -233.19324 -233.19324 3.1109324e-06 -4.6984866e-05 0.00010921281 -5.2895151e-05 -233.19324 0 1488700 -233.19324 -233.19324 2.898231e-09 1.0969002e-07 7.6974201e-08 -1.7796953e-07 -233.19324 0 1488800 -233.19324 -233.19324 -1.3633842e-08 -3.386917e-09 1.4813967e-08 -5.2328574e-08 -233.19324 0 1488868 -233.19324 -233.19324 -1.0198711e-08 -1.8608685e-08 -9.9865311e-10 -1.0988794e-08 -233.19324 0 Loop time of 12.6535 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.191411414 -233.193239277 -233.193239277 Force two-norm initial, final = 0.639715 4.76922e-11 Force max component initial, final = 0.578876 4.0673e-11 Final line search alpha, max atom move = 1 4.0673e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.746 | 10.746 | 10.746 | 0.0 | 84.92 Neigh | 0.52375 | 0.52375 | 0.52375 | 0.0 | 4.14 Comm | 0.38579 | 0.38579 | 0.38579 | 0.0 | 3.05 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.022301 | 0.022301 | 0.022301 | 0.0 | 0.18 Other | | 0.9757 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27833 ave 27833 max 27833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27833 Ave neighs/atom = 239.94 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488868 -233.26607 -233.26607 -78.486078 121.0924 -38.917666 -317.63297 -233.26607 0 1488900 -233.26846 -233.26846 -2.1375814 -6.8547033 4.2437433 -3.8017843 -233.26846 0 1489000 -233.26867 -233.26867 1.2492454 0.96035325 1.2203047 1.5670784 -233.26867 0 1489100 -233.26867 -233.26867 -0.31275792 -1.1792475 0.56959321 -0.32861943 -233.26867 0 1489200 -233.26867 -233.26867 0.060262046 0.1425912 -0.055160401 0.093355336 -233.26867 0 1489296 -233.26867 -233.26867 0.027945425 0.049428082 0.033791609 0.00061658531 -233.26867 0 Loop time of 6.28928 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.266069975 -233.268674391 -233.268674391 Force two-norm initial, final = 0.764271 0.000146475 Force max component initial, final = 0.694348 0.000108005 Final line search alpha, max atom move = 1 0.000108005 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1344 | 5.1344 | 5.1344 | 0.0 | 81.64 Neigh | 0.59089 | 0.59089 | 0.59089 | 0.0 | 9.40 Comm | 0.20516 | 0.20516 | 0.20516 | 0.0 | 3.26 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.01 Other | | 0.3578 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27833 ave 27833 max 27833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27833 Ave neighs/atom = 239.94 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489296 -233.34946 -233.34946 -86.894981 131.24389 -43.370382 -348.55845 -233.34946 0 1489300 -233.35116 -233.35116 100.47207 320.52531 172.7799 -191.889 -233.35116 0 1489400 -233.3526 -233.3526 -0.8435454 -4.157932 -4.1024643 5.7297601 -233.3526 0 1489500 -233.35266 -233.35266 -0.54865581 -0.97805271 -0.44985658 -0.21805812 -233.35266 0 1489600 -233.35266 -233.35266 -0.18211469 -0.21523383 0.26667978 -0.59779003 -233.35266 0 1489700 -233.35266 -233.35266 -0.33970112 0.077546086 -1.4722155 0.37556605 -233.35266 0 1489800 -233.35266 -233.35266 0.024482857 0.043070899 0.059934541 -0.029556869 -233.35266 0 1489900 -233.35266 -233.35266 0.023771381 0.033553812 0.020636243 0.017124088 -233.35266 0 1489958 -233.35266 -233.35266 0.005163738 0.018856075 0.0096284764 -0.012993338 -233.35266 0 Loop time of 9.54162 on 1 procs for 662 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 = -233.349455694 -233.352660005 -233.352660005 Force two-norm initial, final = 0.837721 5.90006e-05 Force max component initial, final = 0.761769 4.11902e-05 Final line search alpha, max atom move = 1 4.11902e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0434 | 8.0434 | 8.0434 | 0.0 | 84.30 Neigh | 0.6012 | 0.6012 | 0.6012 | 0.0 | 6.30 Comm | 0.20679 | 0.20679 | 0.20679 | 0.0 | 2.17 Output | 0.03705 | 0.03705 | 0.03705 | 0.0 | 0.39 Modify | 0.02182 | 0.02182 | 0.02182 | 0.0 | 0.23 Other | | 0.6313 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27687 ave 27687 max 27687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27687 Ave neighs/atom = 238.681 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489958 -233.43704 -233.43704 -87.195631 137.81904 -45.259935 -354.146 -233.43704 0 1490000 -233.44032 -233.44032 -11.49482 -28.288771 0.62976824 -6.8254575 -233.44032 0 1490100 -233.44049 -233.44049 -0.76268424 -0.38993907 -2.0211265 0.1230129 -233.44049 0 1490200 -233.44049 -233.44049 0.095112309 -0.31434506 0.53880411 0.060877875 -233.44049 0 1490300 -233.4405 -233.4405 0.035980487 -0.029003406 0.043421122 0.093523745 -233.4405 0 1490400 -233.4405 -233.4405 -0.011781965 -0.068836712 0.046037194 -0.012546377 -233.4405 0 1490500 -233.4405 -233.4405 0.0023539669 0.0052515609 0.021365632 -0.019555293 -233.4405 0 1490600 -233.4405 -233.4405 0.00015626113 0.0015261286 0.00040561604 -0.0014629613 -233.4405 0 1490700 -233.4405 -233.4405 0.00057919758 0.010567034 -0.0019079387 -0.0069215024 -233.4405 0 1490800 -233.4405 -233.4405 6.4570749e-07 1.5719718e-06 2.3940402e-06 -2.0288896e-06 -233.4405 0 1490900 -233.4405 -233.4405 -1.4645387e-07 -2.5496309e-07 8.0135396e-08 -2.6453391e-07 -233.4405 0 1490966 -233.4405 -233.4405 -1.3308776e-09 -3.2891601e-09 -6.5851034e-10 -4.4962305e-11 -233.4405 0 Loop time of 14.1052 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.437041201 -233.440495188 -233.440495188 Force two-norm initial, final = 0.855479 1.14097e-11 Force max component initial, final = 0.77378 7.18297e-12 Final line search alpha, max atom move = 1 7.18297e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.161 | 12.161 | 12.161 | 0.0 | 86.21 Neigh | 0.60806 | 0.60806 | 0.60806 | 0.0 | 4.31 Comm | 0.30658 | 0.30658 | 0.30658 | 0.0 | 2.17 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.022488 | 0.022488 | 0.022488 | 0.0 | 0.16 Other | | 1.007 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27679 ave 27679 max 27679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27679 Ave neighs/atom = 238.612 Neighbor list builds = 102 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 : 1490966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490966 -233.52271 -233.52271 -81.469824 135.72982 -44.778597 -335.36069 -233.52271 0 1491000 -233.52575 -233.52575 -5.6423876 -9.9369284 -6.0916663 -0.89856818 -233.52575 0 1491100 -233.52595 -233.52595 -0.23094036 -0.0094065712 -0.10705611 -0.57635839 -233.52595 0 1491200 -233.52595 -233.52595 -0.037867292 -0.45975043 0.034516289 0.31163226 -233.52595 0 1491300 -233.52595 -233.52595 -0.24145424 -0.21699972 -0.19062683 -0.31673617 -233.52595 0 1491400 -233.52595 -233.52595 -0.065908305 0.066834298 -0.14901777 -0.11554144 -233.52595 0 1491500 -233.52595 -233.52595 -0.007673854 -0.018571035 -0.016519204 0.012068678 -233.52595 0 1491600 -233.52595 -233.52595 0.004939722 0.0037947201 0.0076367544 0.0033876914 -233.52595 0 1491700 -233.52595 -233.52595 -0.00094429498 -0.0004613761 -0.0093303121 0.0069588033 -233.52595 0 1491797 -233.52595 -233.52595 4.5129541e-08 -2.3793123e-07 2.3034318e-07 1.4297667e-07 -233.52595 0 Loop time of 11.6037 on 1 procs for 831 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.522712515 -233.525952216 -233.525952216 Force two-norm initial, final = 0.815363 1.90439e-09 Force max component initial, final = 0.732548 5.1947e-10 Final line search alpha, max atom move = 1 5.1947e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.259 | 10.259 | 10.259 | 0.0 | 88.41 Neigh | 0.4036 | 0.4036 | 0.4036 | 0.0 | 3.48 Comm | 0.26254 | 0.26254 | 0.26254 | 0.0 | 2.26 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.0016644 | 0.0016644 | 0.0016644 | 0.0 | 0.01 Other | | 0.6765 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491797 -233.59906 -233.59906 -72.247533 120.29297 -40.917465 -296.1181 -233.59906 0 1491800 -233.59939 -233.59939 9.2021759 -180.48694 176.99581 31.097654 -233.59939 0 1491900 -233.60159 -233.60159 -5.7682066 -9.2149014 2.1919056 -10.281624 -233.60159 0 1492000 -233.60162 -233.60162 0.20951507 0.46453824 -0.59773473 0.76174171 -233.60162 0 1492100 -233.60162 -233.60162 0.42198249 0.32775811 0.53687358 0.40131578 -233.60162 0 1492200 -233.60162 -233.60162 0.036512282 -0.045708367 0.268183 -0.11293778 -233.60162 0 1492300 -233.60162 -233.60162 0.011587937 -0.0032373831 0.019718304 0.01828289 -233.60162 0 1492400 -233.60162 -233.60162 0.0049929697 0.0060163969 -0.00050294948 0.0094654616 -233.60162 0 1492500 -233.60162 -233.60162 0.0011639756 0.0025694434 0.0018287202 -0.0009062369 -233.60162 0 1492600 -233.60162 -233.60162 -4.4841098e-07 9.2961829e-06 -1.2991575e-05 2.3501592e-06 -233.60162 0 1492700 -233.60162 -233.60162 2.3331778e-08 1.0657676e-08 3.7069847e-08 2.226781e-08 -233.60162 0 1492713 -233.60162 -233.60162 -2.3019589e-08 -7.091292e-09 -5.4297111e-08 -7.6703634e-09 -233.60162 0 Loop time of 12.8186 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.599056327 -233.601616364 -233.601616364 Force two-norm initial, final = 0.720678 1.24773e-10 Force max component initial, final = 0.646674 1.18566e-10 Final line search alpha, max atom move = 1 1.18566e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.261 | 11.261 | 11.261 | 0.0 | 87.85 Neigh | 0.66229 | 0.66229 | 0.66229 | 0.0 | 5.17 Comm | 0.20752 | 0.20752 | 0.20752 | 0.0 | 1.62 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0018315 | 0.0018315 | 0.0018315 | 0.0 | 0.01 Other | | 0.686 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 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 : 1492713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492713 -233.65787 -233.65787 -55.502876 94.480822 -36.326117 -224.66333 -233.65787 0 1492800 -233.65938 -233.65938 1.536595 1.4637817 -1.4109104 4.5569137 -233.65938 0 1492900 -233.6594 -233.6594 0.40552857 0.92923076 0.27740748 0.0099474772 -233.6594 0 1493000 -233.6594 -233.6594 0.17016447 0.16837555 0.15827472 0.18384315 -233.6594 0 1493078 -233.6594 -233.6594 0.0057202843 0.0076685329 0.0041706612 0.0053216588 -233.6594 0 Loop time of 5.26578 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.657869526 -233.659399311 -233.659399311 Force two-norm initial, final = 0.551262 2.74009e-05 Force max component initial, final = 0.49053 1.67375e-05 Final line search alpha, max atom move = 1 1.67375e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.282 | 4.282 | 4.282 | 0.0 | 81.32 Neigh | 0.39945 | 0.39945 | 0.39945 | 0.0 | 7.59 Comm | 0.16298 | 0.16298 | 0.16298 | 0.0 | 3.09 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.01 Other | | 0.4205 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 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 : 1493078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493078 -233.69168 -233.69168 -32.984462 56.275073 -27.006895 -128.22156 -233.69168 0 1493100 -233.69213 -233.69213 27.778818 40.376952 34.189024 8.7704769 -233.69213 0 1493200 -233.69218 -233.69218 -2.4420234 1.8227257 -8.5426972 -0.60609868 -233.69218 0 1493300 -233.69219 -233.69219 -0.74096105 -1.7977298 1.3861612 -1.8113145 -233.69219 0 1493400 -233.6922 -233.6922 1.0036133 1.8956929 0.55129361 0.56385323 -233.6922 0 1493500 -233.6922 -233.6922 -0.19961516 -1.0031999 -0.2067825 0.6111369 -233.6922 0 1493600 -233.6922 -233.6922 0.016999501 -0.014670986 0.046136306 0.019533182 -233.6922 0 1493643 -233.6922 -233.6922 -0.011908307 -0.0063621454 -0.017063942 -0.012298833 -233.6922 0 Loop time of 8.25469 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.69167849 -233.692196692 -233.692196692 Force two-norm initial, final = 0.319209 5.14124e-05 Force max component initial, final = 0.279915 3.72509e-05 Final line search alpha, max atom move = 1 3.72509e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6691 | 6.6691 | 6.6691 | 0.0 | 80.79 Neigh | 0.65953 | 0.65953 | 0.65953 | 0.0 | 7.99 Comm | 0.20199 | 0.20199 | 0.20199 | 0.0 | 2.45 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.01 Other | | 0.7227 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493643 -233.69527 -233.69527 -5.6251611 10.409068 -12.382707 -14.901845 -233.69527 0 1493700 -233.69531 -233.69531 -0.41849518 -1.0468965 -0.53672527 0.32813624 -233.69531 0 1493800 -233.69531 -233.69531 -0.51307085 -2.0085716 1.3202673 -0.85090824 -233.69531 0 1493900 -233.69531 -233.69531 0.383369 0.04122384 0.7494397 0.35944346 -233.69531 0 1494000 -233.69531 -233.69531 -0.42429672 0.91449281 -0.35238064 -1.8350023 -233.69531 0 1494100 -233.69531 -233.69531 0.051404 0.044662742 0.057818299 0.051730959 -233.69531 0 1494200 -233.69531 -233.69531 -0.015079664 -0.10037435 0.024457225 0.030678128 -233.69531 0 1494212 -233.69531 -233.69531 -0.016447843 -0.034756505 -0.031098508 0.016511483 -233.69531 0 Loop time of 7.78842 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.695268344 -233.695310134 -233.695310134 Force two-norm initial, final = 0.0519352 0.000122189 Force max component initial, final = 0.0325288 7.58662e-05 Final line search alpha, max atom move = 1 7.58662e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0375 | 7.0375 | 7.0375 | 0.0 | 90.36 Neigh | 0.088243 | 0.088243 | 0.088243 | 0.0 | 1.13 Comm | 0.19161 | 0.19161 | 0.19161 | 0.0 | 2.46 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.042029 | 0.042029 | 0.042029 | 0.0 | 0.54 Other | | 0.4288 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27695 ave 27695 max 27695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27695 Ave neighs/atom = 238.75 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 : 1494212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494212 -233.66772 -233.66772 26.45786 -34.653845 4.2401393 109.78728 -233.66772 0 1494300 -233.66809 -233.66809 2.4820409 1.9247705 4.5094396 1.0119126 -233.66809 0 1494400 -233.6681 -233.6681 -0.14952215 -0.71527317 0.99344734 -0.72674062 -233.6681 0 1494500 -233.6681 -233.6681 -0.0038334439 -0.012035871 -0.0019247257 0.0024602646 -233.6681 0 1494600 -233.6681 -233.6681 -0.00040178075 -0.004192709 0.0032976118 -0.00031024512 -233.6681 0 1494700 -233.6681 -233.6681 -5.9283715e-06 -6.4264578e-06 -1.2676395e-06 -1.0091017e-05 -233.6681 0 1494800 -233.6681 -233.6681 -1.5108585e-10 -1.0029521e-08 -3.7954984e-09 1.3371762e-08 -233.6681 0 1494846 -233.6681 -233.6681 -8.4717899e-10 5.0136224e-10 -8.6329502e-10 -2.1796042e-09 -233.6681 0 Loop time of 8.80494 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.667724409 -233.668095137 -233.668095137 Force two-norm initial, final = 0.25869 1.63928e-11 Force max component initial, final = 0.239648 4.75748e-12 Final line search alpha, max atom move = 1 4.75748e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6071 | 7.6071 | 7.6071 | 0.0 | 86.40 Neigh | 0.27922 | 0.27922 | 0.27922 | 0.0 | 3.17 Comm | 0.25394 | 0.25394 | 0.25394 | 0.0 | 2.88 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.01 Other | | 0.6632 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27676 ave 27676 max 27676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27676 Ave neighs/atom = 238.586 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 : 1494846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494846 -233.61261 -233.61261 54.311379 -80.884297 22.744188 221.07425 -233.61261 0 1494900 -233.61393 -233.61393 2.7220368 -1.5319082 -1.0609216 10.75894 -233.61393 0 1495000 -233.61398 -233.61398 1.5643429 2.385624 0.77635936 1.5310454 -233.61398 0 1495100 -233.61398 -233.61398 -0.060099524 -0.6288944 0.50770826 -0.059112439 -233.61398 0 1495200 -233.61398 -233.61398 -0.38261593 -0.16948474 -0.62534913 -0.35301392 -233.61398 0 1495300 -233.61398 -233.61398 -0.13006814 -0.060700578 -0.17442333 -0.15508052 -233.61398 0 1495372 -233.61398 -233.61398 -0.010164302 -0.0065023542 -0.017578479 -0.0064120713 -233.61398 0 Loop time of 7.53271 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.612614202 -233.613984443 -233.613984443 Force two-norm initial, final = 0.529569 4.39098e-05 Force max component initial, final = 0.482604 3.83763e-05 Final line search alpha, max atom move = 1 3.83763e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2726 | 6.2726 | 6.2726 | 0.0 | 83.27 Neigh | 0.37826 | 0.37826 | 0.37826 | 0.0 | 5.02 Comm | 0.22231 | 0.22231 | 0.22231 | 0.0 | 2.95 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.01 Other | | 0.6583 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27680 ave 27680 max 27680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27680 Ave neighs/atom = 238.621 Neighbor list builds = 83 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 : 1495372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495372 -233.53705 -233.53705 73.513556 -115.79115 30.486962 305.84486 -233.53705 0 1495400 -233.53943 -233.53943 12.577361 24.29016 7.7207094 5.7212146 -233.53943 0 1495500 -233.53964 -233.53964 -4.0583493 -3.0981939 -7.97475 -1.102104 -233.53964 0 1495600 -233.53966 -233.53966 0.1415884 0.19319158 -0.011009654 0.24258327 -233.53966 0 1495700 -233.53966 -233.53966 -0.26258277 0.026942636 -0.4862907 -0.32840025 -233.53966 0 1495800 -233.53966 -233.53966 0.01240755 0.035688675 0.041615224 -0.04008125 -233.53966 0 1495900 -233.53966 -233.53966 8.7839443e-07 3.2339854e-05 5.989034e-05 -8.959501e-05 -233.53966 0 1495912 -233.53966 -233.53966 0.00032661741 0.0003199735 0.00037210701 0.00028777171 -233.53966 0 Loop time of 7.79474 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.537046512 -233.539655433 -233.539655433 Force two-norm initial, final = 0.73532 1.29021e-06 Force max component initial, final = 0.66775 8.12505e-07 Final line search alpha, max atom move = 1 8.12505e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6547 | 6.6547 | 6.6547 | 0.0 | 85.37 Neigh | 0.40112 | 0.40112 | 0.40112 | 0.0 | 5.15 Comm | 0.25261 | 0.25261 | 0.25261 | 0.0 | 3.24 Output | 0.020574 | 0.020574 | 0.020574 | 0.0 | 0.26 Modify | 0.021479 | 0.021479 | 0.021479 | 0.0 | 0.28 Other | | 0.4442 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495912 -233.44967 -233.44967 89.853847 -132.67487 37.960313 364.27609 -233.44967 0 1496000 -233.45314 -233.45314 -0.23257516 0.28709334 1.6968375 -2.6816563 -233.45314 0 1496100 -233.45319 -233.45319 -0.25875559 1.5139758 1.3622672 -3.6525098 -233.45319 0 1496200 -233.45319 -233.45319 -0.38634462 0.14459905 -0.27080895 -1.032824 -233.45319 0 1496300 -233.45319 -233.45319 0.24666112 -0.037835331 0.27880736 0.49901134 -233.45319 0 1496400 -233.45319 -233.45319 -0.37237388 -0.23715673 -0.23879265 -0.64117226 -233.45319 0 1496500 -233.45319 -233.45319 0.0099362639 0.02667488 0.0029249836 0.00020892822 -233.45319 0 1496600 -233.45319 -233.45319 0.074006008 0.10507791 0.017962228 0.098977889 -233.45319 0 1496700 -233.45319 -233.45319 0.0007353669 0.00040476337 0.00042724728 0.0013740901 -233.45319 0 1496800 -233.45319 -233.45319 5.8384024e-07 -2.5462614e-06 -2.655678e-06 6.9534601e-06 -233.45319 0 1496900 -233.45319 -233.45319 1.6802579e-07 1.2351604e-06 6.1299102e-07 -1.344074e-06 -233.45319 0 1497000 -233.45319 -233.45319 -3.1961992e-08 1.2534772e-08 -2.7134743e-08 -8.1286006e-08 -233.45319 0 1497018 -233.45319 -233.45319 -5.7738172e-09 -8.7712691e-09 -7.5527338e-09 -9.9744858e-10 -233.45319 0 Loop time of 15.4966 on 1 procs for 1106 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.449672647 -233.453194928 -233.453194928 Force two-norm initial, final = 0.871922 3.50999e-11 Force max component initial, final = 0.795484 1.91637e-11 Final line search alpha, max atom move = 1 1.91637e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.329 | 13.329 | 13.329 | 0.0 | 86.01 Neigh | 0.62128 | 0.62128 | 0.62128 | 0.0 | 4.01 Comm | 0.42724 | 0.42724 | 0.42724 | 0.0 | 2.76 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.00 Modify | 0.039027 | 0.039027 | 0.039027 | 0.0 | 0.25 Other | | 1.079 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27645 ave 27645 max 27645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27645 Ave neighs/atom = 238.319 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497018 -233.3585 -233.3585 93.794025 -145.92678 40.504012 386.80485 -233.3585 0 1497100 -233.36225 -233.36225 -23.843712 -8.061613 -43.301257 -20.168267 -233.36225 0 1497200 -233.36237 -233.36237 0.61131921 -0.14640599 1.7146918 0.26567182 -233.36237 0 1497300 -233.36237 -233.36237 -0.14019962 0.3949943 -0.029838176 -0.78575497 -233.36237 0 1497400 -233.36237 -233.36237 0.019274845 0.064802026 -0.015145311 0.00816782 -233.36237 0 1497500 -233.36237 -233.36237 0.046232746 0.04924673 0.010766109 0.078685399 -233.36237 0 1497600 -233.36237 -233.36237 -0.0049185756 0.01648235 -0.025998175 -0.0052399017 -233.36237 0 1497700 -233.36237 -233.36237 -0.0037568087 -0.00059995446 -0.0053376659 -0.0053328058 -233.36237 0 1497800 -233.36237 -233.36237 6.5632811e-07 1.1351578e-06 -5.5324854e-07 1.3870751e-06 -233.36237 0 1497896 -233.36237 -233.36237 1.8351241e-09 1.2796977e-08 2.8571144e-09 -1.0148719e-08 -233.36237 0 Loop time of 12.3067 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.358503329 -233.362368935 -233.362368935 Force two-norm initial, final = 0.929585 3.91697e-11 Force max component initial, final = 0.844893 2.79664e-11 Final line search alpha, max atom move = 1 2.79664e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.831 | 10.831 | 10.831 | 0.0 | 88.01 Neigh | 0.49949 | 0.49949 | 0.49949 | 0.0 | 4.06 Comm | 0.25397 | 0.25397 | 0.25397 | 0.0 | 2.06 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0018344 | 0.0018344 | 0.0018344 | 0.0 | 0.01 Other | | 0.7198 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 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 : 1497896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497896 -233.27001 -233.27001 94.127942 -144.07 40.380286 386.07354 -233.27001 0 1497900 -233.27208 -233.27208 -347.11309 -230.19711 -592.36592 -218.77624 -233.27208 0 1498000 -233.27372 -233.27372 8.0648981 20.080195 -0.17274449 4.2872435 -233.27372 0 1498100 -233.27373 -233.27373 0.11213589 0.13696425 0.032880557 0.16656286 -233.27373 0 1498200 -233.27373 -233.27373 -0.02557406 0.0083841108 -0.034649083 -0.050457208 -233.27373 0 1498298 -233.27373 -233.27373 -0.00079773114 0.0064991908 -0.0033081321 -0.0055842521 -233.27373 0 Loop time of 5.94363 on 1 procs for 402 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.270006016 -233.273727492 -233.273727492 Force two-norm initial, final = 0.926145 2.01957e-05 Force max component initial, final = 0.843514 1.42067e-05 Final line search alpha, max atom move = 1 1.42067e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8487 | 4.8487 | 4.8487 | 0.0 | 81.58 Neigh | 0.51166 | 0.51166 | 0.51166 | 0.0 | 8.61 Comm | 0.20828 | 0.20828 | 0.20828 | 0.0 | 3.50 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.00 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.01 Other | | 0.374 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27626 ave 27626 max 27626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27626 Ave neighs/atom = 238.155 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498298 -233.1892 -233.1892 84.424826 -137.12069 36.454206 353.94096 -233.1892 0 1498300 -233.18944 -233.18944 27.817152 54.552802 43.703726 -14.805072 -233.18944 0 1498400 -233.19232 -233.19232 -2.3295728 8.5848495 0.097510518 -15.671079 -233.19232 0 1498500 -233.19234 -233.19234 0.27136922 -0.63459358 1.276497 0.17220425 -233.19234 0 1498600 -233.19234 -233.19234 -0.048240332 0.18033032 -0.27938729 -0.045664031 -233.19234 0 1498700 -233.19234 -233.19234 0.017406279 0.17197282 -0.36948661 0.24973263 -233.19234 0 1498800 -233.19234 -233.19234 -0.00018204387 0.00018982967 0.00045086243 -0.0011868237 -233.19234 0 1498852 -233.19234 -233.19234 0.00067941557 0.00096207628 0.00039777067 0.00067839975 -233.19234 0 Loop time of 7.86773 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 = -233.189199151 -233.192337032 -233.192337032 Force two-norm initial, final = 0.852938 2.75582e-06 Force max component initial, final = 0.773514 2.10348e-06 Final line search alpha, max atom move = 1 2.10348e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7603 | 6.7603 | 6.7603 | 0.0 | 85.92 Neigh | 0.47772 | 0.47772 | 0.47772 | 0.0 | 6.07 Comm | 0.19452 | 0.19452 | 0.19452 | 0.0 | 2.47 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.021541 | 0.021541 | 0.021541 | 0.0 | 0.27 Other | | 0.4135 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27782 ave 27782 max 27782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27782 Ave neighs/atom = 239.5 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 : 1498852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498852 -233.1196 -233.1196 72.072938 -121.77015 31.261218 306.72775 -233.1196 0 1498900 -233.12186 -233.12186 -0.92979955 5.9807312 -4.0372683 -4.7328615 -233.12186 0 1499000 -233.12194 -233.12194 3.0192698 -3.9071534 8.9884588 3.9765039 -233.12194 0 1499100 -233.12194 -233.12194 -0.020301576 -0.093314563 0.13763191 -0.10522208 -233.12194 0 1499200 -233.12194 -233.12194 -0.0059831675 0.0056522485 -0.037156786 0.013555035 -233.12194 0 1499300 -233.12194 -233.12194 -0.00045856457 -0.0050969712 0.002902004 0.00081927345 -233.12194 0 1499400 -233.12194 -233.12194 -6.8280194e-05 -2.2060452e-05 -0.00031589819 0.00013311806 -233.12194 0 1499500 -233.12194 -233.12194 -4.6736958e-07 -6.2083405e-08 -5.2707803e-07 -8.129473e-07 -233.12194 0 1499579 -233.12194 -233.12194 -9.2858549e-09 -3.6680325e-08 1.0996994e-07 -1.0114718e-07 -233.12194 0 Loop time of 10.4703 on 1 procs for 727 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 = -233.119597139 -233.121944125 -233.121944125 Force two-norm initial, final = 0.741439 3.57762e-10 Force max component initial, final = 0.670499 2.40426e-10 Final line search alpha, max atom move = 1 2.40426e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0036 | 9.0036 | 9.0036 | 0.0 | 85.99 Neigh | 0.43089 | 0.43089 | 0.43089 | 0.0 | 4.12 Comm | 0.20126 | 0.20126 | 0.20126 | 0.0 | 1.92 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.058592 | 0.058592 | 0.058592 | 0.0 | 0.56 Other | | 0.7757 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27757 ave 27757 max 27757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27757 Ave neighs/atom = 239.284 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 : 1499579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499579 -233.06363 -233.06363 61.759391 -90.560359 27.383369 248.45516 -233.06363 0 1499600 -233.06496 -233.06496 2.4860201 -2.3172239 4.2302626 5.5450215 -233.06496 0 1499700 -233.06516 -233.06516 -0.065953966 0.8985695 -3.1294856 2.0330542 -233.06516 0 1499800 -233.06516 -233.06516 0.16144469 -0.4510664 1.0155195 -0.080119031 -233.06516 0 1499900 -233.06516 -233.06516 -0.4161652 -0.44169084 -0.80161377 -0.0051910036 -233.06516 0 1500000 -233.06516 -233.06516 -0.084337127 0.54136343 -0.13138036 -0.66299445 -233.06516 0 1500100 -233.06516 -233.06516 -0.0011725578 -0.0020472112 -0.0031177378 0.0016472757 -233.06516 0 1500200 -233.06516 -233.06516 -0.006205203 -0.0079644155 -0.0081130193 -0.002538174 -233.06516 0 1500300 -233.06516 -233.06516 -1.883404e-05 -7.2733912e-05 -7.0796009e-05 8.7027803e-05 -233.06516 0 1500400 -233.06516 -233.06516 -1.4874716e-08 -4.8346812e-07 -2.0693255e-07 6.4577652e-07 -233.06516 0 1500500 -233.06516 -233.06516 2.8457362e-09 9.5403997e-10 3.7977138e-09 3.7854548e-09 -233.06516 0 1500525 -233.06516 -233.06516 4.9188372e-10 2.7236692e-10 -1.9705733e-09 3.1738576e-09 -233.06516 0 Loop time of 13.1977 on 1 procs for 946 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 = -233.063634467 -233.065163828 -233.065163828 Force two-norm initial, final = 0.594972 8.99875e-12 Force max component initial, final = 0.543237 6.93917e-12 Final line search alpha, max atom move = 1 6.93917e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.331 | 11.331 | 11.331 | 0.0 | 85.86 Neigh | 0.29668 | 0.29668 | 0.29668 | 0.0 | 2.25 Comm | 0.42725 | 0.42725 | 0.42725 | 0.0 | 3.24 Output | 0.01675 | 0.01675 | 0.01675 | 0.0 | 0.13 Modify | 0.022403 | 0.022403 | 0.022403 | 0.0 | 0.17 Other | | 1.104 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27750 ave 27750 max 27750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27750 Ave neighs/atom = 239.224 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 : 1500525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500525 -233.0229 -233.0229 45.928322 -67.809294 20.223388 185.37087 -233.0229 0 1500600 -233.02371 -233.02371 -1.0732649 -1.0930183 -1.4471401 -0.6796363 -233.02371 0 1500700 -233.02373 -233.02373 -0.23065619 -0.42939159 -1.3657971 1.1032201 -233.02373 0 1500800 -233.02373 -233.02373 0.82064489 0.25782071 1.1569848 1.0471292 -233.02373 0 1500900 -233.02373 -233.02373 0.094306848 1.5571335 1.3552955 -2.6295084 -233.02373 0 1501000 -233.02373 -233.02373 0.14732198 0.21928793 0.12587866 0.096799355 -233.02373 0 1501100 -233.02373 -233.02373 0.031858197 0.012028783 0.038070783 0.045475025 -233.02373 0 1501200 -233.02373 -233.02373 0.00075252876 0.00078514853 0.00042067468 0.0010517631 -233.02373 0 1501300 -233.02373 -233.02373 -1.0964194e-05 3.0417858e-05 -6.0073773e-05 -3.2366667e-06 -233.02373 0 1501400 -233.02373 -233.02373 2.346405e-08 2.4027198e-08 2.8476745e-08 1.7888206e-08 -233.02373 0 1501489 -233.02373 -233.02373 3.255914e-09 -2.2957382e-09 6.8605888e-09 5.2028912e-09 -233.02373 0 Loop time of 13.2306 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.022898082 -233.023730197 -233.023730197 Force two-norm initial, final = 0.443731 3.044e-11 Force max component initial, final = 0.405382 1.50047e-11 Final line search alpha, max atom move = 1 1.50047e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.745 | 11.745 | 11.745 | 0.0 | 88.77 Neigh | 0.25539 | 0.25539 | 0.25539 | 0.0 | 1.93 Comm | 0.32536 | 0.32536 | 0.32536 | 0.0 | 2.46 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.001991 | 0.001991 | 0.001991 | 0.0 | 0.02 Other | | 0.9024 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27768 ave 27768 max 27768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27768 Ave neighs/atom = 239.379 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 : 1501489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501489 -232.99829 -232.99829 28.148286 -41.351824 11.647048 114.14963 -232.99829 0 1501500 -232.99854 -232.99854 2.837248 -3.2665275 8.8709758 2.9072956 -232.99854 0 1501600 -232.99861 -232.99861 -0.42672645 -0.91374352 -0.83136618 0.46493035 -232.99861 0 1501700 -232.99861 -232.99861 -0.42327803 0.0060086261 -0.35746507 -0.91837765 -232.99861 0 1501800 -232.99861 -232.99861 0.015533139 0.07332815 0.13346353 -0.16019226 -232.99861 0 1501900 -232.99861 -232.99861 0.0332914 0.088212766 -0.094555813 0.10621725 -232.99861 0 1502000 -232.99861 -232.99861 -0.0086456021 0.023677753 -0.0047116994 -0.044902859 -232.99861 0 1502100 -232.99861 -232.99861 -0.010253467 -0.0070930001 -0.03043306 0.0067656577 -232.99861 0 1502200 -232.99861 -232.99861 -0.00010840033 0.00025415557 -0.0005531116 -2.6244961e-05 -232.99861 0 1502300 -232.99861 -232.99861 -6.5644965e-05 -2.5048502e-05 -6.9752734e-05 -0.00010213366 -232.99861 0 1502400 -232.99861 -232.99861 -2.2469017e-06 1.0870463e-06 7.1778598e-07 -8.5455372e-06 -232.99861 0 1502467 -232.99861 -232.99861 -3.9809373e-08 -5.0571759e-08 -5.5505677e-08 -1.3350684e-08 -232.99861 0 Loop time of 13.2053 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.998290091 -232.998607509 -232.998607509 Force two-norm initial, final = 0.272706 1.70597e-10 Force max component initial, final = 0.249665 1.21408e-10 Final line search alpha, max atom move = 1 1.21408e-10 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.742 | 11.742 | 11.742 | 0.0 | 88.92 Neigh | 0.20089 | 0.20089 | 0.20089 | 0.0 | 1.52 Comm | 0.30351 | 0.30351 | 0.30351 | 0.0 | 2.30 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.022386 | 0.022386 | 0.022386 | 0.0 | 0.17 Other | | 0.9364 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27790 ave 27790 max 27790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27790 Ave neighs/atom = 239.569 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 : 1502467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502467 -232.99012 -232.99012 9.2609284 -13.777514 3.8923725 37.667927 -232.99012 0 1502500 -232.99017 -232.99017 2.9770602 2.3462251 8.6725894 -2.0876338 -232.99017 0 1502600 -232.99017 -232.99017 0.1907995 -0.10796248 -0.37716116 1.0575221 -232.99017 0 1502700 -232.99017 -232.99017 -0.00391341 -0.0077090266 0.0095962236 -0.013627427 -232.99017 0 1502800 -232.99017 -232.99017 3.4270359e-05 9.5365182e-05 -9.406133e-05 0.00010150723 -232.99017 0 1502900 -232.99017 -232.99017 3.5467402e-05 5.1475559e-05 -1.27217e-06 5.6198818e-05 -232.99017 0 1503000 -232.99017 -232.99017 -5.6312791e-10 2.1901925e-08 -1.7627997e-08 -5.9633115e-09 -232.99017 0 1503100 -232.99017 -232.99017 9.0681577e-09 1.5305309e-08 -9.6681356e-10 1.2865978e-08 -232.99017 0 1503115 -232.99017 -232.99017 -5.0208117e-10 -1.2916382e-08 8.3906731e-09 3.0194652e-09 -232.99017 0 Loop time of 9.36039 on 1 procs for 648 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 = -232.990124823 -232.990168857 -232.990168857 Force two-norm initial, final = 0.0906271 3.49881e-11 Force max component initial, final = 0.0823936 2.82541e-11 Final line search alpha, max atom move = 1 2.82541e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4855 | 8.4855 | 8.4855 | 0.0 | 90.65 Neigh | 0.070534 | 0.070534 | 0.070534 | 0.0 | 0.75 Comm | 0.23564 | 0.23564 | 0.23564 | 0.0 | 2.52 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0013299 | 0.0013299 | 0.0013299 | 0.0 | 0.01 Other | | 0.5671 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27775 ave 27775 max 27775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27775 Ave neighs/atom = 239.44 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 : 1503115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503115 -232.99873 -232.99873 -9.0876862 14.784716 -4.160819 -37.886956 -232.99873 0 1503200 -232.99878 -232.99878 -0.32293802 0.13651671 -1.2513949 0.14606417 -232.99878 0 1503300 -232.99878 -232.99878 -0.49564073 -0.83372153 -0.34410865 -0.30909202 -232.99878 0 1503400 -232.99878 -232.99878 0.062426977 -0.02594337 -0.026840093 0.24006439 -232.99878 0 1503500 -232.99878 -232.99878 -0.023701794 -0.022737951 -0.027692134 -0.020675298 -232.99878 0 1503600 -232.99878 -232.99878 0.0097633887 -0.00093947401 0.015940525 0.014289115 -232.99878 0 1503700 -232.99878 -232.99878 -8.142428e-06 3.0597104e-05 -3.2511642e-05 -2.2512747e-05 -232.99878 0 1503800 -232.99878 -232.99878 9.9183556e-10 1.9084143e-10 -5.06716e-09 7.8518253e-09 -232.99878 0 1503900 -232.99878 -232.99878 -6.2244318e-09 -1.1429863e-08 -2.1982927e-10 -7.0236032e-09 -232.99878 0 1503983 -232.99878 -232.99878 7.9314929e-10 -8.6998448e-09 6.1837174e-09 4.8955753e-09 -232.99878 0 Loop time of 11.3175 on 1 procs for 868 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 = -232.99873399 -232.998780482 -232.998780482 Force two-norm initial, final = 0.0919864 2.85245e-11 Force max component initial, final = 0.0828751 1.90294e-11 Final line search alpha, max atom move = 1 1.90294e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.21 | 10.21 | 10.21 | 0.0 | 90.22 Neigh | 0.11448 | 0.11448 | 0.11448 | 0.0 | 1.01 Comm | 0.24377 | 0.24377 | 0.24377 | 0.0 | 2.15 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.018025 | 0.018025 | 0.018025 | 0.0 | 0.16 Other | | 0.7304 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27809 ave 27809 max 27809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27809 Ave neighs/atom = 239.733 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 : 1503983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503983 -233.02399 -233.02399 -26.159788 44.53637 -11.887351 -111.12838 -233.02399 0 1504000 -233.02426 -233.02426 -4.8461505 -7.3539691 -3.0567634 -4.1277191 -233.02426 0 1504100 -233.02431 -233.02431 0.55501636 -2.5268024 -0.19361898 4.3854705 -233.02431 0 1504200 -233.02431 -233.02431 -0.21268145 -0.010941863 0.036586318 -0.6636888 -233.02431 0 1504300 -233.02431 -233.02431 -0.0019161527 0.058892396 -0.17393155 0.10929069 -233.02431 0 1504400 -233.02431 -233.02431 0.0050776406 0.028377716 0.0043624589 -0.017507253 -233.02431 0 1504489 -233.02431 -233.02431 -3.2134224e-05 -8.6114783e-05 -9.5349081e-06 -7.529804e-07 -233.02431 0 Loop time of 7.0973 on 1 procs for 506 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 = -233.023990968 -233.024312147 -233.024312147 Force two-norm initial, final = 0.26901 1.06712e-06 Force max component initial, final = 0.243079 2.28545e-07 Final line search alpha, max atom move = 1 2.28545e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1647 | 6.1647 | 6.1647 | 0.0 | 86.86 Neigh | 0.25332 | 0.25332 | 0.25332 | 0.0 | 3.57 Comm | 0.16975 | 0.16975 | 0.16975 | 0.0 | 2.39 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.021464 | 0.021464 | 0.021464 | 0.0 | 0.30 Other | | 0.4878 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27793 ave 27793 max 27793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27793 Ave neighs/atom = 239.595 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 : 1504489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504489 -233.06545 -233.06545 -40.657706 69.318827 -16.039263 -175.25268 -233.06545 0 1504500 -233.06611 -233.06611 -6.2025609 -10.091327 -17.572916 9.0565602 -233.06611 0 1504600 -233.06625 -233.06625 -0.08201846 0.34088874 0.19379143 -0.78073555 -233.06625 0 1504700 -233.06625 -233.06625 -0.18815659 -0.41342076 -0.17589898 0.024849969 -233.06625 0 1504800 -233.06625 -233.06625 0.011464941 0.0029325791 -0.0022322659 0.033694511 -233.06625 0 1504900 -233.06625 -233.06625 -0.041487644 -0.035126647 -0.019119546 -0.07021674 -233.06625 0 1505000 -233.06625 -233.06625 0.00085870229 -0.0052812717 0.0017047396 0.0061526389 -233.06625 0 1505100 -233.06625 -233.06625 0.00041871633 0.00052864116 0.00063850433 8.9003514e-05 -233.06625 0 1505200 -233.06625 -233.06625 -0.00016516932 -0.00016360472 -0.00016349066 -0.00016841257 -233.06625 0 1505287 -233.06625 -233.06625 -3.5234952e-07 -8.0999542e-07 -8.524211e-07 6.0536795e-07 -233.06625 0 Loop time of 11.5031 on 1 procs for 798 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 = -233.06544702 -233.066252918 -233.066252918 Force two-norm initial, final = 0.42323 2.89965e-09 Force max component initial, final = 0.383308 1.86423e-09 Final line search alpha, max atom move = 1 1.86423e-09 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.352 | 10.352 | 10.352 | 0.0 | 90.00 Neigh | 0.15915 | 0.15915 | 0.15915 | 0.0 | 1.38 Comm | 0.2967 | 0.2967 | 0.2967 | 0.0 | 2.58 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.001662 | 0.001662 | 0.001662 | 0.0 | 0.01 Other | | 0.6928 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27816 ave 27816 max 27816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27816 Ave neighs/atom = 239.793 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505287 -233.12197 -233.12197 -56.891278 87.78969 -19.558178 -238.90535 -233.12197 0 1505300 -233.12319 -233.12319 7.8776915 -24.810406 22.767476 25.676005 -233.12319 0 1505400 -233.12346 -233.12346 -1.985639 -0.95756196 1.0657488 -6.065104 -233.12346 0 1505500 -233.12347 -233.12347 0.15413224 0.062090212 0.27066101 0.12964551 -233.12347 0 1505600 -233.12347 -233.12347 0.11381498 0.40263555 0.082225921 -0.14341655 -233.12347 0 1505700 -233.12347 -233.12347 0.091056141 0.14182416 0.16988742 -0.038543161 -233.12347 0 1505800 -233.12347 -233.12347 0.00070657065 -0.0023230794 0.0042563268 0.00018646446 -233.12347 0 1505842 -233.12347 -233.12347 0.0023990276 0.0074650317 0.00079396908 -0.0010619181 -233.12347 0 Loop time of 8.36328 on 1 procs for 555 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.121970995 -233.123465818 -233.123465818 Force two-norm initial, final = 0.571175 1.70025e-05 Force max component initial, final = 0.522457 1.63203e-05 Final line search alpha, max atom move = 1 1.63203e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9271 | 6.9271 | 6.9271 | 0.0 | 82.83 Neigh | 0.52707 | 0.52707 | 0.52707 | 0.0 | 6.30 Comm | 0.21631 | 0.21631 | 0.21631 | 0.0 | 2.59 Output | 0.020958 | 0.020958 | 0.020958 | 0.0 | 0.25 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.01 Other | | 0.6707 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27834 ave 27834 max 27834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27834 Ave neighs/atom = 239.948 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 : 1505842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505842 -233.19202 -233.19202 -69.291386 115.12548 -26.277194 -296.72245 -233.19202 0 1505900 -233.19424 -233.19424 5.7990915 11.156442 0.69328464 5.5475476 -233.19424 0 1506000 -233.1943 -233.1943 0.21861149 0.23648688 -0.096190394 0.51553798 -233.1943 0 1506100 -233.19431 -233.19431 -0.032940051 -0.051514661 -0.10510104 0.057795542 -233.19431 0 1506200 -233.19431 -233.19431 -0.00019241602 -8.4048924e-05 -0.0037981632 0.003304964 -233.19431 0 1506300 -233.19431 -233.19431 0.00019052179 0.0001429226 0.00018323129 0.00024541149 -233.19431 0 1506400 -233.19431 -233.19431 1.407471e-07 1.1747502e-08 3.8094382e-07 2.9549965e-08 -233.19431 0 1506500 -233.19431 -233.19431 -7.5995658e-09 -9.003743e-09 -9.6070677e-09 -4.1878868e-09 -233.19431 0 1506600 -233.19431 -233.19431 1.7748931e-08 7.22274e-09 3.7659108e-08 8.3649448e-09 -233.19431 0 1506613 -233.19431 -233.19431 1.0541044e-08 1.7361598e-08 1.4199485e-08 6.2048384e-11 -233.19431 0 Loop time of 11.2884 on 1 procs for 771 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 = -233.192015622 -233.194305449 -233.194305449 Force two-norm initial, final = 0.713791 5.10602e-11 Force max component initial, final = 0.648776 3.79463e-11 Final line search alpha, max atom move = 1 3.79463e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9392 | 9.9392 | 9.9392 | 0.0 | 88.05 Neigh | 0.36339 | 0.36339 | 0.36339 | 0.0 | 3.22 Comm | 0.28403 | 0.28403 | 0.28403 | 0.0 | 2.52 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0016525 | 0.0016525 | 0.0016525 | 0.0 | 0.01 Other | | 0.6999 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27844 ave 27844 max 27844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27844 Ave neighs/atom = 240.034 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506613 -233.27312 -233.27312 -82.971873 124.39101 -35.320623 -337.986 -233.27312 0 1506700 -233.2761 -233.2761 -21.676442 -14.123252 -24.634997 -26.271076 -233.2761 0 1506800 -233.27615 -233.27615 0.26398516 -0.61364946 0.900659 0.50494592 -233.27615 0 1506900 -233.27615 -233.27615 0.71992819 0.29205133 1.0066205 0.86111276 -233.27615 0 1507000 -233.27615 -233.27615 -0.21139216 -0.30205453 -0.064867491 -0.26725447 -233.27615 0 1507100 -233.27615 -233.27615 0.014347051 -0.021977256 0.033316462 0.031701946 -233.27615 0 1507200 -233.27615 -233.27615 0.032648577 0.028197351 0.031583713 0.038164667 -233.27615 0 1507300 -233.27615 -233.27615 0.0096711118 0.02605513 -0.0037851829 0.0067433877 -233.27615 0 1507400 -233.27615 -233.27615 8.3401779e-07 3.5578964e-05 -5.6340564e-05 2.3263653e-05 -233.27615 0 1507500 -233.27615 -233.27615 -2.6678165e-06 4.81965e-07 -6.6757043e-06 -1.80971e-06 -233.27615 0 1507600 -233.27615 -233.27615 -2.0741764e-08 -1.2476212e-08 -3.9858826e-08 -9.890253e-09 -233.27615 0 1507631 -233.27615 -233.27615 -7.1137699e-10 -2.0730522e-09 -1.4885921e-09 1.4275133e-09 -233.27615 0 Loop time of 14.9781 on 1 procs for 1018 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 = -233.273121486 -233.276149781 -233.276149781 Force two-norm initial, final = 0.809107 1.10216e-11 Force max component initial, final = 0.738835 4.52965e-12 Final line search alpha, max atom move = 1 4.52965e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.96 | 12.96 | 12.96 | 0.0 | 86.52 Neigh | 0.58166 | 0.58166 | 0.58166 | 0.0 | 3.88 Comm | 0.41851 | 0.41851 | 0.41851 | 0.0 | 2.79 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0025804 | 0.0025804 | 0.0025804 | 0.0 | 0.02 Other | | 1.015 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27684 ave 27684 max 27684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27684 Ave neighs/atom = 238.655 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507631 -233.36161 -233.36161 -89.949843 132.73144 -38.071538 -364.50943 -233.36161 0 1507700 -233.3651 -233.3651 7.161073 2.5527153 7.8141778 11.116326 -233.3651 0 1507800 -233.36518 -233.36518 -1.4169226 -2.3444747 3.0998975 -5.0061905 -233.36518 0 1507900 -233.36518 -233.36518 0.0038190325 0.01084848 -0.0074571677 0.0080657848 -233.36518 0 1508000 -233.36518 -233.36518 0.0012378368 0.016938543 0.020568014 -0.033793046 -233.36518 0 1508100 -233.36518 -233.36518 4.9349312e-06 2.9092455e-05 -2.5303028e-05 1.1015367e-05 -233.36518 0 1508200 -233.36518 -233.36518 3.6263435e-08 -4.01509e-07 -5.577613e-07 1.0680606e-06 -233.36518 0 1508248 -233.36518 -233.36518 7.3853939e-08 -2.4374249e-08 -6.4011534e-09 2.5233722e-07 -233.36518 0 Loop time of 9.46005 on 1 procs for 617 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 = -233.361607981 -233.36517783 -233.36517783 Force two-norm initial, final = 0.87142 5.58283e-10 Force max component initial, final = 0.796609 5.51529e-10 Final line search alpha, max atom move = 1 5.51529e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7253 | 7.7253 | 7.7253 | 0.0 | 81.66 Neigh | 0.84092 | 0.84092 | 0.84092 | 0.0 | 8.89 Comm | 0.22483 | 0.22483 | 0.22483 | 0.0 | 2.38 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.017645 | 0.017645 | 0.017645 | 0.0 | 0.19 Other | | 0.6511 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 122 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508248 -233.45241 -233.45241 -87.379633 135.89665 -38.055091 -359.98045 -233.45241 0 1508300 -233.45594 -233.45594 0.10091989 -5.0285537 -1.1220935 6.4534069 -233.45594 0 1508400 -233.4561 -233.4561 0.2815837 0.84948513 -0.81192808 0.80719407 -233.4561 0 1508500 -233.4561 -233.4561 -0.4603947 -0.69808248 -0.59269156 -0.090410046 -233.4561 0 1508600 -233.4561 -233.4561 -0.2642518 0.23324194 -1.1984758 0.17247841 -233.4561 0 1508700 -233.4561 -233.4561 0.015476704 0.013374048 0.003713985 0.029342077 -233.4561 0 1508800 -233.4561 -233.4561 0.01478844 -0.0023964462 0.02435818 0.022403587 -233.4561 0 1508900 -233.4561 -233.4561 0.0034768445 0.0043111498 0.0020145254 0.0041048582 -233.4561 0 1508932 -233.4561 -233.4561 0.00027056909 0.00057543663 0.00026253064 -2.6259995e-05 -233.4561 0 Loop time of 10.1696 on 1 procs for 684 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 = -233.452414661 -233.456103345 -233.456103345 Force two-norm initial, final = 0.865132 2.58311e-06 Force max component initial, final = 0.786499 1.2566e-06 Final line search alpha, max atom move = 1 1.2566e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4202 | 8.4202 | 8.4202 | 0.0 | 82.80 Neigh | 0.61708 | 0.61708 | 0.61708 | 0.0 | 6.07 Comm | 0.32374 | 0.32374 | 0.32374 | 0.0 | 3.18 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0016608 | 0.0016608 | 0.0016608 | 0.0 | 0.02 Other | | 0.8066 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27679 ave 27679 max 27679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27679 Ave neighs/atom = 238.612 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508932 -233.53901 -233.53901 -82.011694 126.81239 -35.257401 -337.59007 -233.53901 0 1509000 -233.54222 -233.54222 -3.7791385 -8.0123 -4.1787173 0.8536018 -233.54222 0 1509100 -233.54229 -233.54229 1.8430907 1.313426 0.94784439 3.2680017 -233.54229 0 1509200 -233.5423 -233.5423 -0.14883171 0.4467221 -0.010707137 -0.88251008 -233.5423 0 1509300 -233.5423 -233.5423 -0.11465829 0.2465887 -0.41112423 -0.17943934 -233.5423 0 1509400 -233.5423 -233.5423 -0.36063862 -0.36068191 -0.47160566 -0.24962829 -233.5423 0 1509500 -233.5423 -233.5423 -0.17494799 -0.064262163 -0.27458875 -0.18599307 -233.5423 0 1509600 -233.5423 -233.5423 -0.044468721 -0.052841468 -0.14172462 0.061159919 -233.5423 0 1509700 -233.5423 -233.5423 0.015355002 0.074111634 -0.01531832 -0.012728308 -233.5423 0 1509800 -233.5423 -233.5423 0.0016187527 -0.025589608 0.046239199 -0.015793333 -233.5423 0 1509900 -233.5423 -233.5423 -1.9811176e-05 0.0004413288 -0.00028062409 -0.00022013824 -233.5423 0 1510000 -233.5423 -233.5423 -5.8426047e-06 3.8293618e-06 6.6127042e-06 -2.796988e-05 -233.5423 0 1510100 -233.5423 -233.5423 -1.1110872e-09 -7.9786959e-10 -1.6327222e-09 -9.0266976e-10 -233.5423 0 1510135 -233.5423 -233.5423 1.1344105e-08 3.3707574e-08 9.6648751e-09 -9.3401325e-09 -233.5423 0 Loop time of 17.6279 on 1 procs for 1203 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 = -233.539007436 -233.542297104 -233.542297104 Force two-norm initial, final = 0.810939 8.13414e-11 Force max component initial, final = 0.737385 7.35905e-11 Final line search alpha, max atom move = 1 7.35905e-11 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.203 | 15.203 | 15.203 | 0.0 | 86.24 Neigh | 0.60218 | 0.60218 | 0.60218 | 0.0 | 3.42 Comm | 0.47168 | 0.47168 | 0.47168 | 0.0 | 2.68 Output | 0.037842 | 0.037842 | 0.037842 | 0.0 | 0.21 Modify | 0.023595 | 0.023595 | 0.023595 | 0.0 | 0.13 Other | | 1.29 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510135 -233.61353 -233.61353 -73.688925 104.28282 -32.124308 -293.22529 -233.61353 0 1510200 -233.61593 -233.61593 1.8629193 -2.7914607 6.6198858 1.7603326 -233.61593 0 1510300 -233.61599 -233.61599 -0.088309601 -0.61528327 0.56685899 -0.21650452 -233.61599 0 1510400 -233.61599 -233.61599 0.055501888 0.20315347 -0.270309 0.23366119 -233.61599 0 1510500 -233.61599 -233.61599 0.023364873 0.030537376 0.0206284 0.018928845 -233.61599 0 1510600 -233.61599 -233.61599 0.0044282181 0.00010839301 -0.0079824331 0.021158694 -233.61599 0 1510700 -233.61599 -233.61599 2.4278954e-05 0.00012582449 3.1332796e-05 -8.4320422e-05 -233.61599 0 1510800 -233.61599 -233.61599 5.4983283e-06 -1.3455207e-05 1.2164809e-05 1.7785383e-05 -233.61599 0 1510900 -233.61599 -233.61599 1.0818816e-07 1.7385551e-07 1.5043564e-07 2.7333224e-10 -233.61599 0 1510930 -233.61599 -233.61599 -9.8836179e-10 1.9745419e-09 -2.6310784e-08 2.1371157e-08 -233.61599 0 Loop time of 11.6099 on 1 procs for 795 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 = -233.613531851 -233.615992891 -233.615992891 Force two-norm initial, final = 0.699959 7.98436e-11 Force max component initial, final = 0.640331 5.74502e-11 Final line search alpha, max atom move = 1 5.74502e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.053 | 10.053 | 10.053 | 0.0 | 86.59 Neigh | 0.44 | 0.44 | 0.44 | 0.0 | 3.79 Comm | 0.30374 | 0.30374 | 0.30374 | 0.0 | 2.62 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.022007 | 0.022007 | 0.022007 | 0.0 | 0.19 Other | | 0.7912 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 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 : 1510930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510930 -233.66797 -233.66797 -53.834358 73.478191 -26.428622 -208.55264 -233.66797 0 1511000 -233.66922 -233.66922 3.5903112 -0.30587808 5.598647 5.4781648 -233.66922 0 1511100 -233.66927 -233.66927 -0.85474363 -0.57472147 -1.5073167 -0.48219269 -233.66927 0 1511200 -233.66927 -233.66927 0.72756292 0.50413097 1.5538981 0.12465968 -233.66927 0 1511300 -233.66927 -233.66927 0.055748746 -0.03045284 -0.023043545 0.22074262 -233.66927 0 1511400 -233.66927 -233.66927 0.054954779 -0.12059274 0.23643249 0.049024585 -233.66927 0 1511500 -233.66927 -233.66927 0.037599746 0.071940824 -0.059620412 0.10047883 -233.66927 0 1511600 -233.66927 -233.66927 0.014590431 -0.010373812 -0.013988853 0.068133959 -233.66927 0 1511700 -233.66927 -233.66927 -0.0066942533 0.0056113934 -0.011339964 -0.01435419 -233.66927 0 1511800 -233.66927 -233.66927 -0.00016084177 -0.00090760211 -4.8743663e-05 0.00047382047 -233.66927 0 1511900 -233.66927 -233.66927 0.0017523804 0.0013703685 0.0022885843 0.0015981884 -233.66927 0 1512000 -233.66927 -233.66927 -2.5709182e-08 -4.7032547e-06 4.274981e-06 3.5114611e-07 -233.66927 0 1512049 -233.66927 -233.66927 2.054192e-06 9.3790965e-07 -6.1608845e-07 5.8407548e-06 -233.66927 0 Loop time of 16.3262 on 1 procs for 1119 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 = -233.667972294 -233.669270959 -233.669270959 Force two-norm initial, final = 0.498785 1.30402e-08 Force max component initial, final = 0.455335 1.27534e-08 Final line search alpha, max atom move = 1 1.27534e-08 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.332 | 14.332 | 14.332 | 0.0 | 87.78 Neigh | 0.4991 | 0.4991 | 0.4991 | 0.0 | 3.06 Comm | 0.3824 | 0.3824 | 0.3824 | 0.0 | 2.34 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.0023282 | 0.0023282 | 0.0023282 | 0.0 | 0.01 Other | | 1.11 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27672 ave 27672 max 27672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27672 Ave neighs/atom = 238.552 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 : 1512049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512049 -233.69524 -233.69524 -26.8222 31.41016 -5.8511412 -106.02562 -233.69524 0 1512100 -233.69558 -233.69558 -2.6377238 -4.5526953 -1.7770087 -1.5834674 -233.69558 0 1512200 -233.69559 -233.69559 0.48564121 1.0520113 0.55746634 -0.15255397 -233.69559 0 1512300 -233.6956 -233.6956 0.045165278 0.043363987 0.055672946 0.036458902 -233.6956 0 1512400 -233.6956 -233.6956 -0.053245147 -0.055180178 -0.052856301 -0.051698961 -233.6956 0 1512500 -233.6956 -233.6956 0.00022319522 0.00044674683 0.00020982374 1.30151e-05 -233.6956 0 1512600 -233.6956 -233.6956 7.5525699e-06 -4.4858385e-05 4.2736424e-05 2.4779671e-05 -233.6956 0 1512617 -233.6956 -233.6956 -5.7333747e-06 -5.4903251e-06 -1.1256823e-05 -4.5297588e-07 -233.6956 0 Loop time of 8.17089 on 1 procs for 568 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.695244492 -233.695597032 -233.695597032 Force two-norm initial, final = 0.248549 9.12594e-08 Force max component initial, final = 0.231454 2.45726e-08 Final line search alpha, max atom move = 1 2.45726e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1253 | 7.1253 | 7.1253 | 0.0 | 87.20 Neigh | 0.15166 | 0.15166 | 0.15166 | 0.0 | 1.86 Comm | 0.23003 | 0.23003 | 0.23003 | 0.0 | 2.82 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.01 Other | | 0.6625 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27682 ave 27682 max 27682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27682 Ave neighs/atom = 238.638 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 : 1512617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512617 -233.69153 -233.69153 4.7256015 -12.963128 10.575833 16.564099 -233.69153 0 1512700 -233.69157 -233.69157 0.58483771 0.26322152 0.20324448 1.2880471 -233.69157 0 1512800 -233.69157 -233.69157 -0.19964655 -0.38178199 0.0017985583 -0.21895622 -233.69157 0 1512900 -233.69157 -233.69157 -0.0017890717 -0.0021796908 -0.0011756066 -0.0020119178 -233.69157 0 1513000 -233.69157 -233.69157 -2.4969997e-06 -0.00012792136 0.00011152135 8.9090053e-06 -233.69157 0 1513100 -233.69157 -233.69157 -7.8040463e-09 3.4756137e-09 -3.1151986e-09 -2.3772554e-08 -233.69157 0 1513138 -233.69157 -233.69157 -4.7060952e-08 -6.251886e-08 -3.0355231e-08 -4.8308763e-08 -233.69157 0 Loop time of 7.33902 on 1 procs for 521 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 = -233.691529449 -233.691571723 -233.691571723 Force two-norm initial, final = 0.0552675 1.85292e-10 Force max component initial, final = 0.0361568 1.36474e-10 Final line search alpha, max atom move = 1 1.36474e-10 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5194 | 6.5194 | 6.5194 | 0.0 | 88.83 Neigh | 0.090941 | 0.090941 | 0.090941 | 0.0 | 1.24 Comm | 0.1687 | 0.1687 | 0.1687 | 0.0 | 2.30 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.02 Other | | 0.5587 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 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 : 1513138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513138 -233.6573 -233.6573 32.17068 -61.940562 22.960084 135.49252 -233.6573 0 1513200 -233.65783 -233.65783 1.7053903 -3.6157961 4.1334278 4.5985392 -233.65783 0 1513300 -233.65784 -233.65784 0.59056189 -0.028603982 0.8707012 0.92958845 -233.65784 0 1513400 -233.65785 -233.65785 -0.13131806 0.16958494 -0.66744416 0.10390504 -233.65785 0 1513500 -233.65785 -233.65785 -1.3875377 -0.96897527 -0.95785255 -2.2357853 -233.65785 0 1513600 -233.65785 -233.65785 -0.016616044 -0.019414456 -0.011869108 -0.018564569 -233.65785 0 1513700 -233.65785 -233.65785 -0.005709873 -0.013425437 -0.0039496544 0.00024547234 -233.65785 0 1513789 -233.65785 -233.65785 0.0028977467 0.0061845958 -0.0043545196 0.0068631638 -233.65785 0 Loop time of 9.48804 on 1 procs for 651 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 = -233.657295595 -233.657845924 -233.657845924 Force two-norm initial, final = 0.337269 2.25102e-05 Force max component initial, final = 0.295762 1.49803e-05 Final line search alpha, max atom move = 1 1.49803e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4156 | 8.4156 | 8.4156 | 0.0 | 88.70 Neigh | 0.28774 | 0.28774 | 0.28774 | 0.0 | 3.03 Comm | 0.20222 | 0.20222 | 0.20222 | 0.0 | 2.13 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0013518 | 0.0013518 | 0.0013518 | 0.0 | 0.01 Other | | 0.5809 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27676 ave 27676 max 27676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27676 Ave neighs/atom = 238.586 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 : 1513789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513789 -233.5976 -233.5976 59.918612 -98.054933 35.527731 242.28304 -233.5976 0 1513800 -233.59887 -233.59887 -11.175112 -2.9487232 -32.813079 2.2364665 -233.59887 0 1513900 -233.59922 -233.59922 -2.7414899 -2.4067636 -1.7394502 -4.0782559 -233.59922 0 1514000 -233.59923 -233.59923 -0.075750722 -0.16122026 0.050359571 -0.11639148 -233.59923 0 1514100 -233.59923 -233.59923 0.0054484267 0.060343207 -0.053308512 0.0093105849 -233.59923 0 1514200 -233.59923 -233.59923 -0.044275094 -0.011356303 -0.078432302 -0.043036677 -233.59923 0 1514300 -233.59923 -233.59923 -0.018632708 -0.026907954 -0.011777966 -0.017212204 -233.59923 0 1514400 -233.59923 -233.59923 -0.0015346994 -0.0023084363 -0.0015605488 -0.00073511304 -233.59923 0 1514403 -233.59923 -233.59923 0.0022922747 0.0049286429 -0.0013065839 0.0032547651 -233.59923 0 Loop time of 9.02035 on 1 procs for 614 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 = -233.597600657 -233.599228114 -233.599228114 Force two-norm initial, final = 0.589898 1.52771e-05 Force max component initial, final = 0.528915 1.07634e-05 Final line search alpha, max atom move = 1 1.07634e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8943 | 7.8943 | 7.8943 | 0.0 | 87.52 Neigh | 0.33369 | 0.33369 | 0.33369 | 0.0 | 3.70 Comm | 0.1946 | 0.1946 | 0.1946 | 0.0 | 2.16 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.021651 | 0.021651 | 0.021651 | 0.0 | 0.24 Other | | 0.5759 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27660 ave 27660 max 27660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27660 Ave neighs/atom = 238.448 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 : 1514403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514403 -233.5204 -233.5204 77.211267 -128.58156 44.14629 316.06907 -233.5204 0 1514500 -233.5231 -233.5231 -1.3485293 -0.21897953 -3.9610591 0.13445077 -233.5231 0 1514600 -233.52313 -233.52313 0.395297 0.050414866 0.27946398 0.85601217 -233.52313 0 1514700 -233.52313 -233.52313 -0.44786497 -0.635188 -0.20280681 -0.50560009 -233.52313 0 1514800 -233.52313 -233.52313 0.0012631764 0.0090532784 0.022616148 -0.027879897 -233.52313 0 1514900 -233.52313 -233.52313 0.00036249913 0.0024604305 -0.0040648791 0.0026919459 -233.52313 0 1515000 -233.52313 -233.52313 1.7743538e-06 2.2081606e-07 2.5152355e-06 2.5870098e-06 -233.52313 0 1515100 -233.52313 -233.52313 -3.067479e-06 -3.3518311e-06 -6.0148344e-06 1.6422854e-07 -233.52313 0 1515200 -233.52313 -233.52313 1.1220286e-08 7.0901757e-09 4.4000823e-09 2.2170601e-08 -233.52313 0 Loop time of 11.8282 on 1 procs for 797 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.520396315 -233.523126171 -233.523126171 Force two-norm initial, final = 0.769597 7.37656e-11 Force max component initial, final = 0.690104 4.84008e-11 Final line search alpha, max atom move = 1 4.84008e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.275 | 10.275 | 10.275 | 0.0 | 86.87 Neigh | 0.51303 | 0.51303 | 0.51303 | 0.0 | 4.34 Comm | 0.33902 | 0.33902 | 0.33902 | 0.0 | 2.87 Output | 0.02067 | 0.02067 | 0.02067 | 0.0 | 0.17 Modify | 0.001626 | 0.001626 | 0.001626 | 0.0 | 0.01 Other | | 0.6787 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515200 -233.43409 -233.43409 91.664189 -141.39913 49.456306 366.93539 -233.43409 0 1515300 -233.43753 -233.43753 -1.9765307 -0.34655073 -3.3902878 -2.1927535 -233.43753 0 1515400 -233.43758 -233.43758 -0.86443109 -2.6641948 2.3290424 -2.2581408 -233.43758 0 1515500 -233.43758 -233.43758 -0.2592106 -0.47155902 -0.58559526 0.27952248 -233.43758 0 1515600 -233.43758 -233.43758 -0.23612582 -0.4566527 -0.13763469 -0.11409009 -233.43758 0 1515700 -233.43758 -233.43758 0.12280632 0.080537243 0.19482131 0.093060406 -233.43758 0 1515800 -233.43758 -233.43758 -0.059578498 -0.047165471 -0.024989861 -0.10658016 -233.43758 0 1515900 -233.43758 -233.43758 0.0061447892 0.032526453 0.052461569 -0.066553654 -233.43758 0 1516000 -233.43758 -233.43758 -0.00010832037 -0.0024299061 0.00052520748 0.0015797375 -233.43758 0 1516100 -233.43758 -233.43758 3.7460378e-07 -2.6318543e-05 4.2733387e-06 2.3169016e-05 -233.43758 0 1516191 -233.43758 -233.43758 -1.7991165e-08 -6.8087016e-08 -6.3570151e-08 7.7683671e-08 -233.43758 0 Loop time of 14.6689 on 1 procs for 991 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 = -233.434087793 -233.437579853 -233.437579853 Force two-norm initial, final = 0.886115 5.1598e-10 Force max component initial, final = 0.80133 1.69627e-10 Final line search alpha, max atom move = 1 1.69627e-10 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.665 | 12.665 | 12.665 | 0.0 | 86.34 Neigh | 0.56148 | 0.56148 | 0.56148 | 0.0 | 3.83 Comm | 0.36663 | 0.36663 | 0.36663 | 0.0 | 2.50 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.022425 | 0.022425 | 0.022425 | 0.0 | 0.15 Other | | 1.053 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27629 ave 27629 max 27629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27629 Ave neighs/atom = 238.181 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 : 1516191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516191 -233.49136 -233.49136 -55.636669 -2.4868769 57.307363 -221.73049 -233.49136 0 1516200 -233.49228 -233.49228 -17.481415 31.850432 -123.60304 39.308363 -233.49228 0 1516300 -233.49269 -233.49269 1.2348823 -1.072434 5.9127897 -1.1357087 -233.49269 0 1516400 -233.49269 -233.49269 0.29674828 0.029782858 0.77226509 0.088196878 -233.49269 0 1516500 -233.49269 -233.49269 0.0028152813 -0.0020962855 0.009886153 0.00065597642 -233.49269 0 1516600 -233.49269 -233.49269 0.00061799648 0.00052397843 0.00080979893 0.00052021208 -233.49269 0 1516700 -233.49269 -233.49269 -7.6198925e-07 -5.4210437e-07 -8.4293097e-07 -9.0093241e-07 -233.49269 0 1516781 -233.49269 -233.49269 -4.5388454e-09 -7.6092762e-09 -3.6208221e-09 -2.3864379e-09 -233.49269 0 Loop time of 8.66163 on 1 procs for 590 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 = -233.491355004 -233.492694404 -233.492694404 Force two-norm initial, final = 0.513102 2.2645e-11 Force max component initial, final = 0.484346 1.66191e-11 Final line search alpha, max atom move = 1 1.66191e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5225 | 7.5225 | 7.5225 | 0.0 | 86.85 Neigh | 0.32767 | 0.32767 | 0.32767 | 0.0 | 3.78 Comm | 0.14803 | 0.14803 | 0.14803 | 0.0 | 1.71 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0012193 | 0.0012193 | 0.0012193 | 0.0 | 0.01 Other | | 0.662 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 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 : 1516781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516781 -233.40737 -233.40737 82.313067 -157.67948 60.627596 343.99108 -233.40737 0 1516800 -233.41019 -233.41019 7.4529601 -45.347962 60.301224 7.4056182 -233.41019 0 1516900 -233.41052 -233.41052 -2.0928471 0.96554109 -6.9018062 -0.34227635 -233.41052 0 1517000 -233.41053 -233.41053 0.71892975 1.1562628 1.5089233 -0.50839679 -233.41053 0 1517100 -233.41053 -233.41053 -0.44465729 -0.89143853 -0.2113512 -0.23118214 -233.41053 0 1517200 -233.41053 -233.41053 -0.49309383 -0.5033643 -0.37820458 -0.59771262 -233.41053 0 1517300 -233.41053 -233.41053 -0.00089739858 -0.0098353246 0.0092441602 -0.0021010313 -233.41053 0 1517400 -233.41053 -233.41053 -8.9128805e-05 -0.0005092045 9.707792e-05 0.00014474017 -233.41053 0 1517500 -233.41053 -233.41053 -0.0029265101 -0.0040461078 -7.0945868e-05 -0.0046624767 -233.41053 0 1517600 -233.41053 -233.41053 1.4520684e-08 -3.3674297e-07 4.7331715e-07 -9.3012131e-08 -233.41053 0 1517700 -233.41053 -233.41053 9.919965e-10 1.0245811e-09 -3.1912291e-09 5.1426374e-09 -233.41053 0 1517710 -233.41053 -233.41053 -3.3082048e-08 -3.0137456e-08 -2.2530829e-08 -4.6577859e-08 -233.41053 0 Loop time of 13.5831 on 1 procs for 929 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 = -233.407366491 -233.410526616 -233.410526616 Force two-norm initial, final = 0.856414 1.31311e-10 Force max component initial, final = 0.751293 1.01715e-10 Final line search alpha, max atom move = 1 1.01715e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.871 | 11.871 | 11.871 | 0.0 | 87.40 Neigh | 0.46915 | 0.46915 | 0.46915 | 0.0 | 3.45 Comm | 0.33035 | 0.33035 | 0.33035 | 0.0 | 2.43 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0019591 | 0.0019591 | 0.0019591 | 0.0 | 0.01 Other | | 0.9101 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27625 ave 27625 max 27625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27625 Ave neighs/atom = 238.147 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 : 1517710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517710 -233.32766 -233.32766 80.704365 -151.72093 56.191223 337.64281 -233.32766 0 1517800 -233.3306 -233.3306 0.17015755 3.3358004 -1.6875371 -1.1377906 -233.3306 0 1517900 -233.33063 -233.33063 -2.0352653 -3.0232323 -1.4118499 -1.6707136 -233.33063 0 1518000 -233.33063 -233.33063 -0.023863326 0.048495331 0.08255729 -0.2026426 -233.33063 0 1518100 -233.33063 -233.33063 -0.30919498 -0.59073687 -0.37064285 0.033794765 -233.33063 0 1518200 -233.33063 -233.33063 -0.091621023 -0.085853774 -0.13929339 -0.049715909 -233.33063 0 1518300 -233.33063 -233.33063 -0.025961132 -0.10176767 0.013049085 0.010835188 -233.33063 0 1518400 -233.33063 -233.33063 -0.005289769 -0.0038765322 -0.013242722 0.0012499474 -233.33063 0 1518500 -233.33063 -233.33063 -0.00020672405 -0.00017381312 -0.00029733392 -0.00014902512 -233.33063 0 1518541 -233.33063 -233.33063 1.2658606e-06 2.0359653e-06 4.5259407e-07 1.3090225e-06 -233.33063 0 Loop time of 12.2702 on 1 procs for 831 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 = -233.327661674 -233.330630638 -233.330630638 Force two-norm initial, final = 0.836763 6.33732e-09 Force max component initial, final = 0.737598 4.44972e-09 Final line search alpha, max atom move = 1 4.44972e-09 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.748 | 10.748 | 10.748 | 0.0 | 87.59 Neigh | 0.45799 | 0.45799 | 0.45799 | 0.0 | 3.73 Comm | 0.3975 | 0.3975 | 0.3975 | 0.0 | 3.24 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.022168 | 0.022168 | 0.022168 | 0.0 | 0.18 Other | | 0.6444 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27775 ave 27775 max 27775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27775 Ave neighs/atom = 239.44 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518541 -233.25568 -233.25568 73.363912 -138.75042 49.451007 309.39115 -233.25568 0 1518600 -233.25807 -233.25807 0.058672267 -0.21913613 -2.0172207 2.4123736 -233.25807 0 1518700 -233.25812 -233.25812 0.0058343196 0.12660503 -0.27002095 0.16091888 -233.25812 0 1518800 -233.25812 -233.25812 -0.077126628 -0.10700776 -0.4091965 0.28482438 -233.25812 0 1518900 -233.25812 -233.25812 0.41656615 0.2053079 0.65644907 0.38794148 -233.25812 0 1519000 -233.25812 -233.25812 -0.073678203 0.038093383 -0.10297286 -0.15615514 -233.25812 0 1519100 -233.25812 -233.25812 0.00011059834 0.00024066629 9.8676204e-05 -7.5474721e-06 -233.25812 0 1519200 -233.25812 -233.25812 2.8303005e-06 -3.434693e-06 -3.2249766e-06 1.5150571e-05 -233.25812 0 1519300 -233.25812 -233.25812 1.6423106e-07 1.6359347e-07 1.6804269e-07 1.6105703e-07 -233.25812 0 1519347 -233.25812 -233.25812 3.5944106e-08 5.1731085e-08 9.8045745e-08 -4.194451e-08 -233.25812 0 Loop time of 11.7683 on 1 procs for 806 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 = -233.255680267 -233.258124736 -233.258124736 Force two-norm initial, final = 0.765715 2.59901e-10 Force max component initial, final = 0.676037 2.1426e-10 Final line search alpha, max atom move = 1 2.1426e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.505 | 10.505 | 10.505 | 0.0 | 89.27 Neigh | 0.22297 | 0.22297 | 0.22297 | 0.0 | 1.89 Comm | 0.31336 | 0.31336 | 0.31336 | 0.0 | 2.66 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.00 Modify | 0.0017097 | 0.0017097 | 0.0017097 | 0.0 | 0.01 Other | | 0.7247 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27767 ave 27767 max 27767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27767 Ave neighs/atom = 239.371 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 : 1519347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519347 -233.19494 -233.19494 66.935447 -111.31395 44.667748 267.45254 -233.19494 0 1519400 -233.19666 -233.19666 -0.14798825 -3.4165309 -16.969479 19.942046 -233.19666 0 1519500 -233.19672 -233.19672 0.011963273 0.0022293032 0.20966184 -0.17600133 -233.19672 0 1519600 -233.19672 -233.19672 -0.21474939 -1.2752595 0.86114076 -0.23012941 -233.19672 0 1519700 -233.19672 -233.19672 -0.048939019 -0.078135693 0.1543791 -0.22306046 -233.19672 0 1519800 -233.19672 -233.19672 0.00012723812 -0.0010736355 0.0012503609 0.00020498894 -233.19672 0 1519900 -233.19672 -233.19672 0.00022050826 -3.3181687e-05 0.00061411902 8.058745e-05 -233.19672 0 1520000 -233.19672 -233.19672 6.5336521e-05 8.4989131e-05 0.00012137128 -1.0350847e-05 -233.19672 0 1520100 -233.19672 -233.19672 -3.5758213e-09 2.4861343e-08 3.0608383e-08 -6.619719e-08 -233.19672 0 1520200 -233.19672 -233.19672 -4.0050008e-09 -5.7353803e-09 -4.796138e-09 -1.4834843e-09 -233.19672 0 1520241 -233.19672 -233.19672 3.0594872e-10 -2.0571328e-09 3.0620614e-09 -8.7082365e-11 -233.19672 0 Loop time of 13.1882 on 1 procs for 894 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 = -233.194943438 -233.196724994 -233.196724994 Force two-norm initial, final = 0.654971 1.09266e-11 Force max component initial, final = 0.584523 6.69295e-12 Final line search alpha, max atom move = 1 6.69295e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.545 | 11.545 | 11.545 | 0.0 | 87.54 Neigh | 0.49989 | 0.49989 | 0.49989 | 0.0 | 3.79 Comm | 0.35455 | 0.35455 | 0.35455 | 0.0 | 2.69 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0018554 | 0.0018554 | 0.0018554 | 0.0 | 0.01 Other | | 0.7861 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27770 ave 27770 max 27770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27770 Ave neighs/atom = 239.397 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 : 1520241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520241 -233.14781 -233.14781 50.744213 -83.824426 31.383857 204.67321 -233.14781 0 1520300 -233.14883 -233.14883 13.210672 29.543235 6.8933043 3.1954768 -233.14883 0 1520400 -233.14889 -233.14889 -0.45258703 -0.47157772 -0.46158507 -0.42459831 -233.14889 0 1520500 -233.14889 -233.14889 -0.36424284 -0.28264074 0.14042718 -0.95051496 -233.14889 0 1520600 -233.14889 -233.14889 0.15057842 0.87314161 0.19768308 -0.61908941 -233.14889 0 1520700 -233.14889 -233.14889 0.0069028125 0.0059610265 0.010882758 0.0038646535 -233.14889 0 1520766 -233.14889 -233.14889 -0.00070298416 -0.00077335783 -0.00038531441 -0.00095028023 -233.14889 0 Loop time of 7.86733 on 1 procs for 525 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 = -233.147809927 -233.148888231 -233.148888231 Force two-norm initial, final = 0.499619 3.17926e-06 Force max component initial, final = 0.447404 2.07716e-06 Final line search alpha, max atom move = 1 2.07716e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9108 | 6.9108 | 6.9108 | 0.0 | 87.84 Neigh | 0.39453 | 0.39453 | 0.39453 | 0.0 | 5.01 Comm | 0.17805 | 0.17805 | 0.17805 | 0.0 | 2.26 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.01 Other | | 0.3826 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27790 ave 27790 max 27790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27790 Ave neighs/atom = 239.569 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520766 -233.11583 -233.11583 32.532467 -60.772203 19.867002 138.5026 -233.11583 0 1520800 -233.11629 -233.11629 -1.0733638 -4.7509786 -1.2713658 2.8022529 -233.11629 0 1520900 -233.11632 -233.11632 0.26501888 -0.75474469 0.21850971 1.3312916 -233.11632 0 1521000 -233.11632 -233.11632 -0.23547339 0.74091502 -0.85147081 -0.59586439 -233.11632 0 1521100 -233.11632 -233.11632 0.36249177 0.58266267 0.084832715 0.41997992 -233.11632 0 1521200 -233.11632 -233.11632 0.0126303 0.027413755 -0.012332214 0.022809359 -233.11632 0 1521300 -233.11632 -233.11632 -0.010436525 -0.00061173097 -0.013662776 -0.017035067 -233.11632 0 1521307 -233.11632 -233.11632 0.0069200495 0.0073912593 0.0056666766 0.0077022128 -233.11632 0 Loop time of 8.00194 on 1 procs for 541 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 = -233.11583023 -233.116323997 -233.116323997 Force two-norm initial, final = 0.341123 3.64964e-05 Force max component initial, final = 0.302806 1.68387e-05 Final line search alpha, max atom move = 1 1.68387e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7322 | 6.7322 | 6.7322 | 0.0 | 84.13 Neigh | 0.41325 | 0.41325 | 0.41325 | 0.0 | 5.16 Comm | 0.11736 | 0.11736 | 0.11736 | 0.0 | 1.47 Output | 0.020646 | 0.020646 | 0.020646 | 0.0 | 0.26 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.01 Other | | 0.7174 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27798 ave 27798 max 27798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27798 Ave neighs/atom = 239.638 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 : 1521307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521307 -233.09983 -233.09983 19.378596 -26.546847 10.999213 73.683421 -233.09983 0 1521400 -233.09997 -233.09997 0.44211362 0.77338174 0.8931284 -0.34016929 -233.09997 0 1521500 -233.09997 -233.09997 0.18153041 0.083913832 0.37492429 0.085753109 -233.09997 0 1521600 -233.09997 -233.09997 0.044444793 0.067708888 -0.016903676 0.082529166 -233.09997 0 1521700 -233.09997 -233.09997 -0.070404439 -0.27058704 0.078002576 -0.018628857 -233.09997 0 1521800 -233.09997 -233.09997 -0.0028204 -0.0052058752 -0.00097347686 -0.0022818479 -233.09997 0 1521900 -233.09997 -233.09997 8.2631581e-07 2.0161581e-06 -4.4281501e-07 9.056044e-07 -233.09997 0 1521966 -233.09997 -233.09997 -1.223428e-06 -2.2449094e-06 -7.7412853e-09 -1.4176331e-06 -233.09997 0 Loop time of 9.55849 on 1 procs for 659 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 = -233.099832023 -233.099971788 -233.099971788 Force two-norm initial, final = 0.176911 5.97981e-09 Force max component initial, final = 0.161109 4.90894e-09 Final line search alpha, max atom move = 1 4.90894e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3867 | 8.3867 | 8.3867 | 0.0 | 87.74 Neigh | 0.21792 | 0.21792 | 0.21792 | 0.0 | 2.28 Comm | 0.19977 | 0.19977 | 0.19977 | 0.0 | 2.09 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.01 Other | | 0.7526 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27836 ave 27836 max 27836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27836 Ave neighs/atom = 239.966 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 : 1521966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521966 -233.10027 -233.10027 -1.0704483 -0.19163928 2.1102106 -5.1299162 -233.10027 0 1522000 -233.10028 -233.10028 0.82519397 1.6481902 1.5160405 -0.68864874 -233.10028 0 1522100 -233.10028 -233.10028 0.053059802 0.27962208 -0.31134995 0.19090728 -233.10028 0 1522200 -233.10028 -233.10028 -0.19576311 -0.91325957 -0.66857513 0.99454537 -233.10028 0 1522300 -233.10028 -233.10028 0.25519969 0.12159776 0.21281673 0.43118457 -233.10028 0 1522400 -233.10028 -233.10028 -0.0014603801 0.015375068 -0.00013249733 -0.019623711 -233.10028 0 1522481 -233.10028 -233.10028 6.3589133e-05 0.00034829986 8.1870689e-05 -0.00023940315 -233.10028 0 Loop time of 7.42961 on 1 procs for 515 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 = -233.100271601 -233.100283645 -233.100283645 Force two-norm initial, final = 0.0159751 3.37623e-06 Force max component initial, final = 0.0112172 7.61602e-07 Final line search alpha, max atom move = 1 7.61602e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5377 | 6.5377 | 6.5377 | 0.0 | 88.00 Neigh | 0.062582 | 0.062582 | 0.062582 | 0.0 | 0.84 Comm | 0.1058 | 0.1058 | 0.1058 | 0.0 | 1.42 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.021514 | 0.021514 | 0.021514 | 0.0 | 0.29 Other | | 0.7018 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27833 ave 27833 max 27833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27833 Ave neighs/atom = 239.94 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 : 1522481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522481 -233.11713 -233.11713 -17.010456 32.164731 -8.3743097 -74.82179 -233.11713 0 1522500 -233.11726 -233.11726 -7.7418908 -12.748287 0.44200404 -10.919389 -233.11726 0 1522600 -233.11728 -233.11728 -0.19012601 -0.3405347 0.60269845 -0.83254179 -233.11728 0 1522700 -233.11728 -233.11728 0.11903005 -0.04187188 0.18353714 0.2154249 -233.11728 0 1522800 -233.11728 -233.11728 -0.0072399632 0.04143605 0.0095734655 -0.072729404 -233.11728 0 1522900 -233.11728 -233.11728 0.018387874 0.017713311 -0.029876491 0.067326802 -233.11728 0 1523000 -233.11728 -233.11728 0.0099057204 0.027535864 0.019622542 -0.017441244 -233.11728 0 1523100 -233.11728 -233.11728 0.0017765145 0.0011727661 0.0032988384 0.0008579391 -233.11728 0 1523200 -233.11728 -233.11728 0.0003351472 0.00066674728 0.00062412557 -0.00028543126 -233.11728 0 1523202 -233.11728 -233.11728 1.5806626e-05 0.00055636177 -0.0006093703 0.00010042841 -233.11728 0 Loop time of 10.3147 on 1 procs for 721 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 = -233.117133294 -233.11727831 -233.11727831 Force two-norm initial, final = 0.182958 2.28241e-06 Force max component initial, final = 0.163607 1.33241e-06 Final line search alpha, max atom move = 1 1.33241e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.333 | 9.333 | 9.333 | 0.0 | 90.48 Neigh | 0.11636 | 0.11636 | 0.11636 | 0.0 | 1.13 Comm | 0.22436 | 0.22436 | 0.22436 | 0.0 | 2.18 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.01 Other | | 0.6392 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27827 ave 27827 max 27827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27827 Ave neighs/atom = 239.888 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 : 1523202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523202 -233.15014 -233.15014 -29.830242 63.215258 -18.592638 -134.11334 -233.15014 0 1523300 -233.15063 -233.15063 1.2013343 1.0194468 1.0366509 1.5479053 -233.15063 0 1523400 -233.15063 -233.15063 -0.046049513 -0.19045015 -0.0053066121 0.057608227 -233.15063 0 1523500 -233.15063 -233.15063 -0.29013279 -0.29220529 -0.24490283 -0.33329024 -233.15063 0 1523600 -233.15063 -233.15063 -0.0010808965 0.020156318 -0.01535359 -0.008045417 -233.15063 0 1523700 -233.15063 -233.15063 8.4944893e-05 9.8815617e-05 9.2164589e-06 0.0001468026 -233.15063 0 1523800 -233.15063 -233.15063 1.0087297e-06 1.2015347e-06 6.6622315e-07 1.1584312e-06 -233.15063 0 1523878 -233.15063 -233.15063 -1.712354e-07 -1.4120877e-07 -1.9553097e-07 -1.7696647e-07 -233.15063 0 Loop time of 9.81595 on 1 procs for 676 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 = -233.150141885 -233.150634509 -233.150634509 Force two-norm initial, final = 0.334261 6.56402e-10 Force max component initial, final = 0.293239 4.27505e-10 Final line search alpha, max atom move = 1 4.27505e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6994 | 8.6994 | 8.6994 | 0.0 | 88.63 Neigh | 0.23139 | 0.23139 | 0.23139 | 0.0 | 2.36 Comm | 0.22001 | 0.22001 | 0.22001 | 0.0 | 2.24 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.001389 | 0.001389 | 0.001389 | 0.0 | 0.01 Other | | 0.6635 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27827 ave 27827 max 27827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27827 Ave neighs/atom = 239.888 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 : 1523878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523878 -233.19808 -233.19808 -51.154061 81.070366 -31.773697 -202.75885 -233.19808 0 1523900 -233.19901 -233.19901 -5.5037858 11.50502 -28.179548 0.16317067 -233.19901 0 1524000 -233.19915 -233.19915 -0.74298783 -0.20032252 -0.34694571 -1.6816952 -233.19915 0 1524100 -233.19916 -233.19916 -0.22666086 -0.21164484 -0.040268028 -0.42806972 -233.19916 0 1524200 -233.19916 -233.19916 0.053860876 -0.082759715 0.1848155 0.05952684 -233.19916 0 1524300 -233.19916 -233.19916 -0.024752576 0.23559658 -0.13831403 -0.17154028 -233.19916 0 1524369 -233.19916 -233.19916 0.016462937 -0.0056847902 -0.0070271768 0.062100778 -233.19916 0 Loop time of 7.44953 on 1 procs for 491 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 = -233.19807529 -233.199157232 -233.199157232 Force two-norm initial, final = 0.49326 0.000138728 Force max component initial, final = 0.443291 0.000135777 Final line search alpha, max atom move = 1 0.000135777 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3137 | 6.3137 | 6.3137 | 0.0 | 84.75 Neigh | 0.4227 | 0.4227 | 0.4227 | 0.0 | 5.67 Comm | 0.27577 | 0.27577 | 0.27577 | 0.0 | 3.70 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.01 Other | | 0.4362 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27836 ave 27836 max 27836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27836 Ave neighs/atom = 239.966 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524369 -233.25951 -233.25951 -60.179385 111.09655 -40.974324 -250.66038 -233.25951 0 1524400 -233.26111 -233.26111 17.315446 24.529507 7.0518126 20.365018 -233.26111 0 1524500 -233.26122 -233.26122 -1.5289639 -0.61382152 -1.4796897 -2.4933803 -233.26122 0 1524600 -233.26122 -233.26122 0.26273563 0.86330402 -0.26750187 0.19240474 -233.26122 0 1524700 -233.26122 -233.26122 0.3131228 0.55398965 0.28924141 0.096137353 -233.26122 0 1524800 -233.26122 -233.26122 0.071709901 0.10330896 0.013804051 0.098016694 -233.26122 0 1524900 -233.26122 -233.26122 0.0089377913 0.0011353861 0.0076252236 0.018052764 -233.26122 0 1525000 -233.26122 -233.26122 0.001377226 -0.00031708422 -0.0077669466 0.012215709 -233.26122 0 1525100 -233.26122 -233.26122 -0.00070203203 0.0012811008 0.00011275816 -0.0034999551 -233.26122 0 1525200 -233.26122 -233.26122 7.7931878e-06 1.6110228e-05 3.1259743e-07 6.9567385e-06 -233.26122 0 1525300 -233.26122 -233.26122 2.8056746e-09 -2.1951792e-07 2.7631245e-07 -4.8377505e-08 -233.26122 0 1525394 -233.26122 -233.26122 1.3982173e-09 2.6057871e-09 1.1313988e-09 4.5746587e-10 -233.26122 0 Loop time of 15.2849 on 1 procs for 1025 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 = -233.259508564 -233.261223262 -233.261223262 Force two-norm initial, final = 0.619671 1.13361e-11 Force max component initial, final = 0.547931 5.69418e-12 Final line search alpha, max atom move = 1 5.69418e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.032 | 13.032 | 13.032 | 0.0 | 85.26 Neigh | 0.56675 | 0.56675 | 0.56675 | 0.0 | 3.71 Comm | 0.55847 | 0.55847 | 0.55847 | 0.0 | 3.65 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.0021169 | 0.0021169 | 0.0021169 | 0.0 | 0.01 Other | | 1.125 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27847 ave 27847 max 27847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27847 Ave neighs/atom = 240.06 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 : 1525394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525394 -233.33193 -233.33193 -75.784376 126.60572 -48.750432 -305.20841 -233.33193 0 1525400 -233.33354 -233.33354 0.983984 -5.6832717 -59.997086 68.63231 -233.33354 0 1525500 -233.33435 -233.33435 -0.21092284 -0.31140756 0.16896959 -0.49033056 -233.33435 0 1525600 -233.33436 -233.33436 0.10055685 0.47045877 -1.0298205 0.86103228 -233.33436 0 1525700 -233.33436 -233.33436 -0.2877592 -0.70752742 -0.21394289 0.058192723 -233.33436 0 1525800 -233.33436 -233.33436 -0.045980064 -0.45771159 0.051077296 0.2686941 -233.33436 0 1525900 -233.33436 -233.33436 -0.0024367166 -0.00058940176 -0.013494591 0.006773843 -233.33436 0 1526000 -233.33436 -233.33436 0.0050163142 0.01086144 0.0018291091 0.0023583938 -233.33436 0 1526100 -233.33436 -233.33436 0.00016864021 9.4227295e-05 0.00041105392 6.3940463e-07 -233.33436 0 1526200 -233.33436 -233.33436 3.3924675e-09 2.256741e-07 -2.9461683e-07 7.9120131e-08 -233.33436 0 1526300 -233.33436 -233.33436 3.0667327e-09 5.9176437e-09 4.9714058e-10 2.7854138e-09 -233.33436 0 1526398 -233.33436 -233.33436 1.088919e-09 -2.0545573e-10 1.6935486e-09 1.7786642e-09 -233.33436 0 Loop time of 14.87 on 1 procs for 1004 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 = -233.331929042 -233.334364873 -233.334364873 Force two-norm initial, final = 0.745596 1.02022e-11 Force max component initial, final = 0.667046 3.88771e-12 Final line search alpha, max atom move = 1 3.88771e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.069 | 13.069 | 13.069 | 0.0 | 87.89 Neigh | 0.51364 | 0.51364 | 0.51364 | 0.0 | 3.45 Comm | 0.39504 | 0.39504 | 0.39504 | 0.0 | 2.66 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0020905 | 0.0020905 | 0.0020905 | 0.0 | 0.01 Other | | 0.8903 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27849 ave 27849 max 27849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27849 Ave neighs/atom = 240.078 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526398 -233.41177 -233.41177 -82.89283 137.05885 -54.953694 -330.78364 -233.41177 0 1526400 -233.41199 -233.41199 -37.656214 -55.765433 -48.304175 -8.8990327 -233.41199 0 1526500 -233.41467 -233.41467 1.8824888 2.2275045 1.9206961 1.4992658 -233.41467 0 1526600 -233.41469 -233.41469 0.30452181 0.24490542 0.51782625 0.15083376 -233.41469 0 1526700 -233.41469 -233.41469 -0.013993201 0.012994564 0.030164111 -0.085138277 -233.41469 0 1526800 -233.41469 -233.41469 2.6408632e-06 -3.5891756e-05 -6.348267e-05 0.00010729702 -233.41469 0 1526900 -233.41469 -233.41469 2.5774775e-08 3.0437967e-07 4.1710043e-08 -2.6876539e-07 -233.41469 0 1526956 -233.41469 -233.41469 -8.3963252e-09 -4.6515417e-09 -9.5125561e-09 -1.1024878e-08 -233.41469 0 Loop time of 8.4868 on 1 procs for 558 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 = -233.411766083 -233.414690174 -233.414690174 Force two-norm initial, final = 0.808725 3.87013e-11 Force max component initial, final = 0.722778 2.40925e-11 Final line search alpha, max atom move = 1 2.40925e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0279 | 7.0279 | 7.0279 | 0.0 | 82.81 Neigh | 0.6495 | 0.6495 | 0.6495 | 0.0 | 7.65 Comm | 0.27247 | 0.27247 | 0.27247 | 0.0 | 3.21 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.01 Other | | 0.5356 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27699 ave 27699 max 27699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27699 Ave neighs/atom = 238.784 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526956 -233.494 -233.494 -81.445941 143.66928 -58.330794 -329.6763 -233.494 0 1527000 -233.49687 -233.49687 -21.505536 -7.0478579 -16.297317 -41.171432 -233.49687 0 1527100 -233.49703 -233.49703 0.26979415 0.057991491 0.79878875 -0.047397784 -233.49703 0 1527200 -233.49703 -233.49703 -0.20618724 -0.62443494 1.0207053 -1.0148321 -233.49703 0 1527300 -233.49703 -233.49703 -0.098120072 -0.14604799 -0.32745973 0.1791475 -233.49703 0 1527400 -233.49703 -233.49703 -0.0088985159 -0.017447622 -0.01287396 0.0036260339 -233.49703 0 1527500 -233.49703 -233.49703 0.0012753948 0.0039071279 0.0043107162 -0.0043916597 -233.49703 0 1527558 -233.49703 -233.49703 -0.00019337903 -5.9703025e-05 -2.9173051e-05 -0.00049126101 -233.49703 0 Loop time of 9.11194 on 1 procs for 602 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 = -233.493997176 -233.497031883 -233.497031883 Force two-norm initial, final = 0.813656 1.14594e-06 Force max component initial, final = 0.720184 1.0733e-06 Final line search alpha, max atom move = 1 1.0733e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7719 | 7.7719 | 7.7719 | 0.0 | 85.29 Neigh | 0.53204 | 0.53204 | 0.53204 | 0.0 | 5.84 Comm | 0.24702 | 0.24702 | 0.24702 | 0.0 | 2.71 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0017591 | 0.0017591 | 0.0017591 | 0.0 | 0.02 Other | | 0.559 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27671 ave 27671 max 27671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27671 Ave neighs/atom = 238.543 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527558 -233.57202 -233.57202 -73.594759 141.17275 -59.099537 -302.85749 -233.57202 0 1527600 -233.57447 -233.57447 -12.174637 -2.9630776 -26.775012 -6.7858207 -233.57447 0 1527700 -233.57471 -233.57471 1.9206599 -1.1460898 5.7980405 1.110029 -233.57471 0 1527800 -233.57472 -233.57472 -0.13017554 -0.040576185 -0.36660952 0.016659077 -233.57472 0 1527900 -233.57472 -233.57472 -0.021539016 0.17321506 -0.29338127 0.055549169 -233.57472 0 1528000 -233.57472 -233.57472 0.0076216497 0.029439715 0.037865902 -0.044440668 -233.57472 0 1528100 -233.57472 -233.57472 2.9577831e-06 1.8313448e-05 7.4277089e-08 -9.5143759e-06 -233.57472 0 1528200 -233.57472 -233.57472 1.7253606e-06 1.9293994e-06 1.1491075e-06 2.097575e-06 -233.57472 0 1528300 -233.57472 -233.57472 -2.4134018e-08 -4.8129319e-08 -1.0758939e-08 -1.3513797e-08 -233.57472 0 1528346 -233.57472 -233.57472 -1.1961515e-09 -3.0785959e-09 1.8496862e-10 -6.9482717e-10 -233.57472 0 Loop time of 12.0452 on 1 procs for 788 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 = -233.572024245 -233.574720218 -233.574720218 Force two-norm initial, final = 0.75806 8.03883e-12 Force max component initial, final = 0.661443 6.72045e-12 Final line search alpha, max atom move = 1 6.72045e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.22 | 10.22 | 10.22 | 0.0 | 84.85 Neigh | 0.63809 | 0.63809 | 0.63809 | 0.0 | 5.30 Comm | 0.49298 | 0.49298 | 0.49298 | 0.0 | 4.09 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0017328 | 0.0017328 | 0.0017328 | 0.0 | 0.01 Other | | 0.6922 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 136 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 : 1528346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528346 -233.63814 -233.63814 -61.171058 125.54085 -56.158208 -252.89582 -233.63814 0 1528400 -233.63999 -233.63999 3.9295756 3.6953449 4.9572334 3.1361487 -233.63999 0 1528500 -233.64006 -233.64006 -0.27653038 -1.0846742 -0.92374066 1.1788237 -233.64006 0 1528600 -233.64006 -233.64006 0.48334492 1.6722857 0.3897184 -0.61196932 -233.64006 0 1528700 -233.64006 -233.64006 -0.01688646 -0.0346613 -0.0015382847 -0.014459796 -233.64006 0 1528800 -233.64006 -233.64006 -0.0022252339 -0.011387263 -0.017838083 0.022549644 -233.64006 0 1528900 -233.64006 -233.64006 8.9655144e-05 0.00039030874 -4.0944805e-05 -8.0398506e-05 -233.64006 0 1529000 -233.64006 -233.64006 -1.8411368e-06 -1.0624781e-06 -2.5333008e-06 -1.9276314e-06 -233.64006 0 1529057 -233.64006 -233.64006 1.259169e-09 -1.1471243e-09 5.373338e-09 -4.4870659e-10 -233.64006 0 Loop time of 10.6061 on 1 procs for 711 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 = -233.638141119 -233.640063664 -233.640063664 Force two-norm initial, final = 0.642883 1.55872e-10 Force max component initial, final = 0.552208 3.58582e-11 Final line search alpha, max atom move = 1 3.58582e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3027 | 9.3027 | 9.3027 | 0.0 | 87.71 Neigh | 0.40211 | 0.40211 | 0.40211 | 0.0 | 3.79 Comm | 0.36515 | 0.36515 | 0.36515 | 0.0 | 3.44 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0014765 | 0.0014765 | 0.0014765 | 0.0 | 0.01 Other | | 0.5345 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27671 ave 27671 max 27671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27671 Ave neighs/atom = 238.543 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 : 1529057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529057 -233.68409 -233.68409 -41.187671 98.226863 -48.950233 -172.83964 -233.68409 0 1529100 -233.68496 -233.68496 -10.424296 -12.518661 -5.6113231 -13.142905 -233.68496 0 1529200 -233.68504 -233.68504 -3.3364093 0.36334242 -5.5408873 -4.8316831 -233.68504 0 1529300 -233.68505 -233.68505 0.10245355 0.65290371 -0.12760089 -0.21794216 -233.68505 0 1529400 -233.68505 -233.68505 0.42662534 0.74401239 0.092779341 0.4430843 -233.68505 0 1529500 -233.68505 -233.68505 0.0027960403 0.042708318 -0.011278399 -0.023041798 -233.68505 0 1529533 -233.68505 -233.68505 0.0031582328 0.0029588207 0.0025473165 0.0039685613 -233.68505 0 Loop time of 7.53946 on 1 procs for 476 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 = -233.684092596 -233.685045648 -233.685045648 Force two-norm initial, final = 0.45684 1.66465e-05 Force max component initial, final = 0.377339 8.66484e-06 Final line search alpha, max atom move = 1 8.66484e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9056 | 5.9056 | 5.9056 | 0.0 | 78.33 Neigh | 0.84903 | 0.84903 | 0.84903 | 0.0 | 11.26 Comm | 0.28465 | 0.28465 | 0.28465 | 0.0 | 3.78 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.00 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.01 Other | | 0.4989 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529533 -233.70296 -233.70296 -18.391714 58.573253 -42.862298 -70.886096 -233.70296 0 1529600 -233.70314 -233.70314 0.6815714 -0.65391034 1.476244 1.2223806 -233.70314 0 1529700 -233.70314 -233.70314 0.047875424 1.2561697 -1.3402301 0.22768667 -233.70314 0 1529800 -233.70315 -233.70315 0.32080655 0.78243203 -0.14636162 0.32634925 -233.70315 0 1529900 -233.70315 -233.70315 -0.27745305 -0.16138782 -0.39372298 -0.27724835 -233.70315 0 1530000 -233.70315 -233.70315 -0.0062849099 -0.005677582 -0.0071147107 -0.006062437 -233.70315 0 1530100 -233.70315 -233.70315 -0.001204183 -0.0005736216 0.0031249698 -0.0061638971 -233.70315 0 1530200 -233.70315 -233.70315 -0.0001303842 2.6366601e-05 -0.00015737417 -0.00026014504 -233.70315 0 1530300 -233.70315 -233.70315 4.3339133e-07 7.692848e-07 1.1701254e-07 4.1387664e-07 -233.70315 0 1530400 -233.70315 -233.70315 -7.4868995e-11 -4.5023736e-10 6.7517273e-10 -4.4954236e-10 -233.70315 0 1530405 -233.70315 -233.70315 -8.602733e-10 -1.9771921e-10 -1.3060233e-10 -2.2524983e-09 -233.70315 0 Loop time of 11.8751 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 = -233.702958528 -233.703146721 -233.703146721 Force two-norm initial, final = 0.225422 5.73632e-12 Force max component initial, final = 0.154739 4.9172e-12 Final line search alpha, max atom move = 1 4.9172e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.291 | 10.291 | 10.291 | 0.0 | 86.66 Neigh | 0.15131 | 0.15131 | 0.15131 | 0.0 | 1.27 Comm | 0.44128 | 0.44128 | 0.44128 | 0.0 | 3.72 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.0017529 | 0.0017529 | 0.0017529 | 0.0 | 0.01 Other | | 0.9891 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27693 ave 27693 max 27693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27693 Ave neighs/atom = 238.733 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 : 1530405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530405 -233.69075 -233.69075 9.1266656 11.71104 -28.938275 44.607231 -233.69075 0 1530500 -233.69085 -233.69085 0.92754334 -0.069920005 0.72618244 2.1263676 -233.69085 0 1530600 -233.69085 -233.69085 0.42024498 0.31287366 0.42295938 0.5249019 -233.69085 0 1530700 -233.69085 -233.69085 -0.135986 -0.10868431 0.32324541 -0.62251909 -233.69085 0 1530800 -233.69085 -233.69085 0.00094399023 0.11629503 -0.17829669 0.064833624 -233.69085 0 1530900 -233.69085 -233.69085 0.028760939 0.16603238 0.00087349865 -0.080623064 -233.69085 0 1531000 -233.69085 -233.69085 0.17720049 0.22822992 0.18786464 0.11550691 -233.69085 0 1531100 -233.69085 -233.69085 -0.0066826801 -0.015599673 0.068357397 -0.072805765 -233.69085 0 1531200 -233.69085 -233.69085 0.00035062413 0.0037578234 0.0040860301 -0.0067919811 -233.69085 0 1531300 -233.69085 -233.69085 -0.00016426547 -0.00015596652 2.0158873e-05 -0.00035698876 -233.69085 0 1531400 -233.69085 -233.69085 2.6413995e-05 -9.7830689e-06 5.4562583e-05 3.4462471e-05 -233.69085 0 1531500 -233.69085 -233.69085 -6.7314395e-08 -5.869152e-07 5.5070269e-07 -1.6573067e-07 -233.69085 0 1531600 -233.69085 -233.69085 2.4019094e-08 3.0140375e-08 4.375108e-08 -1.834172e-09 -233.69085 0 1531700 -233.69085 -233.69085 -2.2356327e-09 -1.6591597e-09 -5.8902238e-09 8.424854e-10 -233.69085 0 1531749 -233.69085 -233.69085 6.0263344e-10 -5.1456678e-09 5.8207395e-09 1.1328287e-09 -233.69085 0 Loop time of 18.1961 on 1 procs for 1344 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.690752142 -233.690851039 -233.690851039 Force two-norm initial, final = 0.122909 1.97534e-11 Force max component initial, final = 0.0973696 1.27065e-11 Final line search alpha, max atom move = 1 1.27065e-11 Iterations, force evaluations = 1344 2688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.213 | 16.213 | 16.213 | 0.0 | 89.10 Neigh | 0.14799 | 0.14799 | 0.14799 | 0.0 | 0.81 Comm | 0.45409 | 0.45409 | 0.45409 | 0.0 | 2.50 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.002712 | 0.002712 | 0.002712 | 0.0 | 0.01 Other | | 1.378 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27707 ave 27707 max 27707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27707 Ave neighs/atom = 238.853 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531749 -233.64812 -233.64812 42.600066 -33.036488 -9.1171373 169.95382 -233.64812 0 1531800 -233.64891 -233.64891 2.4065862 28.770677 -22.986063 1.4351446 -233.64891 0 1531900 -233.64894 -233.64894 1.1709694 1.1780641 1.5571944 0.77764981 -233.64894 0 1532000 -233.64894 -233.64894 0.12653746 0.17362337 0.041223233 0.16476577 -233.64894 0 1532100 -233.64894 -233.64894 -0.042339451 0.034874344 -0.028330387 -0.13356231 -233.64894 0 1532200 -233.64894 -233.64894 0.00046968669 0.0077310347 -0.005153176 -0.0011687986 -233.64894 0 1532300 -233.64894 -233.64894 0.00029818645 0.00054367306 0.00015826554 0.00019262075 -233.64894 0 1532342 -233.64894 -233.64894 1.684434e-05 0.00023690628 -0.0002774897 9.1116437e-05 -233.64894 0 Loop time of 8.24253 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.648117685 -233.648942564 -233.648942564 Force two-norm initial, final = 0.389315 8.22512e-07 Force max component initial, final = 0.370987 6.05784e-07 Final line search alpha, max atom move = 1 6.05784e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3249 | 7.3249 | 7.3249 | 0.0 | 88.87 Neigh | 0.25219 | 0.25219 | 0.25219 | 0.0 | 3.06 Comm | 0.093117 | 0.093117 | 0.093117 | 0.0 | 1.13 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.01 Other | | 0.571 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27688 ave 27688 max 27688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27688 Ave neighs/atom = 238.69 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 : 1532342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532342 -233.57991 -233.57991 64.645084 -79.803395 3.7962532 269.94239 -233.57991 0 1532400 -233.58191 -233.58191 -4.170532 -5.7810588 4.2014942 -10.932031 -233.58191 0 1532500 -233.58196 -233.58196 0.84354538 1.8592651 -1.2744842 1.9458552 -233.58196 0 1532600 -233.58197 -233.58197 0.10981406 -0.078785737 0.007544379 0.40068353 -233.58197 0 1532700 -233.58197 -233.58197 -0.82859009 -0.40674631 -1.352731 -0.72629296 -233.58197 0 1532800 -233.58197 -233.58197 0.08140834 0.026709584 0.11386829 0.10364715 -233.58197 0 1532900 -233.58197 -233.58197 -9.142998e-06 -6.5235295e-05 0.000385882 -0.0003480757 -233.58197 0 1533000 -233.58197 -233.58197 -7.6332815e-06 -4.81797e-05 0.0001049577 -7.9677846e-05 -233.58197 0 1533100 -233.58197 -233.58197 -5.2099534e-07 1.3021066e-06 1.240407e-06 -4.1054996e-06 -233.58197 0 1533200 -233.58197 -233.58197 -1.1420218e-08 -2.2970825e-09 -2.2837242e-08 -9.126329e-09 -233.58197 0 1533300 -233.58197 -233.58197 -1.1328905e-09 -1.3711926e-09 -1.2127496e-09 -8.147293e-10 -233.58197 0 1533339 -233.58197 -233.58197 3.8436076e-10 -5.7861784e-10 9.3956155e-11 1.6377439e-09 -233.58197 0 Loop time of 13.9353 on 1 procs for 997 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.579906566 -233.581968233 -233.581968233 Force two-norm initial, final = 0.631608 4.13659e-12 Force max component initial, final = 0.589313 3.57493e-12 Final line search alpha, max atom move = 1 3.57493e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.147 | 12.147 | 12.147 | 0.0 | 87.17 Neigh | 0.45812 | 0.45812 | 0.45812 | 0.0 | 3.29 Comm | 0.39105 | 0.39105 | 0.39105 | 0.0 | 2.81 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.00 Modify | 0.022446 | 0.022446 | 0.022446 | 0.0 | 0.16 Other | | 0.9165 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533339 -233.49388 -233.49388 84.214742 -113.14802 15.37962 350.41263 -233.49388 0 1533400 -233.4971 -233.4971 5.3558909 30.371997 -2.8383884 -11.465936 -233.4971 0 1533500 -233.49719 -233.49719 -0.052736339 -0.46014675 0.1822965 0.11964124 -233.49719 0 1533600 -233.49719 -233.49719 0.80101544 1.5633995 0.60299933 0.23664752 -233.49719 0 1533700 -233.49719 -233.49719 0.011788725 0.046397056 0.11514638 -0.12617726 -233.49719 0 1533800 -233.49719 -233.49719 0.00085600704 0.00056969908 -0.0011288369 0.0031271589 -233.49719 0 1533827 -233.49719 -233.49719 -0.0055842529 -0.0048372452 -0.0056135255 -0.0063019882 -233.49719 0 Loop time of 7.0157 on 1 procs for 488 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.493878597 -233.497191182 -233.497191182 Force two-norm initial, final = 0.826016 2.12816e-05 Force max component initial, final = 0.765121 1.37583e-05 Final line search alpha, max atom move = 1 1.37583e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.087 | 6.087 | 6.087 | 0.0 | 86.76 Neigh | 0.38963 | 0.38963 | 0.38963 | 0.0 | 5.55 Comm | 0.14259 | 0.14259 | 0.14259 | 0.0 | 2.03 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.021362 | 0.021362 | 0.021362 | 0.0 | 0.30 Other | | 0.375 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 83 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533827 -233.39868 -233.39868 102.38703 -128.14211 29.553331 405.74985 -233.39868 0 1533900 -233.40278 -233.40278 -4.5732322 -3.0793297 -15.1567 4.5163326 -233.40278 0 1534000 -233.40288 -233.40288 0.23963354 0.11216305 -1.1770202 1.7837577 -233.40288 0 1534100 -233.40288 -233.40288 0.92722536 -0.68581296 0.74216229 2.7253268 -233.40288 0 1534200 -233.40288 -233.40288 -0.22401245 0.044271437 -0.32305656 -0.39325221 -233.40288 0 1534300 -233.40288 -233.40288 -0.0042903108 -0.0056063468 -0.0030314042 -0.0042331815 -233.40288 0 1534400 -233.40288 -233.40288 -0.0011020679 -0.0035185885 -0.0010161196 0.0012285043 -233.40288 0 1534500 -233.40288 -233.40288 -0.0001022866 -0.00105359 0.00034186414 0.0004048661 -233.40288 0 1534600 -233.40288 -233.40288 1.2516004e-08 -7.237476e-07 6.6739541e-07 9.3900202e-08 -233.40288 0 1534700 -233.40288 -233.40288 2.0458292e-09 1.108423e-09 2.084371e-09 2.9446937e-09 -233.40288 0 1534800 -233.40288 -233.40288 -1.914074e-10 5.4195536e-11 -2.7421075e-10 -3.5420699e-10 -233.40288 0 1534811 -233.40288 -233.40288 8.129379e-10 -7.1390509e-10 5.6014799e-10 2.5925708e-09 -233.40288 0 Loop time of 13.8748 on 1 procs for 984 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.398676356 -233.402884642 -233.402884642 Force two-norm initial, final = 0.95502 6.17984e-12 Force max component initial, final = 0.886153 5.66137e-12 Final line search alpha, max atom move = 1 5.66137e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.133 | 12.133 | 12.133 | 0.0 | 87.45 Neigh | 0.56386 | 0.56386 | 0.56386 | 0.0 | 4.06 Comm | 0.37156 | 0.37156 | 0.37156 | 0.0 | 2.68 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.018368 | 0.018368 | 0.018368 | 0.0 | 0.13 Other | | 0.7876 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 Neighbor list builds = 112 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 : 1534811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534811 -233.30206 -233.30206 104.02224 -140.54243 29.66152 422.94765 -233.30206 0 1534900 -233.30648 -233.30648 -1.2327919 -2.3624205 -0.11249091 -1.2234643 -233.30648 0 1535000 -233.30652 -233.30652 0.22261115 -0.035361781 -0.29563727 0.9988325 -233.30652 0 1535100 -233.30652 -233.30652 -0.031788648 0.067642582 -0.41270212 0.24969359 -233.30652 0 1535200 -233.30652 -233.30652 0.0069768604 0.0075267773 0.0013782702 0.012025534 -233.30652 0 1535300 -233.30652 -233.30652 -0.0039673464 0.0045721514 -0.0041061164 -0.012368074 -233.30652 0 1535400 -233.30652 -233.30652 -5.5840492e-05 -0.00017032937 1.2221316e-05 -9.4134229e-06 -233.30652 0 1535500 -233.30652 -233.30652 3.0137228e-06 2.9376371e-06 2.1015255e-06 4.0020058e-06 -233.30652 0 1535600 -233.30652 -233.30652 3.1241607e-08 -2.6569141e-09 3.9088204e-08 5.7293531e-08 -233.30652 0 1535700 -233.30652 -233.30652 3.4485644e-09 1.9434811e-09 5.3829567e-09 3.0192552e-09 -233.30652 0 1535714 -233.30652 -233.30652 2.3244124e-09 -8.9421086e-10 4.6248084e-09 3.2426398e-09 -233.30652 0 Loop time of 12.6887 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.302058737 -233.30651642 -233.30651642 Force two-norm initial, final = 0.999446 1.30901e-11 Force max component initial, final = 0.923966 1.01052e-11 Final line search alpha, max atom move = 1 1.01052e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.908 | 10.908 | 10.908 | 0.0 | 85.97 Neigh | 0.55907 | 0.55907 | 0.55907 | 0.0 | 4.41 Comm | 0.29717 | 0.29717 | 0.29717 | 0.0 | 2.34 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.022313 | 0.022313 | 0.022313 | 0.0 | 0.18 Other | | 0.9014 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 Neighbor list builds = 102 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 : 1535714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535714 -233.21014 -233.21014 95.339552 -142.66284 27.825366 400.85613 -233.21014 0 1535800 -233.21415 -233.21415 -8.0627565 8.1893156 -20.696092 -11.681493 -233.21415 0 1535900 -233.21419 -233.21419 -0.060649885 -0.18771127 0.31009779 -0.30433618 -233.21419 0 1536000 -233.21419 -233.21419 0.077114559 0.11329188 0.076345275 0.041706522 -233.21419 0 1536100 -233.21419 -233.21419 0.0013959101 0.0063165953 0.020209388 -0.022338253 -233.21419 0 1536200 -233.21419 -233.21419 0.00051061109 0.011558598 0.0007739913 -0.010800756 -233.21419 0 1536241 -233.21419 -233.21419 0.00010841552 -4.503644e-05 1.1174818e-05 0.0003591082 -233.21419 0 Loop time of 7.4978 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.210143244 -233.214193434 -233.214193434 Force two-norm initial, final = 0.954523 2.61353e-06 Force max component initial, final = 0.875961 8.62875e-07 Final line search alpha, max atom move = 1 8.62875e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6316 | 6.6316 | 6.6316 | 0.0 | 88.45 Neigh | 0.27425 | 0.27425 | 0.27425 | 0.0 | 3.66 Comm | 0.17692 | 0.17692 | 0.17692 | 0.0 | 2.36 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.01 Other | | 0.4138 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27634 ave 27634 max 27634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27634 Ave neighs/atom = 238.224 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 : 1536241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536241 -233.12719 -233.12719 86.630557 -132.43336 26.321016 366.00402 -233.12719 0 1536300 -233.13042 -233.13042 1.8319077 1.9459145 1.6462262 1.9035824 -233.13042 0 1536400 -233.13048 -233.13048 1.879926 4.1071943 -3.5260918 5.0586754 -233.13048 0 1536500 -233.1305 -233.1305 -1.6250708 -3.3547409 1.2449034 -2.7653748 -233.1305 0 1536600 -233.13051 -233.13051 -0.14297571 -0.12447597 -0.037121812 -0.26732936 -233.13051 0 1536700 -233.13051 -233.13051 0.076806211 0.039885461 0.057032875 0.1335003 -233.13051 0 1536800 -233.13051 -233.13051 -0.037141376 0.017029944 0.012434856 -0.14088893 -233.13051 0 1536900 -233.13051 -233.13051 3.2245478e-05 -0.0029841399 -0.011455813 0.014536689 -233.13051 0 1537000 -233.13051 -233.13051 -0.10254493 -0.087647871 -0.12878237 -0.091204563 -233.13051 0 1537100 -233.13051 -233.13051 -0.000573657 -0.00065253463 -0.00093655458 -0.00013188179 -233.13051 0 1537200 -233.13051 -233.13051 -3.5470862e-06 -8.8960647e-06 2.7847546e-06 -4.5299484e-06 -233.13051 0 1537300 -233.13051 -233.13051 -1.4227967e-09 2.6616112e-08 4.2738391e-08 -7.3622893e-08 -233.13051 0 1537400 -233.13051 -233.13051 -4.450425e-09 -1.0240846e-08 -2.7226604e-08 2.4116175e-08 -233.13051 0 1537492 -233.13051 -233.13051 1.7907567e-09 9.388865e-10 3.6604496e-09 7.7293395e-10 -233.13051 0 Loop time of 17.5168 on 1 procs for 1251 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.127188906 -233.130507195 -233.130507195 Force two-norm initial, final = 0.873179 8.59571e-12 Force max component initial, final = 0.800028 8.00257e-12 Final line search alpha, max atom move = 1 8.00257e-12 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.894 | 14.894 | 14.894 | 0.0 | 85.03 Neigh | 0.80762 | 0.80762 | 0.80762 | 0.0 | 4.61 Comm | 0.55473 | 0.55473 | 0.55473 | 0.0 | 3.17 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.022995 | 0.022995 | 0.022995 | 0.0 | 0.13 Other | | 1.237 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27768 ave 27768 max 27768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27768 Ave neighs/atom = 239.379 Neighbor list builds = 132 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 : 1537492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537492 -233.05635 -233.05635 74.846239 -115.40656 23.781869 316.1634 -233.05635 0 1537500 -233.05803 -233.05803 14.283127 -70.626159 97.932502 15.543039 -233.05803 0 1537600 -233.05876 -233.05876 -2.6321447 -1.1521007 7.0406384 -13.784972 -233.05876 0 1537700 -233.05879 -233.05879 -0.76256255 0.69892919 -1.9552931 -1.0313238 -233.05879 0 1537800 -233.05879 -233.05879 -0.55833551 0.48588175 -0.42466314 -1.7362251 -233.05879 0 1537900 -233.05879 -233.05879 -0.023552332 -0.033055793 -0.037423474 -0.00017772985 -233.05879 0 1538000 -233.05879 -233.05879 0.013018437 -0.0078491548 0.029220711 0.017683755 -233.05879 0 1538100 -233.05879 -233.05879 0.0071997361 0.013845 0.012110078 -0.0043558692 -233.05879 0 1538184 -233.05879 -233.05879 -7.1720467e-05 0.00027110919 -0.0004422231 -4.40475e-05 -233.05879 0 Loop time of 9.95546 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 = -233.056352544 -233.058794421 -233.058794421 Force two-norm initial, final = 0.755042 2.00812e-06 Force max component initial, final = 0.691265 9.67033e-07 Final line search alpha, max atom move = 1 9.67033e-07 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3603 | 8.3603 | 8.3603 | 0.0 | 83.98 Neigh | 0.68366 | 0.68366 | 0.68366 | 0.0 | 6.87 Comm | 0.27855 | 0.27855 | 0.27855 | 0.0 | 2.80 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0014374 | 0.0014374 | 0.0014374 | 0.0 | 0.01 Other | | 0.6313 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27765 ave 27765 max 27765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27765 Ave neighs/atom = 239.353 Neighbor list builds = 124 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538184 -232.99979 -232.99979 64.543669 -86.206467 20.503748 259.33373 -232.99979 0 1538200 -233.00113 -233.00113 0.24179175 2.1031491 -3.2818612 1.9040873 -233.00113 0 1538300 -233.00138 -233.00138 6.4096657 1.8854183 6.6066154 10.736963 -233.00138 0 1538400 -233.00139 -233.00139 -0.037214803 -0.03085602 0.00085042652 -0.081638815 -233.00139 0 1538500 -233.00139 -233.00139 0.010932845 -0.13871498 0.077901067 0.093612448 -233.00139 0 1538600 -233.00139 -233.00139 0.017311312 0.019184322 0.019014489 0.013735126 -233.00139 0 1538700 -233.00139 -233.00139 2.4608372e-07 -4.1521676e-07 6.000693e-07 5.5339861e-07 -233.00139 0 1538800 -233.00139 -233.00139 8.2150738e-07 6.4402773e-07 7.5077534e-07 1.0697191e-06 -233.00139 0 1538900 -233.00139 -233.00139 9.7276456e-11 3.1217745e-09 -1.0698517e-08 7.8685716e-09 -233.00139 0 1539000 -233.00139 -233.00139 4.8847343e-09 5.6928309e-09 3.3996469e-09 5.5617251e-09 -233.00139 0 1539029 -233.00139 -233.00139 -1.73348e-09 -1.248221e-09 -2.4470741e-09 -1.5051449e-09 -233.00139 0 Loop time of 11.7401 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.999787479 -233.001388356 -233.001388356 Force two-norm initial, final = 0.613138 7.10891e-12 Force max component initial, final = 0.567141 5.3523e-12 Final line search alpha, max atom move = 1 5.3523e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.252 | 10.252 | 10.252 | 0.0 | 87.33 Neigh | 0.47622 | 0.47622 | 0.47622 | 0.0 | 4.06 Comm | 0.31248 | 0.31248 | 0.31248 | 0.0 | 2.66 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.042501 | 0.042501 | 0.042501 | 0.0 | 0.36 Other | | 0.6562 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27742 ave 27742 max 27742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27742 Ave neighs/atom = 239.155 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539029 -232.95884 -232.95884 48.20968 -63.883818 17.888524 190.62434 -232.95884 0 1539100 -232.95969 -232.95969 -6.0089084 -6.7060499 -1.0190002 -10.301675 -232.95969 0 1539200 -232.9597 -232.9597 0.01018041 0.2347692 -0.00024626336 -0.20398171 -232.9597 0 1539300 -232.9597 -232.9597 0.083571659 0.20689834 -0.2147734 0.25859003 -232.9597 0 1539400 -232.9597 -232.9597 -0.00013069033 0.026775437 -0.011549637 -0.015617871 -232.9597 0 1539500 -232.9597 -232.9597 0.060808674 0.042954084 0.087932132 0.051539804 -232.9597 0 1539600 -232.9597 -232.9597 -0.0056790577 -0.0096227985 -0.0024928179 -0.0049215567 -232.9597 0 1539700 -232.9597 -232.9597 -0.00036409909 -0.00014657584 -0.00032172927 -0.00062399217 -232.9597 0 1539800 -232.9597 -232.9597 1.6781399e-08 1.607268e-07 1.9361374e-07 -3.0399634e-07 -232.9597 0 1539815 -232.9597 -232.9597 6.2278599e-09 6.742518e-09 6.2314909e-09 5.7095708e-09 -232.9597 0 Loop time of 10.9074 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.958843218 -232.959704198 -232.959704198 Force two-norm initial, final = 0.451383 3.49642e-11 Force max component initial, final = 0.416961 1.47515e-11 Final line search alpha, max atom move = 1 1.47515e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4148 | 9.4148 | 9.4148 | 0.0 | 86.32 Neigh | 0.30337 | 0.30337 | 0.30337 | 0.0 | 2.78 Comm | 0.32883 | 0.32883 | 0.32883 | 0.0 | 3.01 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.021969 | 0.021969 | 0.021969 | 0.0 | 0.20 Other | | 0.8382 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27738 ave 27738 max 27738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27738 Ave neighs/atom = 239.121 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 : 1539815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539815 -232.93432 -232.93432 26.504635 -42.425071 8.6162508 113.32272 -232.93432 0 1539900 -232.93463 -232.93463 -0.68985387 -0.43075345 -1.8656107 0.2268025 -232.93463 0 1540000 -232.93463 -232.93463 0.21082934 0.5237075 -0.063660102 0.17244063 -232.93463 0 1540100 -232.93463 -232.93463 0.33765237 -0.2457879 0.49749251 0.76125248 -232.93463 0 1540200 -232.93463 -232.93463 -0.044966778 0.3557561 -0.59707745 0.10642101 -232.93463 0 1540300 -232.93463 -232.93463 -0.0122892 -0.024248847 -0.0042555018 -0.0083632507 -232.93463 0 1540400 -232.93463 -232.93463 8.5203933e-06 -3.0511972e-05 5.7748599e-05 -1.6754469e-06 -232.93463 0 1540408 -232.93463 -232.93463 -7.2167284e-07 -4.6288986e-05 9.4075937e-05 -4.9951969e-05 -232.93463 0 Loop time of 8.14822 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 = -232.934320318 -232.934633816 -232.934633816 Force two-norm initial, final = 0.271343 3.06059e-07 Force max component initial, final = 0.247913 2.05819e-07 Final line search alpha, max atom move = 1 2.05819e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2622 | 7.2622 | 7.2622 | 0.0 | 89.13 Neigh | 0.16801 | 0.16801 | 0.16801 | 0.0 | 2.06 Comm | 0.087739 | 0.087739 | 0.087739 | 0.0 | 1.08 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.01 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.01 Other | | 0.6286 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27734 ave 27734 max 27734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27734 Ave neighs/atom = 239.086 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540408 -232.92639 -232.92639 11.618134 -11.53402 3.4894822 42.898939 -232.92639 0 1540500 -232.92643 -232.92643 -0.17010906 -0.9539068 -0.21506068 0.65864029 -232.92643 0 1540600 -232.92643 -232.92643 -0.14817138 0.03873531 -0.26496534 -0.2182841 -232.92643 0 1540700 -232.92643 -232.92643 -0.044828673 0.1798117 0.024311444 -0.33860916 -232.92643 0 1540800 -232.92643 -232.92643 0.0013722182 0.006191892 -0.02122351 0.019148272 -232.92643 0 1540900 -232.92643 -232.92643 -0.0013284788 -0.0048690551 0.0030474091 -0.0021637904 -232.92643 0 1541000 -232.92643 -232.92643 -0.0003843081 -0.00036705222 -0.00063132878 -0.0001545433 -232.92643 0 1541100 -232.92643 -232.92643 -5.908734e-06 -4.4751173e-06 -5.0389903e-06 -8.2120944e-06 -232.92643 0 1541121 -232.92643 -232.92643 3.5184477e-09 -4.9272733e-07 4.0941134e-07 9.3871326e-08 -232.92643 0 Loop time of 9.64129 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 = -232.926386315 -232.926431304 -232.926431304 Force two-norm initial, final = 0.099711 1.85632e-09 Force max component initial, final = 0.0938567 1.07807e-09 Final line search alpha, max atom move = 1 1.07807e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.492 | 8.492 | 8.492 | 0.0 | 88.08 Neigh | 0.098161 | 0.098161 | 0.098161 | 0.0 | 1.02 Comm | 0.26032 | 0.26032 | 0.26032 | 0.0 | 2.70 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.021864 | 0.021864 | 0.021864 | 0.0 | 0.23 Other | | 0.7687 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27767 ave 27767 max 27767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27767 Ave neighs/atom = 239.371 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 : 1541121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541121 -232.93532 -232.93532 -12.057458 13.52019 -3.9293768 -45.763186 -232.93532 0 1541200 -232.93537 -232.93537 -0.35323868 -1.6138645 1.0809878 -0.52683937 -232.93537 0 1541300 -232.93537 -232.93537 0.88994987 1.7798401 0.048129944 0.84187959 -232.93537 0 1541400 -232.93538 -232.93538 -0.34372102 -0.92660829 0.11365609 -0.21821086 -232.93538 0 1541500 -232.93538 -232.93538 -0.063900941 -0.64266037 0.14140052 0.30955702 -232.93538 0 1541600 -232.93538 -232.93538 -0.018223465 -0.021284238 -0.0056850991 -0.027701058 -232.93538 0 1541700 -232.93538 -232.93538 0.010105048 -0.0048143931 0.022107711 0.013021826 -232.93538 0 1541800 -232.93538 -232.93538 -1.4576245e-05 -0.00083398277 2.0697654e-05 0.00076955638 -232.93538 0 1541900 -232.93538 -232.93538 -9.1618317e-05 -9.3257778e-05 -8.6812967e-05 -9.4784206e-05 -232.93538 0 1542000 -232.93538 -232.93538 -3.5634578e-08 6.6184243e-10 1.6524165e-08 -1.2408974e-07 -232.93538 0 Loop time of 11.863 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.935318835 -232.935376053 -232.935376053 Force two-norm initial, final = 0.107221 2.76886e-10 Force max component initial, final = 0.100127 2.71502e-10 Final line search alpha, max atom move = 1 2.71502e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.69 | 10.69 | 10.69 | 0.0 | 90.11 Neigh | 0.13868 | 0.13868 | 0.13868 | 0.0 | 1.17 Comm | 0.40012 | 0.40012 | 0.40012 | 0.0 | 3.37 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0017855 | 0.0017855 | 0.0017855 | 0.0 | 0.02 Other | | 0.632 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27771 ave 27771 max 27771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27771 Ave neighs/atom = 239.405 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 : 1542000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542000 -232.96112 -232.96112 -22.607294 47.139695 -7.9114208 -107.05016 -232.96112 0 1542100 -232.96144 -232.96144 -0.90544313 1.1481712 -4.7826985 0.91819792 -232.96144 0 1542200 -232.96144 -232.96144 -0.052248617 0.10868555 -0.2314505 -0.033980894 -232.96144 0 1542300 -232.96144 -232.96144 -0.067474058 -0.28935127 0.072258744 0.014670351 -232.96144 0 1542400 -232.96144 -232.96144 0.022400468 -0.033750244 0.062590321 0.038361326 -232.96144 0 1542500 -232.96144 -232.96144 0.0073624188 0.012147269 0.0089610507 0.00097893633 -232.96144 0 1542600 -232.96144 -232.96144 0.00055288605 0.00067425343 0.00047666342 0.00050774131 -232.96144 0 1542700 -232.96144 -232.96144 1.0710696e-05 -1.7977274e-05 -2.259025e-05 7.2699613e-05 -232.96144 0 1542800 -232.96144 -232.96144 1.3034689e-08 3.3787084e-08 -6.4037427e-09 1.1720726e-08 -232.96144 0 1542862 -232.96144 -232.96144 -2.4681184e-09 -2.2665726e-08 1.8191559e-09 1.3442215e-08 -232.96144 0 Loop time of 11.7189 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 = -232.961120445 -232.961438923 -232.961438923 Force two-norm initial, final = 0.2627 5.787e-11 Force max component initial, final = 0.23421 4.95827e-11 Final line search alpha, max atom move = 1 4.95827e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.344 | 10.344 | 10.344 | 0.0 | 88.26 Neigh | 0.23424 | 0.23424 | 0.23424 | 0.0 | 2.00 Comm | 0.27767 | 0.27767 | 0.27767 | 0.0 | 2.37 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.018076 | 0.018076 | 0.018076 | 0.0 | 0.15 Other | | 0.8449 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27779 ave 27779 max 27779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27779 Ave neighs/atom = 239.474 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 : 1542862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542862 -233.0033 -233.0033 -50.31137 61.145396 -18.13032 -193.94919 -233.0033 0 1542900 -233.00414 -233.00414 -6.0770893 5.7862926 -8.7410305 -15.27653 -233.00414 0 1543000 -233.00419 -233.00419 4.4779628 1.2988999 10.39267 1.7423186 -233.00419 0 1543100 -233.00419 -233.00419 0.11701917 -0.045117837 -0.053753083 0.44992842 -233.00419 0 1543200 -233.00419 -233.00419 0.047531623 0.20396103 -0.041446575 -0.01991958 -233.00419 0 1543258 -233.00419 -233.00419 0.0080419386 0.0067945809 0.0084305123 0.0089007226 -233.00419 0 Loop time of 5.7462 on 1 procs for 396 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.003300013 -233.004193106 -233.004193106 Force two-norm initial, final = 0.456133 3.21525e-05 Force max component initial, final = 0.424299 1.94725e-05 Final line search alpha, max atom move = 1 1.94725e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7537 | 4.7537 | 4.7537 | 0.0 | 82.73 Neigh | 0.49784 | 0.49784 | 0.49784 | 0.0 | 8.66 Comm | 0.2227 | 0.2227 | 0.2227 | 0.0 | 3.88 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.021252 | 0.021252 | 0.021252 | 0.0 | 0.37 Other | | 0.2506 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27808 ave 27808 max 27808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27808 Ave neighs/atom = 239.724 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543258 -233.06095 -233.06095 -60.022455 86.916316 -17.792331 -249.19135 -233.06095 0 1543300 -233.06243 -233.06243 -5.4189219 2.1264753 -19.689405 1.3061638 -233.06243 0 1543400 -233.06252 -233.06252 1.479945 0.068836093 2.7630319 1.6079669 -233.06252 0 1543500 -233.06253 -233.06253 0.23217573 0.43074786 0.53970585 -0.27392653 -233.06253 0 1543600 -233.06253 -233.06253 -0.15240075 -0.12095546 -0.27765774 -0.058589062 -233.06253 0 1543700 -233.06253 -233.06253 -0.082691222 -0.071429922 -0.1368338 -0.039809943 -233.06253 0 1543800 -233.06253 -233.06253 -0.041115797 -0.089467688 0.0079508104 -0.041830514 -233.06253 0 1543900 -233.06253 -233.06253 -0.021429235 -0.01374275 -0.014451224 -0.036093731 -233.06253 0 1544000 -233.06253 -233.06253 0.00073004925 0.00070973364 0.00074318052 0.00073723359 -233.06253 0 1544100 -233.06253 -233.06253 2.1422439e-08 8.4925342e-06 7.9409706e-06 -1.6369237e-05 -233.06253 0 1544200 -233.06253 -233.06253 -1.0212995e-07 -1.1979456e-07 2.5039522e-07 -4.3699052e-07 -233.06253 0 1544300 -233.06253 -233.06253 1.5624944e-08 2.2871043e-08 9.3437344e-09 1.4660056e-08 -233.06253 0 1544307 -233.06253 -233.06253 1.3068696e-09 -4.7013351e-09 1.8571724e-09 6.7647715e-09 -233.06253 0 Loop time of 14.4465 on 1 procs for 1049 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.060949756 -233.062527522 -233.062527522 Force two-norm initial, final = 0.591713 2.04152e-11 Force max component initial, final = 0.545065 1.47976e-11 Final line search alpha, max atom move = 1 1.47976e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.74 | 12.74 | 12.74 | 0.0 | 88.19 Neigh | 0.39673 | 0.39673 | 0.39673 | 0.0 | 2.75 Comm | 0.29471 | 0.29471 | 0.29471 | 0.0 | 2.04 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 Modify | 0.002141 | 0.002141 | 0.002141 | 0.0 | 0.01 Other | | 1.012 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27826 ave 27826 max 27826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27826 Ave neighs/atom = 239.879 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 : 1544307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544307 -233.13266 -233.13266 -73.085623 108.99856 -19.325825 -308.9296 -233.13266 0 1544400 -233.13506 -233.13506 -2.8191877 -7.364979 -12.255452 11.162868 -233.13506 0 1544500 -233.1351 -233.1351 0.53884442 0.89526652 -0.34632497 1.0675917 -233.1351 0 1544600 -233.1351 -233.1351 0.41646785 1.5950226 -0.27885492 -0.066764167 -233.1351 0 1544700 -233.1351 -233.1351 0.0099091727 -0.10468577 0.046174758 0.088238534 -233.1351 0 1544800 -233.1351 -233.1351 7.4991816e-05 0.00043644924 -6.989809e-05 -0.0001415757 -233.1351 0 1544900 -233.1351 -233.1351 4.3294588e-05 5.7777556e-05 1.1678275e-05 6.0427931e-05 -233.1351 0 1545000 -233.1351 -233.1351 4.3977848e-06 4.947617e-06 -3.6721063e-06 1.1917844e-05 -233.1351 0 1545049 -233.1351 -233.1351 -4.2017666e-08 -2.0713912e-07 -1.2399058e-07 2.050767e-07 -233.1351 0 Loop time of 10.4797 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.13266488 -233.135103253 -233.135103253 Force two-norm initial, final = 0.733665 7.16454e-10 Force max component initial, final = 0.675603 4.52819e-10 Final line search alpha, max atom move = 1 4.52819e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1834 | 9.1834 | 9.1834 | 0.0 | 87.63 Neigh | 0.56751 | 0.56751 | 0.56751 | 0.0 | 5.42 Comm | 0.18621 | 0.18621 | 0.18621 | 0.0 | 1.78 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0014865 | 0.0014865 | 0.0014865 | 0.0 | 0.01 Other | | 0.5409 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27832 ave 27832 max 27832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27832 Ave neighs/atom = 239.931 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545049 -233.21638 -233.21638 -82.58288 121.86675 -21.302345 -348.31304 -233.21638 0 1545100 -233.21929 -233.21929 -1.5337964 -1.798038 6.7953784 -9.5987295 -233.21929 0 1545200 -233.21959 -233.21959 0.18209898 0.46959623 0.25133543 -0.17463471 -233.21959 0 1545300 -233.21959 -233.21959 0.19695008 -0.18813767 0.37651572 0.40247218 -233.21959 0 1545400 -233.21959 -233.21959 0.14738091 0.22767519 0.075744994 0.13872255 -233.21959 0 1545500 -233.21959 -233.21959 0.0040702948 -0.012927976 -0.033519102 0.058657963 -233.21959 0 1545600 -233.21959 -233.21959 0.0017143024 0.0011322201 0.0023178676 0.0016928196 -233.21959 0 1545700 -233.21959 -233.21959 0.0027904869 0.0008105519 0.0046963777 0.0028645311 -233.21959 0 1545800 -233.21959 -233.21959 -4.6926835e-06 -0.00016902344 0.00023319119 -7.8245798e-05 -233.21959 0 1545900 -233.21959 -233.21959 4.7921403e-08 5.2806702e-08 2.4680144e-08 6.6277363e-08 -233.21959 0 1545957 -233.21959 -233.21959 -1.7894888e-09 -1.241351e-09 -1.3744939e-09 -2.7526213e-09 -233.21959 0 Loop time of 12.658 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.21637904 -233.219593963 -233.219593963 Force two-norm initial, final = 0.827001 3.49269e-11 Force max component initial, final = 0.761547 8.54836e-12 Final line search alpha, max atom move = 1 8.54836e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.942 | 10.942 | 10.942 | 0.0 | 86.44 Neigh | 0.50737 | 0.50737 | 0.50737 | 0.0 | 4.01 Comm | 0.39066 | 0.39066 | 0.39066 | 0.0 | 3.09 Output | 0.016614 | 0.016614 | 0.016614 | 0.0 | 0.13 Modify | 0.0018611 | 0.0018611 | 0.0018611 | 0.0 | 0.01 Other | | 0.7998 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27684 ave 27684 max 27684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27684 Ave neighs/atom = 238.655 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545957 -233.30865 -233.30865 -92.504667 128.18017 -24.380354 -381.31382 -233.30865 0 1546000 -233.3123 -233.3123 5.7094779 4.2156873 4.0354606 8.8772859 -233.3123 0 1546100 -233.31253 -233.31253 -1.1142586 -4.0186424 0.41217892 0.26368773 -233.31253 0 1546200 -233.31253 -233.31253 0.99162478 2.1512266 1.0581647 -0.23451693 -233.31253 0 1546300 -233.31253 -233.31253 0.44342394 1.0680112 0.21275449 0.049506104 -233.31253 0 1546400 -233.31253 -233.31253 0.42024391 0.40840117 0.36518304 0.48714751 -233.31253 0 1546500 -233.31253 -233.31253 -0.18462774 -0.13083986 -0.36296756 -0.060075788 -233.31253 0 1546600 -233.31253 -233.31253 0.25824585 0.29896565 0.29289032 0.18288158 -233.31253 0 1546700 -233.31253 -233.31253 -0.0427117 0.03414922 0.030367427 -0.19265175 -233.31253 0 1546800 -233.31253 -233.31253 -0.0057788314 -0.0088881754 -0.0066544872 -0.0017938316 -233.31253 0 1546900 -233.31253 -233.31253 -0.0010069844 -0.0015322375 -0.00098313939 -0.00050557622 -233.31253 0 1547000 -233.31253 -233.31253 -4.5959585e-05 -1.380252e-05 -2.5949698e-05 -9.8126538e-05 -233.31253 0 1547080 -233.31253 -233.31253 1.2943771e-08 1.5658423e-08 -1.4614837e-08 3.7787727e-08 -233.31253 0 Loop time of 15.4784 on 1 procs for 1123 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.308648208 -233.312534975 -233.312534975 Force two-norm initial, final = 0.901566 3.11539e-09 Force max component initial, final = 0.833479 6.11018e-10 Final line search alpha, max atom move = 0.5 3.05509e-10 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.635 | 13.635 | 13.635 | 0.0 | 88.09 Neigh | 0.45456 | 0.45456 | 0.45456 | 0.0 | 2.94 Comm | 0.36517 | 0.36517 | 0.36517 | 0.0 | 2.36 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.0023177 | 0.0023177 | 0.0023177 | 0.0 | 0.01 Other | | 1.021 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547080 -233.40493 -233.40493 -91.533679 131.22405 -22.996453 -382.82863 -233.40493 0 1547100 -233.40837 -233.40837 18.777507 38.758974 2.8037152 14.769831 -233.40837 0 1547200 -233.40903 -233.40903 -0.66686639 -1.2539329 -0.41325194 -0.33341432 -233.40903 0 1547300 -233.40905 -233.40905 -0.38440882 0.02194044 -1.8512181 0.67605117 -233.40905 0 1547400 -233.40905 -233.40905 -0.18519902 -0.10365779 -0.057493491 -0.39444578 -233.40905 0 1547500 -233.40905 -233.40905 0.021868829 0.041304299 0.0011849078 0.02311728 -233.40905 0 1547600 -233.40905 -233.40905 0.010378082 -0.007302236 -0.017267881 0.055704364 -233.40905 0 1547700 -233.40905 -233.40905 -0.00017071863 0.0062764642 -0.0057121506 -0.0010764695 -233.40905 0 1547800 -233.40905 -233.40905 -0.0005259229 0.00050365699 -0.0016203747 -0.00046105099 -233.40905 0 1547900 -233.40905 -233.40905 -5.8838194e-07 1.5558569e-06 -2.5348145e-07 -3.0675212e-06 -233.40905 0 1547982 -233.40905 -233.40905 9.1228699e-10 1.7067757e-10 2.811665e-09 -2.4548162e-10 -233.40905 0 Loop time of 12.6096 on 1 procs for 902 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.404928019 -233.409050906 -233.409050906 Force two-norm initial, final = 0.907594 1.87417e-11 Force max component initial, final = 0.83655 6.14287e-12 Final line search alpha, max atom move = 1 6.14287e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.96 | 10.96 | 10.96 | 0.0 | 86.92 Neigh | 0.48539 | 0.48539 | 0.48539 | 0.0 | 3.85 Comm | 0.37047 | 0.37047 | 0.37047 | 0.0 | 2.94 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.0018146 | 0.0018146 | 0.0018146 | 0.0 | 0.01 Other | | 0.7915 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547982 -233.49905 -233.49905 -92.382191 121.41793 -27.349773 -371.21473 -233.49905 0 1548000 -233.50243 -233.50243 -8.6530806 -2.4587782 -4.2744306 -19.226033 -233.50243 0 1548100 -233.50295 -233.50295 0.62473748 1.2700273 -0.34385995 0.94804504 -233.50295 0 1548200 -233.50296 -233.50296 0.17471819 0.34641663 -0.048996166 0.22673409 -233.50296 0 1548300 -233.50296 -233.50296 -0.035714262 0.24784341 0.14350385 -0.49849004 -233.50296 0 1548400 -233.50296 -233.50296 -0.070333717 0.098031268 -0.037747594 -0.27128482 -233.50296 0 1548500 -233.50296 -233.50296 -0.0041981864 -0.0050825113 0.050789446 -0.058301494 -233.50296 0 1548600 -233.50296 -233.50296 0.01096715 -0.002160546 0.019492962 0.015569034 -233.50296 0 1548700 -233.50296 -233.50296 0.00070800723 0.0032063308 -0.014407523 0.013325214 -233.50296 0 1548800 -233.50296 -233.50296 -1.1508202e-07 -5.4054279e-05 4.2462528e-05 1.1246504e-05 -233.50296 0 1548900 -233.50296 -233.50296 -5.1567867e-08 -3.8975903e-07 -5.4424869e-08 2.894803e-07 -233.50296 0 1548901 -233.50296 -233.50296 8.5278277e-07 4.6769007e-07 2.7981668e-06 -7.0750858e-07 -233.50296 0 Loop time of 12.7127 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 = -233.499045408 -233.502961973 -233.502961973 Force two-norm initial, final = 0.876695 6.58014e-09 Force max component initial, final = 0.810943 6.1118e-09 Final line search alpha, max atom move = 1 6.1118e-09 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.127 | 11.127 | 11.127 | 0.0 | 87.53 Neigh | 0.46014 | 0.46014 | 0.46014 | 0.0 | 3.62 Comm | 0.37031 | 0.37031 | 0.37031 | 0.0 | 2.91 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.0018926 | 0.0018926 | 0.0018926 | 0.0 | 0.01 Other | | 0.7529 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 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 : 1548901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548901 -233.58354 -233.58354 -82.761341 100.62182 -17.956418 -330.94942 -233.58354 0 1549000 -233.58666 -233.58666 -4.3077169 -15.130911 -5.2888202 7.49658 -233.58666 0 1549100 -233.58669 -233.58669 0.70125085 0.83321735 0.59734514 0.67319004 -233.58669 0 1549200 -233.58669 -233.58669 1.2723447 0.52236285 1.5612991 1.7333723 -233.58669 0 1549300 -233.58669 -233.58669 -0.071454131 -0.41035639 -0.15609086 0.35208485 -233.58669 0 1549400 -233.58669 -233.58669 0.096569261 0.35406378 0.10856967 -0.17292566 -233.58669 0 1549500 -233.58669 -233.58669 -0.033351071 -0.067323101 -0.038485953 0.0057558404 -233.58669 0 1549600 -233.58669 -233.58669 -0.063187342 -0.11948761 -0.23103106 0.16095665 -233.58669 0 1549700 -233.58669 -233.58669 0.0020248172 0.0089534922 0.0046033867 -0.0074824274 -233.58669 0 1549765 -233.58669 -233.58669 0.00042721561 0.00036706713 0.00046241182 0.00045216788 -233.58669 0 Loop time of 11.8896 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.583540336 -233.586692891 -233.586692891 Force two-norm initial, final = 0.775771 1.71996e-06 Force max component initial, final = 0.722787 1.00974e-06 Final line search alpha, max atom move = 1 1.00974e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.357 | 10.357 | 10.357 | 0.0 | 87.11 Neigh | 0.31584 | 0.31584 | 0.31584 | 0.0 | 2.66 Comm | 0.44762 | 0.44762 | 0.44762 | 0.0 | 3.76 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0017335 | 0.0017335 | 0.0017335 | 0.0 | 0.01 Other | | 0.767 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 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 : 1549765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549765 -233.65026 -233.65026 -61.537178 71.913287 -4.231453 -252.29337 -233.65026 0 1549800 -233.65198 -233.65198 11.788661 5.66393 9.5566678 20.145386 -233.65198 0 1549900 -233.65215 -233.65215 0.58921566 1.3907691 -0.20277596 0.57965385 -233.65215 0 1550000 -233.65216 -233.65216 -0.25734002 -0.44358457 -0.57126218 0.24282669 -233.65216 0 1550100 -233.65216 -233.65216 -0.010329589 -0.050776082 -0.012381776 0.03216909 -233.65216 0 1550200 -233.65216 -233.65216 -0.00075130686 0.0012474186 0.0024913865 -0.0059927258 -233.65216 0 1550300 -233.65216 -233.65216 -0.001416854 -0.0016174401 -0.00066920074 -0.0019639211 -233.65216 0 1550400 -233.65216 -233.65216 -7.434298e-06 -1.5180228e-05 2.681112e-06 -9.8037778e-06 -233.65216 0 1550500 -233.65216 -233.65216 2.0549937e-06 4.4668632e-06 5.2688807e-06 -3.5707629e-06 -233.65216 0 1550600 -233.65216 -233.65216 -1.7109337e-09 2.9377081e-09 6.8452082e-09 -1.4915717e-08 -233.65216 0 1550601 -233.65216 -233.65216 3.5924567e-08 5.6429825e-08 2.7641929e-08 2.3701947e-08 -233.65216 0 Loop time of 11.6665 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 = -233.650262908 -233.652161487 -233.652161487 Force two-norm initial, final = 0.588554 1.46842e-10 Force max component initial, final = 0.550873 1.2317e-10 Final line search alpha, max atom move = 1 1.2317e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.971 | 9.971 | 9.971 | 0.0 | 85.47 Neigh | 0.55485 | 0.55485 | 0.55485 | 0.0 | 4.76 Comm | 0.36242 | 0.36242 | 0.36242 | 0.0 | 3.11 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.0017066 | 0.0017066 | 0.0017066 | 0.0 | 0.01 Other | | 0.7762 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27672 ave 27672 max 27672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27672 Ave neighs/atom = 238.552 Neighbor list builds = 101 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 : 1550601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550601 -233.69154 -233.69154 -39.63563 29.653898 9.351367 -157.91216 -233.69154 0 1550700 -233.69228 -233.69228 -0.97599463 0.096213368 -0.68330362 -2.3408937 -233.69228 0 1550800 -233.69229 -233.69229 -1.1199444 -3.2474484 -1.2684354 1.1560507 -233.69229 0 1550900 -233.69229 -233.69229 -0.075022291 0.19357747 -0.37968226 -0.038962083 -233.69229 0 1551000 -233.69229 -233.69229 0.0017485991 -0.009851879 0.01973702 -0.0046393433 -233.69229 0 1551028 -233.69229 -233.69229 5.1670005e-05 -0.00017965715 -0.00095091153 0.0012855787 -233.69229 0 Loop time of 6.15473 on 1 procs for 427 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.691544932 -233.692287095 -233.692287095 Force two-norm initial, final = 0.361375 4.78048e-06 Force max component initial, final = 0.344736 2.80675e-06 Final line search alpha, max atom move = 1 2.80675e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2241 | 5.2241 | 5.2241 | 0.0 | 84.88 Neigh | 0.44567 | 0.44567 | 0.44567 | 0.0 | 7.24 Comm | 0.14738 | 0.14738 | 0.14738 | 0.0 | 2.39 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.01 Other | | 0.3365 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27682 ave 27682 max 27682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27682 Ave neighs/atom = 238.638 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 : 1551028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551028 -233.70245 -233.70245 -10.473806 -15.950415 24.428603 -39.899606 -233.70245 0 1551100 -233.70253 -233.70253 0.48389773 -0.43180453 0.54952386 1.3339739 -233.70253 0 1551200 -233.70253 -233.70253 0.83665688 0.44690389 0.87692471 1.186142 -233.70253 0 1551300 -233.70253 -233.70253 0.65660941 0.55809609 0.91846437 0.49326778 -233.70253 0 1551400 -233.70253 -233.70253 0.30324971 0.60983624 0.57280047 -0.27288756 -233.70253 0 1551500 -233.70253 -233.70253 -0.37658715 -0.33312726 -0.35950066 -0.43713352 -233.70253 0 1551600 -233.70253 -233.70253 -0.0023339953 0.00053355473 -0.0042314743 -0.0033040662 -233.70253 0 1551700 -233.70253 -233.70253 -1.7516359e-06 -1.0769784e-05 -1.6023708e-05 2.1538584e-05 -233.70253 0 1551800 -233.70253 -233.70253 -7.6486102e-09 -1.0724221e-08 7.2048513e-08 -8.4270123e-08 -233.70253 0 1551900 -233.70253 -233.70253 8.9136076e-10 5.5725253e-10 2.9287643e-10 1.8239533e-09 -233.70253 0 1551947 -233.70253 -233.70253 8.4218602e-10 1.2009024e-09 3.6890265e-10 9.5675298e-10 -233.70253 0 Loop time of 12.988 on 1 procs for 919 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 = -233.702453709 -233.702534222 -233.702534222 Force two-norm initial, final = 0.111443 4.39601e-12 Force max component initial, final = 0.0870954 2.62139e-12 Final line search alpha, max atom move = 1 2.62139e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.711 | 11.711 | 11.711 | 0.0 | 90.17 Neigh | 0.099389 | 0.099389 | 0.099389 | 0.0 | 0.77 Comm | 0.29278 | 0.29278 | 0.29278 | 0.0 | 2.25 Output | 0.03709 | 0.03709 | 0.03709 | 0.0 | 0.29 Modify | 0.0018826 | 0.0018826 | 0.0018826 | 0.0 | 0.01 Other | | 0.8455 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27671 ave 27671 max 27671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27671 Ave neighs/atom = 238.543 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 : 1551947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551947 -233.68217 -233.68217 18.178566 -65.093951 39.433085 80.196564 -233.68217 0 1552000 -233.68238 -233.68238 -1.109725 -2.6831257 -2.4701481 1.8240987 -233.68238 0 1552100 -233.68239 -233.68239 0.08625925 0.80669054 -0.0091466074 -0.53876618 -233.68239 0 1552175 -233.68239 -233.68239 -0.0016399914 -0.010502738 0.010484264 -0.0049014999 -233.68239 0 Loop time of 3.37232 on 1 procs for 228 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 = -233.682166757 -233.682392065 -233.682392065 Force two-norm initial, final = 0.245744 6.98457e-05 Force max component initial, final = 0.175053 2.29294e-05 Final line search alpha, max atom move = 1 2.29294e-05 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8677 | 2.8677 | 2.8677 | 0.0 | 85.04 Neigh | 0.17624 | 0.17624 | 0.17624 | 0.0 | 5.23 Comm | 0.035428 | 0.035428 | 0.035428 | 0.0 | 1.05 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.01 Other | | 0.2924 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27664 ave 27664 max 27664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27664 Ave neighs/atom = 238.483 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 : 1552175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552175 -233.63466 -233.63466 48.066221 -104.7029 53.367868 195.53369 -233.63466 0 1552200 -233.63564 -233.63564 -1.4466359 1.2983067 4.1430128 -9.7812271 -233.63564 0 1552300 -233.63573 -233.63573 -1.2581997 0.082718367 -0.98112039 -2.876197 -233.63573 0 1552400 -233.63573 -233.63573 -0.34102061 0.19272188 -0.63477981 -0.58100388 -233.63573 0 1552500 -233.63573 -233.63573 -0.24974575 -0.27180607 -0.19042591 -0.28700527 -233.63573 0 1552600 -233.63573 -233.63573 -0.045582089 -0.016473056 -0.12728671 0.0070134951 -233.63573 0 1552700 -233.63573 -233.63573 -0.052374947 0.032938169 -0.028618946 -0.16144406 -233.63573 0 1552800 -233.63573 -233.63573 0.028213884 0.028009076 0.020296535 0.03633604 -233.63573 0 1552900 -233.63573 -233.63573 -0.014306715 -0.064467604 0.022836212 -0.0012887528 -233.63573 0 1552908 -233.63573 -233.63573 -0.00060892692 -0.0058238712 -0.0052229769 0.0092200673 -233.63573 0 Loop time of 10.6175 on 1 procs for 733 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 = -233.634656714 -233.635727706 -233.635727706 Force two-norm initial, final = 0.50837 3.49327e-05 Force max component initial, final = 0.426832 2.01247e-05 Final line search alpha, max atom move = 1 2.01247e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3211 | 9.3211 | 9.3211 | 0.0 | 87.79 Neigh | 0.36997 | 0.36997 | 0.36997 | 0.0 | 3.48 Comm | 0.17221 | 0.17221 | 0.17221 | 0.0 | 1.62 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.0014825 | 0.0014825 | 0.0014825 | 0.0 | 0.01 Other | | 0.7524 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27652 ave 27652 max 27652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27652 Ave neighs/atom = 238.379 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 : 1552908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552908 -233.56727 -233.56727 69.916729 -129.43589 61.053237 278.13284 -233.56727 0 1553000 -233.56937 -233.56937 -1.1416187 -2.8712163 0.67223835 -1.2258782 -233.56937 0 1553100 -233.56938 -233.56938 1.12945 1.7551965 -0.29527461 1.9284281 -233.56938 0 1553200 -233.56938 -233.56938 0.16256844 0.35584189 0.14467174 -0.012808324 -233.56938 0 1553300 -233.56938 -233.56938 -0.075607213 -0.012894807 -0.097583197 -0.11634364 -233.56938 0 1553400 -233.56938 -233.56938 -0.036136943 -0.057554741 0.021246446 -0.072102535 -233.56938 0 1553500 -233.56938 -233.56938 -0.019181016 -0.018906541 -0.043255167 0.004618659 -233.56938 0 1553600 -233.56938 -233.56938 -0.020806164 -0.042873712 -0.018587012 -0.0009577663 -233.56938 0 1553700 -233.56938 -233.56938 -1.0611865e-05 -4.2639246e-05 7.9402142e-05 -6.8598491e-05 -233.56938 0 1553800 -233.56938 -233.56938 -4.9573426e-06 -8.7850293e-06 -2.2402135e-06 -3.846785e-06 -233.56938 0 1553893 -233.56938 -233.56938 3.7929818e-09 -1.3643008e-08 2.3327097e-09 2.2689244e-08 -233.56938 0 Loop time of 14.3613 on 1 procs for 985 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 = -233.56726989 -233.569383753 -233.569383753 Force two-norm initial, final = 0.69824 2.16964e-10 Force max component initial, final = 0.607212 5.13922e-11 Final line search alpha, max atom move = 1 5.13922e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.54 | 12.54 | 12.54 | 0.0 | 87.31 Neigh | 0.47961 | 0.47961 | 0.47961 | 0.0 | 3.34 Comm | 0.41908 | 0.41908 | 0.41908 | 0.0 | 2.92 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.022936 | 0.022936 | 0.022936 | 0.0 | 0.16 Other | | 0.8998 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27617 ave 27617 max 27617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27617 Ave neighs/atom = 238.078 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 : 1553893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553893 -233.48842 -233.48842 83.098522 -146.67065 64.406943 331.55928 -233.48842 0 1553900 -233.49036 -233.49036 -14.795322 -18.652014 -3.188258 -22.545694 -233.49036 0 1554000 -233.49131 -233.49131 0.23009449 -1.6823156 -1.4292137 3.8018127 -233.49131 0 1554100 -233.49132 -233.49132 0.77159108 0.84535251 -0.57664212 2.0460628 -233.49132 0 1554200 -233.49132 -233.49132 -0.0005895947 -0.0010425665 -0.0012323804 0.00050616285 -233.49132 0 1554300 -233.49132 -233.49132 -0.00031791405 -0.00033240592 -0.00033515642 -0.00028617982 -233.49132 0 1554372 -233.49132 -233.49132 -2.18637e-07 1.2602479e-05 -1.2876537e-05 -3.8185322e-07 -233.49132 0 Loop time of 7.26669 on 1 procs for 479 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 = -233.488424055 -233.491318837 -233.491318837 Force two-norm initial, final = 0.822316 3.94228e-08 Force max component initial, final = 0.723986 2.81193e-08 Final line search alpha, max atom move = 1 2.81193e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0641 | 6.0641 | 6.0641 | 0.0 | 83.45 Neigh | 0.54106 | 0.54106 | 0.54106 | 0.0 | 7.45 Comm | 0.13578 | 0.13578 | 0.13578 | 0.0 | 1.87 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.021979 | 0.021979 | 0.021979 | 0.0 | 0.30 Other | | 0.5036 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 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 : 1554372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554372 -233.54627 -233.54627 -56.600324 -2.3245494 57.1267 -224.60312 -233.54627 0 1554400 -233.54754 -233.54754 -5.3075749 -29.550439 27.827346 -14.199632 -233.54754 0 1554500 -233.54766 -233.54766 0.62004507 1.8779159 -0.74189778 0.72411708 -233.54766 0 1554600 -233.54767 -233.54767 0.11357448 -0.10981423 0.13040046 0.32013722 -233.54767 0 1554700 -233.54767 -233.54767 0.0075537043 -0.044944891 -0.038408072 0.10601408 -233.54767 0 1554800 -233.54767 -233.54767 -0.003863123 -0.045461527 0.0097626322 0.024109526 -233.54767 0 1554900 -233.54767 -233.54767 -7.8643553e-06 -8.6804252e-06 5.3627347e-05 -6.8539987e-05 -233.54767 0 1555000 -233.54767 -233.54767 -9.2340585e-06 1.5007141e-05 -6.0584015e-05 1.7874699e-05 -233.54767 0 1555100 -233.54767 -233.54767 4.3293365e-07 4.4703339e-07 4.2978111e-07 4.2198646e-07 -233.54767 0 1555200 -233.54767 -233.54767 -1.7295378e-08 -1.9117068e-08 -1.9789399e-08 -1.2979667e-08 -233.54767 0 1555202 -233.54767 -233.54767 1.2198807e-08 -1.4882569e-09 -1.8247505e-08 5.6332182e-08 -233.54767 0 Loop time of 12.2093 on 1 procs for 830 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 = -233.546274355 -233.547667935 -233.547667935 Force two-norm initial, final = 0.519326 1.3128e-10 Force max component initial, final = 0.490546 1.23044e-10 Final line search alpha, max atom move = 1 1.23044e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.694 | 10.694 | 10.694 | 0.0 | 87.59 Neigh | 0.5707 | 0.5707 | 0.5707 | 0.0 | 4.67 Comm | 0.24468 | 0.24468 | 0.24468 | 0.0 | 2.00 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0022948 | 0.0022948 | 0.0022948 | 0.0 | 0.02 Other | | 0.6977 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27605 ave 27605 max 27605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27605 Ave neighs/atom = 237.974 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 : 1555202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555202 -233.46865 -233.46865 78.120362 -162.98277 76.53231 320.81154 -233.46865 0 1555300 -233.47137 -233.47137 5.5511104 23.422009 -4.3058071 -2.4628702 -233.47137 0 1555400 -233.47138 -233.47138 0.269226 0.20776199 0.14886281 0.4510532 -233.47138 0 1555500 -233.47138 -233.47138 -0.017935663 -0.56401321 0.19231906 0.31788716 -233.47138 0 1555600 -233.47138 -233.47138 -0.0027411605 -0.00061796802 0.0097051593 -0.017310673 -233.47138 0 1555700 -233.47138 -233.47138 -0.0066871728 -0.014203167 0.019860198 -0.025718549 -233.47138 0 1555800 -233.47138 -233.47138 -0.00038077095 -0.00016087246 -0.00052618209 -0.00045525829 -233.47138 0 1555900 -233.47138 -233.47138 -4.5663393e-05 -5.4182075e-05 -0.00014569116 6.2883057e-05 -233.47138 0 1556000 -233.47138 -233.47138 6.1671605e-10 2.0833358e-09 -1.2577107e-09 1.0245231e-09 -233.47138 0 1556100 -233.47138 -233.47138 7.1752423e-09 9.3180742e-09 1.3727975e-08 -1.5203223e-09 -233.47138 0 1556126 -233.47138 -233.47138 2.7700166e-09 3.1609532e-09 5.0467353e-09 1.0236147e-10 -233.47138 0 Loop time of 13.5686 on 1 procs for 924 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 = -233.46864902 -233.471377003 -233.471377003 Force two-norm initial, final = 0.820648 1.31864e-11 Force max component initial, final = 0.700561 1.10213e-11 Final line search alpha, max atom move = 1 1.10213e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.82 | 11.82 | 11.82 | 0.0 | 87.11 Neigh | 0.50168 | 0.50168 | 0.50168 | 0.0 | 3.70 Comm | 0.34499 | 0.34499 | 0.34499 | 0.0 | 2.54 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0019581 | 0.0019581 | 0.0019581 | 0.0 | 0.01 Other | | 0.8996 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 Neighbor list builds = 86 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 : 1556126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556126 -233.39298 -233.39298 76.611893 -157.28584 69.430429 317.69109 -233.39298 0 1556200 -233.39562 -233.39562 5.1942618 14.491893 -9.270665 10.361557 -233.39562 0 1556300 -233.39565 -233.39565 1.2051344 -3.5556296 3.2251601 3.9458728 -233.39565 0 1556400 -233.39565 -233.39565 -0.074269677 -0.13504772 -0.065789963 -0.021971354 -233.39565 0 1556500 -233.39565 -233.39565 -0.20930024 -0.23005248 -0.19515047 -0.20269779 -233.39565 0 1556600 -233.39565 -233.39565 -0.0012793295 -0.0017586644 -0.00284057 0.00076124598 -233.39565 0 1556700 -233.39565 -233.39565 -6.292775e-06 -6.8440004e-06 -4.3600697e-06 -7.6742548e-06 -233.39565 0 1556800 -233.39565 -233.39565 -2.1206343e-06 -3.1019987e-06 -1.2555475e-06 -2.0043566e-06 -233.39565 0 1556900 -233.39565 -233.39565 6.1215911e-09 2.4628929e-10 -5.5556648e-08 7.3675132e-08 -233.39565 0 1556979 -233.39565 -233.39565 3.2687729e-10 -2.2749715e-11 8.6376499e-10 1.3961661e-10 -233.39565 0 Loop time of 12.6114 on 1 procs for 853 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 = -233.392975669 -233.395649243 -233.395649243 Force two-norm initial, final = 0.806323 6.12107e-12 Force max component initial, final = 0.693891 1.88677e-12 Final line search alpha, max atom move = 1 1.88677e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.929 | 10.929 | 10.929 | 0.0 | 86.66 Neigh | 0.45147 | 0.45147 | 0.45147 | 0.0 | 3.58 Comm | 0.33188 | 0.33188 | 0.33188 | 0.0 | 2.63 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0018079 | 0.0018079 | 0.0018079 | 0.0 | 0.01 Other | | 0.8966 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27780 ave 27780 max 27780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27780 Ave neighs/atom = 239.483 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 : 1556979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556979 -233.32379 -233.32379 71.494977 -142.57745 63.376762 293.68562 -233.32379 0 1557000 -233.32578 -233.32578 -4.7013142 -5.4375845 -3.4310842 -5.2352739 -233.32578 0 1557100 -233.32605 -233.32605 0.38703846 -0.54314509 0.92452592 0.77973453 -233.32605 0 1557200 -233.32605 -233.32605 0.10997111 -0.73383582 1.0508049 0.012944262 -233.32605 0 1557300 -233.32605 -233.32605 -0.050281042 0.21440766 -0.35444654 -0.010804241 -233.32605 0 1557400 -233.32605 -233.32605 -0.12322803 -0.15584002 -0.16996393 -0.043880155 -233.32605 0 1557500 -233.32605 -233.32605 -0.018990872 0.001198533 -0.0207712 -0.037399949 -233.32605 0 1557600 -233.32605 -233.32605 -0.0018353467 0.0022500888 -0.0050689685 -0.0026871604 -233.32605 0 1557700 -233.32605 -233.32605 -5.2292378e-05 -3.1460167e-05 -3.3706799e-05 -9.1710168e-05 -233.32605 0 1557800 -233.32605 -233.32605 -3.8680688e-09 1.1847039e-07 -1.576801e-07 2.7605505e-08 -233.32605 0 1557839 -233.32605 -233.32605 -3.4281226e-09 -5.0827594e-09 -1.175305e-09 -4.0263034e-09 -233.32605 0 Loop time of 12.5668 on 1 procs for 860 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 = -233.323794976 -233.326051575 -233.326051575 Force two-norm initial, final = 0.742496 1.92657e-11 Force max component initial, final = 0.641596 1.11085e-11 Final line search alpha, max atom move = 1 1.11085e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.095 | 11.095 | 11.095 | 0.0 | 88.29 Neigh | 0.34818 | 0.34818 | 0.34818 | 0.0 | 2.77 Comm | 0.33615 | 0.33615 | 0.33615 | 0.0 | 2.67 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.042913 | 0.042913 | 0.042913 | 0.0 | 0.34 Other | | 0.7445 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27781 ave 27781 max 27781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27781 Ave neighs/atom = 239.491 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 : 1557839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557839 -233.26496 -233.26496 60.977889 -117.48437 49.046865 251.37117 -233.26496 0 1557900 -233.26657 -233.26657 5.4679061 10.823792 12.645816 -7.0658896 -233.26657 0 1558000 -233.2666 -233.2666 -0.71503581 -0.89113108 -0.99699543 -0.25698091 -233.2666 0 1558100 -233.2666 -233.2666 -0.33590557 -0.19327846 -0.68797632 -0.12646192 -233.2666 0 1558200 -233.2666 -233.2666 -1.5648724 -0.55469351 -2.3169684 -1.8229553 -233.2666 0 1558300 -233.2666 -233.2666 -0.030228205 -0.175079 0.050004213 0.034390174 -233.2666 0 1558400 -233.2666 -233.2666 0.001636314 0.0042121836 -0.0081068495 0.0088036078 -233.2666 0 1558461 -233.2666 -233.2666 -1.9336997e-05 0.0063111697 0.0014256232 -0.0077948039 -233.2666 0 Loop time of 9.16162 on 1 procs for 622 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 = -233.264963281 -233.266597814 -233.266597814 Force two-norm initial, final = 0.629411 2.88498e-05 Force max component initial, final = 0.549268 1.70311e-05 Final line search alpha, max atom move = 1 1.70311e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9088 | 7.9088 | 7.9088 | 0.0 | 86.33 Neigh | 0.33251 | 0.33251 | 0.33251 | 0.0 | 3.63 Comm | 0.31738 | 0.31738 | 0.31738 | 0.0 | 3.46 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0012641 | 0.0012641 | 0.0012641 | 0.0 | 0.01 Other | | 0.6014 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27790 ave 27790 max 27790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27790 Ave neighs/atom = 239.569 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 : 1558461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558461 -233.21898 -233.21898 50.875665 -88.381032 38.919869 202.08816 -233.21898 0 1558500 -233.21995 -233.21995 -1.3514645 0.13105455 -1.8142821 -2.371166 -233.21995 0 1558600 -233.22 -233.22 -0.25182162 -0.9435657 0.72005811 -0.53195727 -233.22 0 1558700 -233.22 -233.22 0.51186312 0.45394004 0.7902697 0.29137961 -233.22 0 1558800 -233.22 -233.22 -0.088589002 0.011016291 -0.15057985 -0.12620345 -233.22 0 1558900 -233.22 -233.22 -0.033690565 -0.0387823 0.040675314 -0.10296471 -233.22 0 1559000 -233.22 -233.22 -0.033855808 -0.017841422 -0.052020752 -0.031705251 -233.22 0 1559100 -233.22 -233.22 0.0010434822 -0.0046010147 0.0027164571 0.0050150043 -233.22 0 1559130 -233.22 -233.22 0.0013155429 -0.0054189747 0.0026141036 0.0067514998 -233.22 0 Loop time of 9.7977 on 1 procs for 669 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 = -233.21898277 -233.220004633 -233.220004633 Force two-norm initial, final = 0.500097 2.01955e-05 Force max component initial, final = 0.441657 1.47545e-05 Final line search alpha, max atom move = 1 1.47545e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5571 | 8.5571 | 8.5571 | 0.0 | 87.34 Neigh | 0.35284 | 0.35284 | 0.35284 | 0.0 | 3.60 Comm | 0.2922 | 0.2922 | 0.2922 | 0.0 | 2.98 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.01 Other | | 0.5939 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27806 ave 27806 max 27806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27806 Ave neighs/atom = 239.707 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 : 1559130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559130 -233.18776 -233.18776 34.12026 -60.312587 27.439868 135.2335 -233.18776 0 1559200 -233.18823 -233.18823 1.5407004 2.862053 0.65236777 1.1076805 -233.18823 0 1559300 -233.18824 -233.18824 0.22247101 -0.54919802 0.94236457 0.27424649 -233.18824 0 1559400 -233.18824 -233.18824 -0.024377361 -0.043666952 -0.069045124 0.039579993 -233.18824 0 1559500 -233.18824 -233.18824 -0.0015688047 -0.0022036889 -0.0010500088 -0.0014527164 -233.18824 0 1559548 -233.18824 -233.18824 -5.9727588e-06 -0.00013253385 0.00012729312 -1.2677547e-05 -233.18824 0 Loop time of 6.13039 on 1 procs for 418 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 = -233.187761383 -233.188236832 -233.188236832 Force two-norm initial, final = 0.336468 5.82971e-07 Force max component initial, final = 0.295593 2.89743e-07 Final line search alpha, max atom move = 1 2.89743e-07 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2666 | 5.2666 | 5.2666 | 0.0 | 85.91 Neigh | 0.25131 | 0.25131 | 0.25131 | 0.0 | 4.10 Comm | 0.16553 | 0.16553 | 0.16553 | 0.0 | 2.70 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.01 Other | | 0.4459 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27824 ave 27824 max 27824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27824 Ave neighs/atom = 239.862 Neighbor list builds = 39 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 : 1559548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559548 -233.17234 -233.17234 14.327881 -33.719643 14.406387 62.296899 -233.17234 0 1559600 -233.17246 -233.17246 0.13771341 -0.40029256 0.41752397 0.39590883 -233.17246 0 1559700 -233.17247 -233.17247 0.41309316 0.059945194 0.55714591 0.62218838 -233.17247 0 1559800 -233.17247 -233.17247 0.056624156 0.099270505 0.019816625 0.050785339 -233.17247 0 1559900 -233.17247 -233.17247 0.011744409 0.042486331 -0.050263198 0.043010094 -233.17247 0 1560000 -233.17247 -233.17247 -0.0038854818 0.11327874 -0.10356443 -0.021370759 -233.17247 0 1560100 -233.17247 -233.17247 0.0043125741 -0.0022742667 0.021292788 -0.0060807994 -233.17247 0 1560200 -233.17247 -233.17247 0.00061634442 -0.0016127036 -0.0030799653 0.0065417021 -233.17247 0 1560300 -233.17247 -233.17247 -0.0018207437 -0.0021871651 -0.0020165049 -0.001258561 -233.17247 0 1560400 -233.17247 -233.17247 -4.5737119e-09 1.4083345e-06 -1.1826876e-06 -2.393681e-07 -233.17247 0 1560500 -233.17247 -233.17247 -2.7066383e-08 -7.8242317e-08 -1.6157843e-08 1.320101e-08 -233.17247 0 1560600 -233.17247 -233.17247 2.2083774e-09 1.8491534e-09 1.8823976e-09 2.8935814e-09 -233.17247 0 1560686 -233.17247 -233.17247 3.1026892e-09 4.6581889e-09 2.2644286e-09 2.38545e-09 -233.17247 0 Loop time of 16.3149 on 1 procs for 1138 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 = -233.172342285 -233.17246589 -233.17246589 Force two-norm initial, final = 0.162005 1.30253e-11 Force max component initial, final = 0.136182 1.01838e-11 Final line search alpha, max atom move = 1 1.01838e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.719 | 14.719 | 14.719 | 0.0 | 90.22 Neigh | 0.2644 | 0.2644 | 0.2644 | 0.0 | 1.62 Comm | 0.26517 | 0.26517 | 0.26517 | 0.0 | 1.63 Output | 0.020855 | 0.020855 | 0.020855 | 0.0 | 0.13 Modify | 0.0023463 | 0.0023463 | 0.0023463 | 0.0 | 0.01 Other | | 1.044 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27843 ave 27843 max 27843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27843 Ave neighs/atom = 240.026 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 : 1560686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560686 -233.17314 -233.17314 -0.65215814 1.9429193 -1.4035747 -2.495819 -233.17314 0 1560700 -233.17315 -233.17315 1.5592505 3.0213874 2.0190221 -0.36265787 -233.17315 0 1560800 -233.17315 -233.17315 -0.032910708 -0.032027246 0.15443241 -0.22113728 -233.17315 0 1560900 -233.17315 -233.17315 0.080438596 0.10815341 0.095656099 0.037506274 -233.17315 0 1561000 -233.17315 -233.17315 -0.0022267257 -0.023149712 0.007208839 0.0092606962 -233.17315 0 1561100 -233.17315 -233.17315 -0.00047297339 -0.00085270727 9.8652413e-06 -0.00057607815 -233.17315 0 1561200 -233.17315 -233.17315 -5.3094739e-05 -5.2078013e-05 -5.9551943e-05 -4.7654261e-05 -233.17315 0 1561300 -233.17315 -233.17315 6.9639969e-09 -3.0156827e-07 2.0178698e-07 1.2067328e-07 -233.17315 0 1561400 -233.17315 -233.17315 -2.3963619e-09 -3.4512961e-09 -1.0128588e-09 -2.7249309e-09 -233.17315 0 1561451 -233.17315 -233.17315 -1.7164858e-10 2.6233531e-09 -2.3817826e-09 -7.5651625e-10 -233.17315 0 Loop time of 10.8824 on 1 procs for 765 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 = -233.17314371 -233.173152143 -233.173152143 Force two-norm initial, final = 0.012276 7.9766e-12 Force max component initial, final = 0.00545615 5.73492e-12 Final line search alpha, max atom move = 1 5.73492e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.612 | 9.612 | 9.612 | 0.0 | 88.33 Neigh | 0.084991 | 0.084991 | 0.084991 | 0.0 | 0.78 Comm | 0.28025 | 0.28025 | 0.28025 | 0.0 | 2.58 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.022394 | 0.022394 | 0.022394 | 0.0 | 0.21 Other | | 0.8825 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27845 ave 27845 max 27845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27845 Ave neighs/atom = 240.043 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 : 1561451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561451 -233.19011 -233.19011 -17.929837 35.555122 -13.142661 -76.201974 -233.19011 0 1561500 -233.19025 -233.19025 -2.276273 -0.35856459 -0.65868256 -5.8115719 -233.19025 0 1561600 -233.19026 -233.19026 -1.4148483 -3.0305548 -2.2423615 1.0283714 -233.19026 0 1561700 -233.19026 -233.19026 0.13265442 -0.34279293 0.24025515 0.50050105 -233.19026 0 1561800 -233.19026 -233.19026 -0.53549204 -1.0339516 -0.36675899 -0.20576552 -233.19026 0 1561900 -233.19026 -233.19026 -0.027939897 -0.068882187 0.012352328 -0.027289832 -233.19026 0 1562000 -233.19026 -233.19026 -0.003932846 0.0059334727 -0.0095129312 -0.0082190795 -233.19026 0 1562100 -233.19026 -233.19026 -0.00022202552 -0.00027714941 -9.5226688e-05 -0.00029370046 -233.19026 0 1562200 -233.19026 -233.19026 -6.1364424e-06 -3.4636021e-05 -7.5697794e-06 2.3796473e-05 -233.19026 0 1562300 -233.19026 -233.19026 -2.9327679e-08 5.1928575e-08 4.3165759e-08 -1.8307737e-07 -233.19026 0 1562400 -233.19026 -233.19026 3.4515557e-10 1.0778496e-09 -1.647845e-09 1.6054621e-09 -233.19026 0 1562408 -233.19026 -233.19026 -2.280907e-09 -1.5370271e-09 -2.2862112e-09 -3.0194826e-09 -233.19026 0 Loop time of 13.7899 on 1 procs for 957 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 = -233.190112662 -233.190258154 -233.190258154 Force two-norm initial, final = 0.189809 9.68829e-12 Force max component initial, final = 0.166586 6.60107e-12 Final line search alpha, max atom move = 1 6.60107e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.248 | 12.248 | 12.248 | 0.0 | 88.82 Neigh | 0.18494 | 0.18494 | 0.18494 | 0.0 | 1.34 Comm | 0.36693 | 0.36693 | 0.36693 | 0.0 | 2.66 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0020387 | 0.0020387 | 0.0020387 | 0.0 | 0.01 Other | | 0.9871 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27849 ave 27849 max 27849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27849 Ave neighs/atom = 240.078 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 : 1562408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562408 -233.2228 -233.2228 -31.84933 63.415084 -23.965013 -134.99806 -233.2228 0 1562500 -233.22329 -233.22329 0.37965882 0.95619583 -0.33768965 0.52047027 -233.22329 0 1562600 -233.22329 -233.22329 0.231356 0.24318342 0.52083711 -0.069952534 -233.22329 0 1562700 -233.22329 -233.22329 0.028304378 0.058450119 0.033799916 -0.0073369 -233.22329 0 1562800 -233.22329 -233.22329 -0.00038251584 -0.00024618899 3.1325066e-05 -0.00093268358 -233.22329 0 1562900 -233.22329 -233.22329 7.4330981e-06 1.9815014e-05 -5.9766093e-06 8.46089e-06 -233.22329 0 1562990 -233.22329 -233.22329 -9.2767594e-10 -3.2293313e-09 -3.9793878e-09 4.4256912e-09 -233.22329 0 Loop time of 8.51641 on 1 procs for 582 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 = -233.222799437 -233.22329132 -233.22329132 Force two-norm initial, final = 0.337566 2.02384e-11 Force max component initial, final = 0.295105 9.6749e-12 Final line search alpha, max atom move = 1 9.6749e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3234 | 7.3234 | 7.3234 | 0.0 | 85.99 Neigh | 0.2617 | 0.2617 | 0.2617 | 0.0 | 3.07 Comm | 0.23672 | 0.23672 | 0.23672 | 0.0 | 2.78 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.01 Other | | 0.6932 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27835 ave 27835 max 27835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27835 Ave neighs/atom = 239.957 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 : 1562990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562990 -233.27004 -233.27004 -45.84891 89.541943 -35.871776 -191.2169 -233.27004 0 1563000 -233.27083 -233.27083 37.861198 -25.985711 50.639043 88.930261 -233.27083 0 1563100 -233.27104 -233.27104 -0.40229022 -0.30038421 -0.60934423 -0.29714223 -233.27104 0 1563200 -233.27104 -233.27104 0.15996046 -0.039168898 0.13969335 0.37935692 -233.27104 0 1563300 -233.27104 -233.27104 0.0083424028 0.0095881635 0.0014028488 0.014036196 -233.27104 0 1563378 -233.27104 -233.27104 -0.0012999329 0.013691446 -0.02525505 0.0076638049 -233.27104 0 Loop time of 5.8341 on 1 procs for 388 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 = -233.27003868 -233.271044193 -233.271044193 Force two-norm initial, final = 0.47866 6.65248e-05 Force max component initial, final = 0.417957 5.51976e-05 Final line search alpha, max atom move = 1 5.51976e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0183 | 5.0183 | 5.0183 | 0.0 | 86.02 Neigh | 0.27193 | 0.27193 | 0.27193 | 0.0 | 4.66 Comm | 0.10288 | 0.10288 | 0.10288 | 0.0 | 1.76 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.01 Other | | 0.44 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27844 ave 27844 max 27844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27844 Ave neighs/atom = 240.034 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563378 -233.32985 -233.32985 -60.723008 113.14203 -48.755894 -246.55516 -233.32985 0 1563400 -233.33127 -233.33127 3.8770193 -37.900874 -30.798838 80.33077 -233.33127 0 1563500 -233.33148 -233.33148 -0.5221275 0.63733405 -3.8697969 1.6660804 -233.33148 0 1563600 -233.33149 -233.33149 0.20799558 0.20571519 0.36453139 0.053740152 -233.33149 0 1563700 -233.33149 -233.33149 0.026336636 -0.012085551 0.058872781 0.032222677 -233.33149 0 1563800 -233.33149 -233.33149 0.034127705 0.0018838336 -0.030410525 0.13090981 -233.33149 0 1563900 -233.33149 -233.33149 0.009517986 0.013129384 0.0093992846 0.006025289 -233.33149 0 1563947 -233.33149 -233.33149 -0.0046735997 -0.0013971624 -0.0053224981 -0.0073011388 -233.33149 0 Loop time of 8.73101 on 1 procs for 569 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 = -233.329846211 -233.331491041 -233.331491041 Force two-norm initial, final = 0.615408 2.00344e-05 Force max component initial, final = 0.538838 1.59576e-05 Final line search alpha, max atom move = 1 1.59576e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2435 | 7.2435 | 7.2435 | 0.0 | 82.96 Neigh | 0.63954 | 0.63954 | 0.63954 | 0.0 | 7.32 Comm | 0.22041 | 0.22041 | 0.22041 | 0.0 | 2.52 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.01 Other | | 0.6261 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27866 ave 27866 max 27866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27866 Ave neighs/atom = 240.224 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563947 -233.39972 -233.39972 -71.002088 135.06658 -62.154131 -285.91872 -233.39972 0 1564000 -233.40186 -233.40186 0.6953244 -0.36323294 0.13667564 2.3125305 -233.40186 0 1564100 -233.40194 -233.40194 0.3081218 0.38997228 0.38846914 0.14592398 -233.40194 0 1564200 -233.40195 -233.40195 0.032768567 0.13808874 0.065517427 -0.10530046 -233.40195 0 1564292 -233.40195 -233.40195 0.0025878955 0.001668734 0.002955065 0.0031398874 -233.40195 0 Loop time of 5.51481 on 1 procs for 345 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 = -233.399719672 -233.401946992 -233.401946992 Force two-norm initial, final = 0.719075 1.59502e-05 Force max component initial, final = 0.624752 6.86151e-06 Final line search alpha, max atom move = 1 6.86151e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3934 | 4.3934 | 4.3934 | 0.0 | 79.67 Neigh | 0.53017 | 0.53017 | 0.53017 | 0.0 | 9.61 Comm | 0.12768 | 0.12768 | 0.12768 | 0.0 | 2.32 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.01 Other | | 0.4627 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27874 ave 27874 max 27874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27874 Ave neighs/atom = 240.293 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564292 -233.47552 -233.47552 -78.459114 143.41122 -67.462978 -311.32558 -233.47552 0 1564300 -233.47728 -233.47728 -31.681315 -28.983278 -25.644306 -40.41636 -233.47728 0 1564400 -233.47813 -233.47813 0.39057784 -1.3036446 0.29154077 2.1838373 -233.47813 0 1564500 -233.47815 -233.47815 -0.440348 0.60019912 1.0961264 -3.0173695 -233.47815 0 1564600 -233.47815 -233.47815 0.0071906873 -0.095256529 0.28341852 -0.16658993 -233.47815 0 1564700 -233.47815 -233.47815 -0.050456024 -0.057510812 0.033917192 -0.12777445 -233.47815 0 1564800 -233.47815 -233.47815 -0.00081593476 0.0010945836 -0.00075296233 -0.0027894255 -233.47815 0 1564900 -233.47815 -233.47815 -0.00017249207 -0.00016408817 -0.00025875759 -9.4630454e-05 -233.47815 0 1565000 -233.47815 -233.47815 2.6291749e-06 -3.1271757e-05 -2.8618499e-05 6.7777781e-05 -233.47815 0 1565099 -233.47815 -233.47815 -4.885217e-09 -5.0039212e-09 2.3110583e-08 -3.2762312e-08 -233.47815 0 Loop time of 11.9479 on 1 procs for 807 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 = -233.475524614 -233.478152104 -233.478152104 Force two-norm initial, final = 0.77916 8.88291e-11 Force max component initial, final = 0.680125 7.15809e-11 Final line search alpha, max atom move = 1 7.15809e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.531 | 10.531 | 10.531 | 0.0 | 88.14 Neigh | 0.38811 | 0.38811 | 0.38811 | 0.0 | 3.25 Comm | 0.24743 | 0.24743 | 0.24743 | 0.0 | 2.07 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.001698 | 0.001698 | 0.001698 | 0.0 | 0.01 Other | | 0.7795 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27699 ave 27699 max 27699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27699 Ave neighs/atom = 238.784 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565099 -233.55182 -233.55182 -75.185219 149.9962 -72.366707 -303.18515 -233.55182 0 1565100 -233.552 -233.552 51.002838 85.427737 23.149926 44.43085 -233.552 0 1565200 -233.5544 -233.5544 1.3942142 8.6706059 -0.0040263854 -4.483937 -233.5544 0 1565300 -233.55442 -233.55442 1.5810894 2.1781612 0.91009573 1.6550113 -233.55442 0 1565400 -233.55442 -233.55442 -0.17120951 0.15196185 0.10672627 -0.77231666 -233.55442 0 1565500 -233.55442 -233.55442 0.034575386 -0.16714265 0.32300481 -0.052136 -233.55442 0 1565600 -233.55442 -233.55442 -0.00054327636 -0.00058935865 0.0038241236 -0.004864594 -233.55442 0 1565700 -233.55442 -233.55442 -0.00020207992 -0.0005353765 -0.00013522969 6.4366436e-05 -233.55442 0 1565800 -233.55442 -233.55442 -1.0144106e-05 -1.5125263e-05 -2.5341358e-06 -1.277292e-05 -233.55442 0 Loop time of 10.7262 on 1 procs for 701 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.55181565 -233.554424172 -233.554424172 Force two-norm initial, final = 0.771572 4.39093e-08 Force max component initial, final = 0.662193 3.30196e-08 Final line search alpha, max atom move = 1 3.30196e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0836 | 9.0836 | 9.0836 | 0.0 | 84.69 Neigh | 0.75468 | 0.75468 | 0.75468 | 0.0 | 7.04 Comm | 0.20847 | 0.20847 | 0.20847 | 0.0 | 1.94 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0015042 | 0.0015042 | 0.0015042 | 0.0 | 0.01 Other | | 0.6776 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 122 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 : 1565800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565800 -233.62152 -233.62152 -65.135159 147.00261 -74.327912 -268.08017 -233.62152 0 1565900 -233.62366 -233.62366 2.2009913 3.7314875 -0.095358354 2.9668447 -233.62366 0 1566000 -233.62369 -233.62369 -0.26472121 -1.0633946 -0.73963267 1.0088636 -233.62369 0 1566100 -233.62369 -233.62369 0.27073936 0.08340354 0.44256312 0.28625143 -233.62369 0 1566200 -233.62369 -233.62369 -0.040193427 -0.15081891 0.19645404 -0.16621541 -233.62369 0 1566300 -233.62369 -233.62369 -0.0097137839 -0.001135778 -0.0085660361 -0.019439538 -233.62369 0 1566400 -233.62369 -233.62369 -0.0021812446 0.0021464991 -0.012045996 0.0033557629 -233.62369 0 1566484 -233.62369 -233.62369 -0.0012202006 -0.00022130982 -0.0081779332 0.0047386411 -233.62369 0 Loop time of 10.2973 on 1 procs for 684 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.621520929 -233.623689675 -233.623689675 Force two-norm initial, final = 0.701661 2.09553e-05 Force max component initial, final = 0.585395 1.78573e-05 Final line search alpha, max atom move = 1 1.78573e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9491 | 8.9491 | 8.9491 | 0.0 | 86.91 Neigh | 0.52416 | 0.52416 | 0.52416 | 0.0 | 5.09 Comm | 0.23696 | 0.23696 | 0.23696 | 0.0 | 2.30 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0014255 | 0.0014255 | 0.0014255 | 0.0 | 0.01 Other | | 0.5854 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566484 -233.67671 -233.67671 -50.349311 130.37583 -72.172026 -209.25173 -233.67671 0 1566500 -233.67786 -233.67786 10.370845 15.911498 -12.562436 27.763473 -233.67786 0 1566600 -233.67807 -233.67807 6.0357863 6.9565936 5.4899069 5.6608582 -233.67807 0 1566700 -233.67807 -233.67807 -0.14153821 -0.66489276 -0.41031692 0.65059505 -233.67807 0 1566800 -233.67807 -233.67807 0.51442943 0.95516211 0.50588203 0.082244134 -233.67807 0 1566900 -233.67807 -233.67807 -0.026339635 -0.024840913 -0.039675674 -0.014502318 -233.67807 0 1566953 -233.67807 -233.67807 7.6090653e-06 0.0012474553 -0.0020406459 0.00081601785 -233.67807 0 Loop time of 7.06317 on 1 procs for 469 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 = -233.676713648 -233.678072682 -233.678072682 Force two-norm initial, final = 0.572093 6.38367e-06 Force max component initial, final = 0.45685 4.45533e-06 Final line search alpha, max atom move = 1 4.45533e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0782 | 6.0782 | 6.0782 | 0.0 | 86.06 Neigh | 0.41095 | 0.41095 | 0.41095 | 0.0 | 5.82 Comm | 0.17485 | 0.17485 | 0.17485 | 0.0 | 2.48 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.0011945 | 0.0011945 | 0.0011945 | 0.0 | 0.02 Other | | 0.3978 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27679 ave 27679 max 27679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27679 Ave neighs/atom = 238.612 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 : 1566953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566953 -233.70929 -233.70929 -29.857834 100.39365 -65.325905 -124.64124 -233.70929 0 1567000 -233.70979 -233.70979 1.424495 2.2268068 3.5540685 -1.5073903 -233.70979 0 1567100 -233.70981 -233.70981 0.052863843 0.39037823 -0.062938372 -0.16884833 -233.70981 0 1567200 -233.70981 -233.70981 -0.264313 -0.24063221 -0.44440386 -0.10790293 -233.70981 0 1567300 -233.70981 -233.70981 -0.053624729 -0.061611932 -0.092360342 -0.0069019125 -233.70981 0 1567400 -233.70981 -233.70981 -0.011965432 -0.011660354 -0.01268735 -0.011548591 -233.70981 0 1567500 -233.70981 -233.70981 -0.00034075291 -0.00079395937 -0.00042013456 0.00019183522 -233.70981 0 1567600 -233.70981 -233.70981 -9.4984184e-05 -0.00029276265 -1.0333231e-05 1.8143332e-05 -233.70981 0 1567700 -233.70981 -233.70981 -9.5206213e-08 2.0673269e-08 1.1237958e-07 -4.1867149e-07 -233.70981 0 1567758 -233.70981 -233.70981 -1.621746e-09 -2.3391645e-09 -3.2757725e-10 -2.1984963e-09 -233.70981 0 Loop time of 11.7984 on 1 procs for 805 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 = -233.709294738 -233.709808902 -233.709808902 Force two-norm initial, final = 0.383505 9.52341e-12 Force max component initial, final = 0.272087 5.10487e-12 Final line search alpha, max atom move = 1 5.10487e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.406 | 10.406 | 10.406 | 0.0 | 88.20 Neigh | 0.33427 | 0.33427 | 0.33427 | 0.0 | 2.83 Comm | 0.27868 | 0.27868 | 0.27868 | 0.0 | 2.36 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.001704 | 0.001704 | 0.001704 | 0.0 | 0.01 Other | | 0.7771 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27703 ave 27703 max 27703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27703 Ave neighs/atom = 238.819 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 : 1567758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567758 -233.71308 -233.71308 -0.20869756 62.748355 -53.940305 -9.4341429 -233.71308 0 1567800 -233.71313 -233.71313 -0.12412137 -0.004965029 0.033918717 -0.40131779 -233.71313 0 1567900 -233.71313 -233.71313 -0.020804846 -0.072735494 -0.0056155955 0.015936552 -233.71313 0 1568000 -233.71313 -233.71313 0.12511655 0.020010193 0.2432266 0.11211285 -233.71313 0 1568100 -233.71313 -233.71313 -0.00025583784 9.2036042e-05 6.3635593e-05 -0.00092318514 -233.71313 0 1568200 -233.71313 -233.71313 -1.137797e-07 6.1729865e-08 -2.8311146e-07 -1.1995751e-07 -233.71313 0 1568300 -233.71313 -233.71313 -4.7948178e-08 2.9700664e-08 -1.2155499e-07 -5.1990212e-08 -233.71313 0 1568341 -233.71313 -233.71313 -1.4150488e-09 -9.064711e-10 -1.882486e-09 -1.4561894e-09 -233.71313 0 Loop time of 8.34914 on 1 procs for 583 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 = -233.713084439 -233.713132371 -233.713132371 Force two-norm initial, final = 0.182802 7.07483e-12 Force max component initial, final = 0.136966 4.10947e-12 Final line search alpha, max atom move = 1 4.10947e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.499 | 7.499 | 7.499 | 0.0 | 89.82 Neigh | 0.051136 | 0.051136 | 0.051136 | 0.0 | 0.61 Comm | 0.28321 | 0.28321 | 0.28321 | 0.0 | 3.39 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.01 Other | | 0.5144 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27705 ave 27705 max 27705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27705 Ave neighs/atom = 238.836 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 : 1568341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568341 -233.68538 -233.68538 26.282118 13.513359 -41.462807 106.7958 -233.68538 0 1568400 -233.68572 -233.68572 -0.65643409 0.36260837 -0.58466422 -1.7472464 -233.68572 0 1568500 -233.68573 -233.68573 0.10100269 0.41847044 0.22243722 -0.3378996 -233.68573 0 1568600 -233.68573 -233.68573 0.053763695 -0.5292934 0.26980444 0.42078004 -233.68573 0 1568700 -233.68573 -233.68573 0.2038594 -0.32368923 0.89416319 0.041104256 -233.68573 0 1568800 -233.68574 -233.68574 0.18637605 0.07223251 0.51112788 -0.024232244 -233.68574 0 1568900 -233.68574 -233.68574 0.1051512 -0.061663998 0.3379695 0.039148099 -233.68574 0 1569000 -233.68574 -233.68574 0.034828147 0.0023687569 0.0092745228 0.092841162 -233.68574 0 1569100 -233.68574 -233.68574 -0.0039283811 0.12746454 -0.035516828 -0.10373285 -233.68574 0 1569200 -233.68574 -233.68574 -0.00018545236 -0.0005487574 2.6363668e-05 -3.396334e-05 -233.68574 0 1569300 -233.68574 -233.68574 -1.0316529e-05 -5.0624021e-05 1.7693097e-05 1.9813381e-06 -233.68574 0 1569400 -233.68574 -233.68574 3.0420944e-10 2.6591656e-08 -3.0185318e-08 4.5062902e-09 -233.68574 0 1569458 -233.68574 -233.68574 -3.7481313e-09 -4.6186819e-09 -3.3063499e-09 -3.319362e-09 -233.68574 0 Loop time of 16.0867 on 1 procs for 1117 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 = -233.685379695 -233.685735235 -233.685735235 Force two-norm initial, final = 0.258839 2.08069e-11 Force max component initial, final = 0.233112 1.00822e-11 Final line search alpha, max atom move = 1 1.00822e-11 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.475 | 14.475 | 14.475 | 0.0 | 89.98 Neigh | 0.146 | 0.146 | 0.146 | 0.0 | 0.91 Comm | 0.36791 | 0.36791 | 0.36791 | 0.0 | 2.29 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.00 Modify | 0.022694 | 0.022694 | 0.022694 | 0.0 | 0.14 Other | | 1.075 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27700 ave 27700 max 27700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27700 Ave neighs/atom = 238.793 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 : 1569458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569458 -233.62825 -233.62825 51.515388 -34.185849 -30.523479 219.25549 -233.62825 0 1569500 -233.62958 -233.62958 -2.3238862 -8.1274533 2.9405877 -1.7847932 -233.62958 0 1569600 -233.62966 -233.62966 3.4760064 -0.42952482 9.1156753 1.7418686 -233.62966 0 1569700 -233.62966 -233.62966 0.0045367093 -0.030086572 0.3280485 -0.2843518 -233.62966 0 1569800 -233.62966 -233.62966 0.025861801 0.023524051 0.025142878 0.028918474 -233.62966 0 1569900 -233.62966 -233.62966 -0.015073423 -0.01236596 -0.023296547 -0.0095577626 -233.62966 0 1570000 -233.62966 -233.62966 -0.0061903124 -0.011636792 -0.014795826 0.0078616805 -233.62966 0 1570100 -233.62966 -233.62966 -0.0044143295 -0.03282804 0.0086069414 0.01097811 -233.62966 0 1570200 -233.62966 -233.62966 0.0010139758 0.00043008397 0.0042877269 -0.0016758837 -233.62966 0 1570300 -233.62966 -233.62966 -0.00017602597 0.0002814357 -0.00036313833 -0.00044637528 -233.62966 0 1570364 -233.62966 -233.62966 -0.0049243368 -0.0097039048 -0.0011331359 -0.0039359695 -233.62966 0 Loop time of 13.4293 on 1 procs for 906 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 = -233.628253856 -233.6296608 -233.6296608 Force two-norm initial, final = 0.503617 2.33745e-05 Force max component initial, final = 0.478618 2.1188e-05 Final line search alpha, max atom move = 1 2.1188e-05 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.793 | 11.793 | 11.793 | 0.0 | 87.81 Neigh | 0.52301 | 0.52301 | 0.52301 | 0.0 | 3.89 Comm | 0.2763 | 0.2763 | 0.2763 | 0.0 | 2.06 Output | 0.020861 | 0.020861 | 0.020861 | 0.0 | 0.16 Modify | 0.0019095 | 0.0019095 | 0.0019095 | 0.0 | 0.01 Other | | 0.8147 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27688 ave 27688 max 27688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27688 Ave neighs/atom = 238.69 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570364 -233.54789 -233.54789 74.190255 -78.44844 -17.344376 318.36358 -233.54789 0 1570400 -233.55049 -233.55049 13.662317 12.346466 20.289276 8.3512074 -233.55049 0 1570500 -233.55067 -233.55067 -8.0744241 -15.896555 -8.3148319 -0.011885587 -233.55067 0 1570600 -233.5507 -233.5507 0.23376514 -0.48229443 0.6846557 0.49893415 -233.5507 0 1570700 -233.5507 -233.5507 0.085893676 0.092340207 -0.030684069 0.19602489 -233.5507 0 1570800 -233.55071 -233.55071 0.040894956 0.14958976 0.047540882 -0.074445768 -233.55071 0 1570900 -233.55071 -233.55071 0.029018394 -0.0055719262 0.09518265 -0.0025555409 -233.55071 0 1571000 -233.55071 -233.55071 0.012270173 -0.016171403 0.057921084 -0.004939163 -233.55071 0 1571100 -233.55071 -233.55071 0.0017644117 0.0013739107 0.0014505803 0.002468744 -233.55071 0 1571200 -233.55071 -233.55071 -8.177664e-06 -1.1755763e-05 -6.3433188e-06 -6.4339106e-06 -233.55071 0 1571300 -233.55071 -233.55071 -5.3468509e-09 -2.0984246e-08 -9.9416605e-09 1.4885354e-08 -233.55071 0 1571355 -233.55071 -233.55071 6.843926e-10 9.0313154e-09 1.7268423e-09 -8.7049799e-09 -233.55071 0 Loop time of 15.0712 on 1 procs for 991 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 = -233.547889453 -233.550705081 -233.550705081 Force two-norm initial, final = 0.737191 2.77399e-11 Force max component initial, final = 0.695063 1.97249e-11 Final line search alpha, max atom move = 1 1.97249e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.717 | 12.717 | 12.717 | 0.0 | 84.38 Neigh | 0.97737 | 0.97737 | 0.97737 | 0.0 | 6.49 Comm | 0.4317 | 0.4317 | 0.4317 | 0.0 | 2.86 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.0020471 | 0.0020471 | 0.0020471 | 0.0 | 0.01 Other | | 0.9426 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 160 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571355 -233.45233 -233.45233 95.806661 -110.02127 -0.37443765 397.8157 -233.45233 0 1571400 -233.45626 -233.45626 -12.544875 15.461097 -32.841894 -20.253829 -233.45626 0 1571500 -233.45644 -233.45644 -0.48579165 -0.9233139 -0.21041124 -0.3236498 -233.45644 0 1571600 -233.45645 -233.45645 -0.10571995 -0.043612981 -0.29965106 0.026104179 -233.45645 0 1571700 -233.45645 -233.45645 0.029140699 0.0084323278 0.071228703 0.0077610674 -233.45645 0 1571800 -233.45645 -233.45645 0.0060868205 0.016556211 0.048987997 -0.047283747 -233.45645 0 1571900 -233.45645 -233.45645 -0.018115592 -0.0028992257 -0.0089299405 -0.042517609 -233.45645 0 1572000 -233.45645 -233.45645 6.3225731e-05 -0.00039658171 -0.00074054406 0.001326803 -233.45645 0 1572100 -233.45645 -233.45645 -2.9098553e-05 7.7463427e-05 -0.00015363069 -1.11284e-05 -233.45645 0 1572200 -233.45645 -233.45645 -2.6262009e-08 -1.3128515e-08 -5.9865003e-09 -5.9671011e-08 -233.45645 0 1572300 -233.45645 -233.45645 -6.140689e-09 -6.970569e-09 -7.2661039e-09 -4.1853942e-09 -233.45645 0 1572397 -233.45645 -233.45645 -1.1264989e-09 -1.7618901e-09 -8.7221557e-10 -7.4539113e-10 -233.45645 0 Loop time of 15.3989 on 1 procs for 1042 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 = -233.452330968 -233.456451396 -233.456451396 Force two-norm initial, final = 0.925103 4.71826e-12 Force max component initial, final = 0.868697 3.84924e-12 Final line search alpha, max atom move = 1 3.84924e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.316 | 13.316 | 13.316 | 0.0 | 86.48 Neigh | 0.60277 | 0.60277 | 0.60277 | 0.0 | 3.91 Comm | 0.42288 | 0.42288 | 0.42288 | 0.0 | 2.75 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.002152 | 0.002152 | 0.002152 | 0.0 | 0.01 Other | | 1.054 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 Neighbor list builds = 105 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 : 1572397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572397 -233.3502 -233.3502 108.1701 -124.81111 9.439822 439.88158 -233.3502 0 1572400 -233.351 -233.351 40.325547 56.231908 -293.9296 358.67433 -233.351 0 1572500 -233.35502 -233.35502 -0.44230968 -3.3521757 -5.1969929 7.2222396 -233.35502 0 1572600 -233.35508 -233.35508 0.65574716 1.3589658 1.2079589 -0.59968327 -233.35508 0 1572700 -233.35509 -233.35509 -0.171213 -0.30964161 0.62966007 -0.83365748 -233.35509 0 1572800 -233.35509 -233.35509 -0.27992873 -0.18335937 -0.44528719 -0.21113964 -233.35509 0 1572900 -233.35509 -233.35509 -0.015295748 -0.0018316831 -0.042839379 -0.0012161811 -233.35509 0 1573000 -233.35509 -233.35509 -0.036161598 -0.072211969 0.012960021 -0.049232845 -233.35509 0 1573100 -233.35509 -233.35509 -0.0032289351 -0.0029570562 -0.0073014437 0.00057169453 -233.35509 0 1573200 -233.35509 -233.35509 -9.1948443e-07 -7.1339404e-07 -2.0964609e-06 5.140166e-08 -233.35509 0 1573300 -233.35509 -233.35509 1.1748159e-08 -7.6709786e-07 7.7502205e-07 2.7320285e-08 -233.35509 0 1573400 -233.35509 -233.35509 4.0892204e-10 1.006935e-09 -3.7210687e-10 5.9193795e-10 -233.35509 0 1573430 -233.35509 -233.35509 -2.1694797e-10 -1.3814036e-09 -2.0049261e-09 2.7354857e-09 -233.35509 0 Loop time of 15.7592 on 1 procs for 1033 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 = -233.350199694 -233.355087519 -233.355087519 Force two-norm initial, final = 1.02439 8.14101e-12 Force max component initial, final = 0.960802 5.97405e-12 Final line search alpha, max atom move = 1 5.97405e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.948 | 12.948 | 12.948 | 0.0 | 82.16 Neigh | 0.9651 | 0.9651 | 0.9651 | 0.0 | 6.12 Comm | 0.60857 | 0.60857 | 0.60857 | 0.0 | 3.86 Output | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.00 Modify | 0.0022371 | 0.0022371 | 0.0022371 | 0.0 | 0.01 Other | | 1.235 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 186 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573430 -233.24888 -233.24888 107.51444 -139.10682 16.796329 444.85382 -233.24888 0 1573500 -233.25364 -233.25364 11.089043 7.0843768 -11.03325 37.216004 -233.25364 0 1573600 -233.25379 -233.25379 0.85627882 -0.29614466 3.3134517 -0.44847055 -233.25379 0 1573700 -233.2538 -233.2538 0.16261309 -0.8147226 0.8874902 0.41507168 -233.2538 0 1573800 -233.2538 -233.2538 -0.038380088 -0.024842719 -0.026892459 -0.063405087 -233.2538 0 1573900 -233.2538 -233.2538 -0.016188163 0.011637444 -0.0027200863 -0.057481846 -233.2538 0 1574000 -233.2538 -233.2538 0.00046573863 0.00031635754 0.00047558607 0.00060527226 -233.2538 0 1574100 -233.2538 -233.2538 -1.3833061e-07 -1.6276259e-06 -3.4228557e-06 4.6354897e-06 -233.2538 0 1574128 -233.2538 -233.2538 -6.7755613e-06 -5.6365251e-06 -1.4750833e-05 6.0674062e-08 -233.2538 0 Loop time of 10.5901 on 1 procs for 698 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.248883615 -233.25379553 -233.25379553 Force two-norm initial, final = 1.04421 3.48414e-08 Force max component initial, final = 0.971955 3.22359e-08 Final line search alpha, max atom move = 1 3.22359e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8992 | 8.8992 | 8.8992 | 0.0 | 84.03 Neigh | 0.61628 | 0.61628 | 0.61628 | 0.0 | 5.82 Comm | 0.33701 | 0.33701 | 0.33701 | 0.0 | 3.18 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0014849 | 0.0014849 | 0.0014849 | 0.0 | 0.01 Other | | 0.7358 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574128 -233.15397 -233.15397 100.29822 -138.09372 19.869523 419.11885 -233.15397 0 1574200 -233.15818 -233.15818 20.615495 20.737373 8.9845093 32.124602 -233.15818 0 1574300 -233.1583 -233.1583 0.29379436 -0.26897279 2.3252831 -1.1749272 -233.1583 0 1574400 -233.1583 -233.1583 -0.12184874 0.77581558 -0.97606749 -0.16529431 -233.1583 0 1574500 -233.1583 -233.1583 -0.12546784 -0.20414736 -0.094646691 -0.077609472 -233.1583 0 1574600 -233.1583 -233.1583 -0.0019785921 0.00092349003 0.0048676903 -0.011726957 -233.1583 0 1574700 -233.1583 -233.1583 9.2589354e-05 -8.3099366e-05 0.00025046902 0.00011039841 -233.1583 0 1574800 -233.1583 -233.1583 1.1802247e-06 -1.4064664e-06 4.5732643e-06 3.7387626e-07 -233.1583 0 1574835 -233.1583 -233.1583 -2.0597773e-06 -1.4843093e-06 -1.6805197e-06 -3.0145028e-06 -233.1583 0 Loop time of 10.7662 on 1 procs for 707 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 = -233.153969636 -233.158297367 -233.158297367 Force two-norm initial, final = 0.989185 1.03648e-08 Force max component initial, final = 0.916015 6.58769e-09 Final line search alpha, max atom move = 1 6.58769e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0977 | 9.0977 | 9.0977 | 0.0 | 84.50 Neigh | 0.66474 | 0.66474 | 0.66474 | 0.0 | 6.17 Comm | 0.28807 | 0.28807 | 0.28807 | 0.0 | 2.68 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.038155 | 0.038155 | 0.038155 | 0.0 | 0.35 Other | | 0.6773 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27646 ave 27646 max 27646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27646 Ave neighs/atom = 238.328 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574835 -233.06919 -233.06919 91.027873 -124.96718 17.937225 380.11358 -233.06919 0 1574900 -233.07261 -233.07261 -3.826414 12.79414 -26.435312 2.1619296 -233.07261 0 1575000 -233.07269 -233.07269 -0.74318682 -1.1979342 0.49021298 -1.5218393 -233.07269 0 1575100 -233.07269 -233.07269 0.51039483 1.3046089 0.001824859 0.22475068 -233.07269 0 1575200 -233.07269 -233.07269 -0.0021684357 0.22622511 -0.0021666703 -0.23056375 -233.07269 0 1575300 -233.07269 -233.07269 -0.029183419 -0.050501237 -0.064396037 0.027347018 -233.07269 0 1575400 -233.07269 -233.07269 -0.0028040674 -0.010656656 -0.0030181489 0.005262603 -233.07269 0 1575479 -233.07269 -233.07269 -0.0013985067 -0.0019527132 -0.0006587409 -0.0015840659 -233.07269 0 Loop time of 9.58485 on 1 procs for 644 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.069192268 -233.072692117 -233.072692117 Force two-norm initial, final = 0.896749 5.79045e-06 Force max component initial, final = 0.831013 4.27096e-06 Final line search alpha, max atom move = 1 4.27096e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0044 | 8.0044 | 8.0044 | 0.0 | 83.51 Neigh | 0.4199 | 0.4199 | 0.4199 | 0.0 | 4.38 Comm | 0.42715 | 0.42715 | 0.42715 | 0.0 | 4.46 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.042084 | 0.042084 | 0.042084 | 0.0 | 0.44 Other | | 0.6911 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27752 ave 27752 max 27752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27752 Ave neighs/atom = 239.241 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575479 -232.99736 -232.99736 79.080568 -109.21173 18.07004 328.3834 -232.99736 0 1575500 -232.99967 -232.99967 2.6676852 3.5133429 3.1067648 1.3829479 -232.99967 0 1575600 -232.99991 -232.99991 1.0891515 2.3206338 -1.8910734 2.837894 -232.99991 0 1575700 -232.99992 -232.99992 2.2404346 0.89921017 2.7562266 3.0658672 -232.99992 0 1575800 -232.99992 -232.99992 -0.21082414 -0.22403364 -0.32975219 -0.078686593 -232.99992 0 1575900 -232.99992 -232.99992 0.077391845 0.19928113 -0.13216599 0.16506039 -232.99992 0 1576000 -232.99992 -232.99992 0.00046500303 -0.00027569803 0.00078961094 0.00088109616 -232.99992 0 1576100 -232.99992 -232.99992 0.0020207931 0.0015389609 0.002767201 0.0017562175 -232.99992 0 1576200 -232.99992 -232.99992 6.558985e-07 -2.7986632e-07 1.2341694e-06 1.0133925e-06 -232.99992 0 1576239 -232.99992 -232.99992 -3.2810119e-09 -1.7789259e-07 -2.8912685e-07 4.5717641e-07 -232.99992 0 Loop time of 11.3136 on 1 procs for 760 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 = -232.997364286 -232.999923906 -232.999923906 Force two-norm initial, final = 0.775476 3.09599e-09 Force max component initial, final = 0.718116 9.99696e-10 Final line search alpha, max atom move = 1 9.99696e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8017 | 9.8017 | 9.8017 | 0.0 | 86.64 Neigh | 0.57604 | 0.57604 | 0.57604 | 0.0 | 5.09 Comm | 0.32357 | 0.32357 | 0.32357 | 0.0 | 2.86 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.01 Other | | 0.6104 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27741 ave 27741 max 27741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27741 Ave neighs/atom = 239.147 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 : 1576239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576239 -232.94041 -232.94041 65.396556 -84.600583 14.931643 265.85861 -232.94041 0 1576300 -232.94201 -232.94201 1.4644672 1.5024843 6.4886605 -3.5977431 -232.94201 0 1576400 -232.94206 -232.94206 -0.067526706 -0.11079511 -0.14633819 0.054553183 -232.94206 0 1576500 -232.94206 -232.94206 0.16972929 0.032326915 0.58304974 -0.1061888 -232.94206 0 1576600 -232.94206 -232.94206 0.075134869 0.052239996 0.31010131 -0.1369367 -232.94206 0 1576700 -232.94206 -232.94206 -0.061323369 -0.051630732 -0.089448913 -0.042890463 -232.94206 0 1576800 -232.94206 -232.94206 -0.0026238365 -0.0060611144 0.0073836878 -0.0091940828 -232.94206 0 1576900 -232.94206 -232.94206 -0.0004102388 0.0012780997 -0.0010620638 -0.0014467522 -232.94206 0 1577000 -232.94206 -232.94206 -2.4904041e-06 -0.0001362814 0.00012688068 1.9295047e-06 -232.94206 0 1577100 -232.94206 -232.94206 -3.7169661e-08 5.8214349e-08 -9.6745456e-08 -7.2977874e-08 -232.94206 0 1577200 -232.94206 -232.94206 -4.4724538e-09 -4.8430589e-09 -7.7461452e-09 -8.2815718e-10 -232.94206 0 1577252 -232.94206 -232.94206 -1.1236654e-10 9.6784424e-10 -9.4687173e-10 -3.5807212e-10 -232.94206 0 Loop time of 15.1506 on 1 procs for 1013 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 = -232.940410438 -232.94205988 -232.94205988 Force two-norm initial, final = 0.625006 4.29769e-12 Force max component initial, final = 0.581525 2.11765e-12 Final line search alpha, max atom move = 1 2.11765e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.769 | 12.769 | 12.769 | 0.0 | 84.28 Neigh | 0.72851 | 0.72851 | 0.72851 | 0.0 | 4.81 Comm | 0.44204 | 0.44204 | 0.44204 | 0.0 | 2.92 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.0021374 | 0.0021374 | 0.0021374 | 0.0 | 0.01 Other | | 1.209 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27738 ave 27738 max 27738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27738 Ave neighs/atom = 239.121 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577252 -232.89936 -232.89936 47.755403 -62.111436 12.553815 192.82383 -232.89936 0 1577300 -232.90019 -232.90019 -0.064374987 -1.3263126 4.5812523 -3.4480647 -232.90019 0 1577400 -232.90023 -232.90023 -1.1286603 0.41051741 0.50610974 -4.3026081 -232.90023 0 1577500 -232.90023 -232.90023 0.35115541 0.30267868 0.32834474 0.42244282 -232.90023 0 1577600 -232.90023 -232.90023 0.22753126 0.40336668 -0.04811794 0.32734505 -232.90023 0 1577700 -232.90024 -232.90024 0.0087103329 0.012417575 0.01912809 -0.005414666 -232.90024 0 1577800 -232.90024 -232.90024 -0.0043364147 -0.046060102 0.052251776 -0.019200918 -232.90024 0 1577852 -232.90024 -232.90024 0.0037496711 0.028500792 -0.032068896 0.014817118 -232.90024 0 Loop time of 8.89515 on 1 procs for 600 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 = -232.899363463 -232.900235141 -232.900235141 Force two-norm initial, final = 0.454014 0.000100914 Force max component initial, final = 0.421858 7.01676e-05 Final line search alpha, max atom move = 1 7.01676e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5198 | 7.5198 | 7.5198 | 0.0 | 84.54 Neigh | 0.41275 | 0.41275 | 0.41275 | 0.0 | 4.64 Comm | 0.28857 | 0.28857 | 0.28857 | 0.0 | 3.24 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.03856 | 0.03856 | 0.03856 | 0.0 | 0.43 Other | | 0.6352 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27740 ave 27740 max 27740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27740 Ave neighs/atom = 239.138 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 : 1577852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577852 -232.87492 -232.87492 28.305961 -39.338482 7.9828118 116.27355 -232.87492 0 1577900 -232.87523 -232.87523 -0.0070039082 -0.42459924 -0.14999539 0.5535829 -232.87523 0 1578000 -232.87524 -232.87524 0.011633088 0.15150887 -0.010265476 -0.10634413 -232.87524 0 1578100 -232.87524 -232.87524 0.12396559 -0.015299334 0.14499047 0.24220564 -232.87524 0 1578200 -232.87524 -232.87524 -0.037926325 -0.021724944 -0.059956974 -0.032097059 -232.87524 0 1578300 -232.87524 -232.87524 -0.00062408623 -0.00057085139 -0.00052841156 -0.00077299573 -232.87524 0 1578400 -232.87524 -232.87524 -1.9507849e-08 -4.3026509e-07 6.4064779e-08 3.0767676e-07 -232.87524 0 1578500 -232.87524 -232.87524 1.6605513e-08 2.1146667e-08 1.6985086e-08 1.1684786e-08 -232.87524 0 1578552 -232.87524 -232.87524 2.7431304e-09 5.2688538e-09 1.8227384e-09 1.137799e-09 -232.87524 0 Loop time of 10.1966 on 1 procs for 700 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 = -232.8749202 -232.875239479 -232.875239479 Force two-norm initial, final = 0.275073 1.27264e-11 Force max component initial, final = 0.25442 1.15304e-11 Final line search alpha, max atom move = 1 1.15304e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1191 | 9.1191 | 9.1191 | 0.0 | 89.43 Neigh | 0.19746 | 0.19746 | 0.19746 | 0.0 | 1.94 Comm | 0.21077 | 0.21077 | 0.21077 | 0.0 | 2.07 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.022072 | 0.022072 | 0.022072 | 0.0 | 0.22 Other | | 0.6469 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27720 ave 27720 max 27720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27720 Ave neighs/atom = 238.966 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 : 1578552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578552 -232.86729 -232.86729 12.160774 -7.7977573 2.5227175 41.757361 -232.86729 0 1578600 -232.86733 -232.86733 -0.074103749 -0.23030557 0.12935304 -0.12135872 -232.86733 0 1578700 -232.86733 -232.86733 -0.55862846 -0.99152348 -0.33957197 -0.34478994 -232.86733 0 1578800 -232.86733 -232.86733 -0.18988135 -0.042846025 -0.35366025 -0.17313777 -232.86733 0 1578900 -232.86733 -232.86733 0.37194324 0.15500284 0.34959831 0.61122855 -232.86733 0 1578972 -232.86733 -232.86733 -0.018970831 -0.036435653 -0.017113302 -0.0033635377 -232.86733 0 Loop time of 6.03984 on 1 procs for 420 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 = -232.867288973 -232.867332499 -232.867332499 Force two-norm initial, final = 0.0953882 9.64029e-05 Force max component initial, final = 0.0913782 7.97362e-05 Final line search alpha, max atom move = 1 7.97362e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4291 | 5.4291 | 5.4291 | 0.0 | 89.89 Neigh | 0.090494 | 0.090494 | 0.090494 | 0.0 | 1.50 Comm | 0.14294 | 0.14294 | 0.14294 | 0.0 | 2.37 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.017204 | 0.017204 | 0.017204 | 0.0 | 0.28 Other | | 0.3599 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27731 ave 27731 max 27731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27731 Ave neighs/atom = 239.06 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 : 1578972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578972 -232.87658 -232.87658 -7.3839488 15.415231 -1.6211951 -35.945882 -232.87658 0 1579000 -232.87663 -232.87663 -0.38487415 -0.1320245 -0.77199018 -0.25060775 -232.87663 0 1579100 -232.87664 -232.87664 -0.069622299 1.1971445 -0.31982119 -1.0861903 -232.87664 0 1579200 -232.87664 -232.87664 -0.36716495 -0.40415465 -0.29542872 -0.40191147 -232.87664 0 1579300 -232.87664 -232.87664 0.00042196338 0.0052006635 -0.0058638964 0.001929123 -232.87664 0 1579400 -232.87664 -232.87664 -2.974413e-06 -2.5174027e-06 -2.5808405e-06 -3.8249959e-06 -232.87664 0 1579500 -232.87664 -232.87664 1.7751748e-09 -8.5192363e-09 8.5608517e-09 5.283909e-09 -232.87664 0 1579542 -232.87664 -232.87664 1.6153804e-08 5.7190571e-09 2.7680429e-08 1.5061925e-08 -232.87664 0 Loop time of 8.12598 on 1 procs for 570 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 = -232.87658459 -232.876636748 -232.876636748 Force two-norm initial, final = 0.088713 7.04365e-11 Force max component initial, final = 0.0786638 6.05747e-11 Final line search alpha, max atom move = 1 6.05747e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2907 | 7.2907 | 7.2907 | 0.0 | 89.72 Neigh | 0.092676 | 0.092676 | 0.092676 | 0.0 | 1.14 Comm | 0.17476 | 0.17476 | 0.17476 | 0.0 | 2.15 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.01 Other | | 0.5665 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27747 ave 27747 max 27747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27747 Ave neighs/atom = 239.198 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 : 1579542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579542 -232.90284 -232.90284 -31.010848 40.017733 -8.8630003 -124.18728 -232.90284 0 1579600 -232.90319 -232.90319 -1.4070613 0.26519121 -2.6949497 -1.7914256 -232.90319 0 1579700 -232.90321 -232.90321 0.18491358 0.022309071 0.2304234 0.30200827 -232.90321 0 1579800 -232.90321 -232.90321 -0.11783505 -0.088831078 0.29413514 -0.5588092 -232.90321 0 1579900 -232.90321 -232.90321 -0.022341555 -0.049125378 -0.027257277 0.0093579902 -232.90321 0 1580000 -232.90321 -232.90321 0.00067392416 0.00044178905 0.00043286351 0.0011471199 -232.90321 0 1580100 -232.90321 -232.90321 2.574354e-05 -6.9075779e-06 2.2659477e-05 6.147872e-05 -232.90321 0 1580200 -232.90321 -232.90321 4.462834e-06 -9.9244561e-06 6.1372423e-06 1.7175716e-05 -232.90321 0 1580300 -232.90321 -232.90321 -1.4333285e-06 7.3229039e-06 -1.0473408e-05 -1.1494813e-06 -232.90321 0 1580326 -232.90321 -232.90321 -1.7341658e-09 -2.6379619e-09 -8.4500109e-11 -2.4800353e-09 -232.90321 0 Loop time of 11.3686 on 1 procs for 784 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 = -232.90283974 -232.903206776 -232.903206776 Force two-norm initial, final = 0.292219 1.74346e-11 Force max component initial, final = 0.271764 5.7719e-12 Final line search alpha, max atom move = 1 5.7719e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7844 | 9.7844 | 9.7844 | 0.0 | 86.07 Neigh | 0.37238 | 0.37238 | 0.37238 | 0.0 | 3.28 Comm | 0.22479 | 0.22479 | 0.22479 | 0.0 | 1.98 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.022691 | 0.022691 | 0.022691 | 0.0 | 0.20 Other | | 0.964 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27765 ave 27765 max 27765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27765 Ave neighs/atom = 239.353 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 : 1580326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580326 -232.94569 -232.94569 -49.487127 61.088977 -11.501032 -198.04933 -232.94569 0 1580400 -232.94659 -232.94659 -16.746817 -15.304689 -20.948384 -13.987379 -232.94659 0 1580500 -232.94662 -232.94662 -0.35537362 -0.42640431 -2.3654694 1.7257528 -232.94662 0 1580600 -232.94662 -232.94662 -0.8208304 -0.85751758 -0.67509472 -0.9298789 -232.94662 0 1580700 -232.94662 -232.94662 -0.097078156 0.089044163 0.45423466 -0.83451329 -232.94662 0 1580800 -232.94662 -232.94662 0.023483992 0.012436654 0.033557435 0.024457887 -232.94662 0 1580900 -232.94662 -232.94662 0.004084707 0.0037184427 0.00073132245 0.0078043557 -232.94662 0 1581000 -232.94662 -232.94662 0.00014208834 0.0016121338 0.00013114958 -0.0013170183 -232.94662 0 1581100 -232.94662 -232.94662 1.2802506e-07 4.9365453e-07 -2.0811815e-07 9.853878e-08 -232.94662 0 1581166 -232.94662 -232.94662 -9.4206983e-08 -2.6987112e-07 -4.4650805e-07 4.3375822e-07 -232.94662 0 Loop time of 12.2671 on 1 procs for 840 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.945692346 -232.946617143 -232.946617143 Force two-norm initial, final = 0.463856 1.48746e-09 Force max component initial, final = 0.433355 9.76895e-10 Final line search alpha, max atom move = 1 9.76895e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.823 | 10.823 | 10.823 | 0.0 | 88.23 Neigh | 0.38249 | 0.38249 | 0.38249 | 0.0 | 3.12 Comm | 0.25087 | 0.25087 | 0.25087 | 0.0 | 2.05 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.0017242 | 0.0017242 | 0.0017242 | 0.0 | 0.01 Other | | 0.8089 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27796 ave 27796 max 27796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27796 Ave neighs/atom = 239.621 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 : 1581166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581166 -233.00432 -233.00432 -61.364747 86.855657 -13.80269 -257.14721 -233.00432 0 1581200 -233.0058 -233.0058 2.8794936 1.3544611 10.191358 -2.9073386 -233.0058 0 1581300 -233.00597 -233.00597 0.08595813 0.9874757 -1.2472824 0.5176811 -233.00597 0 1581400 -233.00597 -233.00597 -0.2828484 -0.33786027 -0.07261664 -0.43806829 -233.00597 0 1581500 -233.00598 -233.00598 -0.069800676 -0.23498764 -0.17442353 0.20000914 -233.00598 0 1581600 -233.00598 -233.00598 -0.011510196 -0.014079867 -0.00951932 -0.010931402 -233.00598 0 1581700 -233.00598 -233.00598 -1.7960281e-06 -1.2411037e-05 -5.7118837e-06 1.2734836e-05 -233.00598 0 1581800 -233.00598 -233.00598 -5.1237105e-08 -7.9343908e-07 -1.2006996e-06 1.8404273e-06 -233.00598 0 1581900 -233.00598 -233.00598 9.2979121e-08 8.968846e-07 2.2351539e-07 -8.4146262e-07 -233.00598 0 1581993 -233.00598 -233.00598 4.4813167e-10 7.9797398e-10 7.898645e-10 -2.4344346e-10 -233.00598 0 Loop time of 12.3015 on 1 procs for 827 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 = -233.004316062 -233.005975077 -233.005975077 Force two-norm initial, final = 0.607899 3.54022e-12 Force max component initial, final = 0.562578 1.74524e-12 Final line search alpha, max atom move = 1 1.74524e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.626 | 10.626 | 10.626 | 0.0 | 86.38 Neigh | 0.46568 | 0.46568 | 0.46568 | 0.0 | 3.79 Comm | 0.37566 | 0.37566 | 0.37566 | 0.0 | 3.05 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0017109 | 0.0017109 | 0.0017109 | 0.0 | 0.01 Other | | 0.8325 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27810 ave 27810 max 27810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27810 Ave neighs/atom = 239.741 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581993 -233.07755 -233.07755 -76.736352 105.27106 -15.548543 -319.93158 -233.07755 0 1582000 -233.07927 -233.07927 16.430643 16.743591 16.911638 15.6367 -233.07927 0 1582100 -233.08006 -233.08006 0.69772083 -3.7321912 1.5009044 4.3244493 -233.08006 0 1582200 -233.08011 -233.08011 0.15620238 0.18685883 0.074854265 0.20689404 -233.08011 0 1582300 -233.08011 -233.08011 -0.013661568 0.017744538 0.0096340571 -0.068363298 -233.08011 0 1582400 -233.08011 -233.08011 0.015590601 0.030222989 0.0035135412 0.013035274 -233.08011 0 1582500 -233.08011 -233.08011 5.605701e-05 4.4835825e-05 0.00013853701 -1.5201806e-05 -233.08011 0 1582600 -233.08011 -233.08011 8.809227e-07 3.9935638e-06 6.9260169e-06 -8.2768126e-06 -233.08011 0 1582700 -233.08011 -233.08011 2.6958016e-09 -1.854283e-08 -9.4269378e-09 3.6057172e-08 -233.08011 0 1582773 -233.08011 -233.08011 -1.6303696e-09 -4.9392552e-09 -4.7404289e-10 5.221894e-10 -233.08011 0 Loop time of 11.8224 on 1 procs for 780 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 = -233.077547219 -233.080108993 -233.080108993 Force two-norm initial, final = 0.753886 1.83293e-11 Force max component initial, final = 0.699793 1.07995e-11 Final line search alpha, max atom move = 1 1.07995e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8649 | 9.8649 | 9.8649 | 0.0 | 83.44 Neigh | 0.80058 | 0.80058 | 0.80058 | 0.0 | 6.77 Comm | 0.34723 | 0.34723 | 0.34723 | 0.0 | 2.94 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0016036 | 0.0016036 | 0.0016036 | 0.0 | 0.01 Other | | 0.8078 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27804 ave 27804 max 27804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27804 Ave neighs/atom = 239.69 Neighbor list builds = 136 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582773 -233.1635 -233.1635 -86.989185 117.50309 -16.000485 -362.47016 -233.1635 0 1582800 -233.16657 -233.16657 -79.028635 -106.31942 -36.794925 -93.971563 -233.16657 0 1582900 -233.16693 -233.16693 16.380387 9.5841698 21.847104 17.709887 -233.16693 0 1583000 -233.16693 -233.16693 0.15586277 1.5267706 -0.60879638 -0.45038592 -233.16693 0 1583100 -233.16693 -233.16693 -0.16862638 -0.049328832 -0.15913894 -0.29741135 -233.16693 0 1583200 -233.16693 -233.16693 0.073250208 0.1043339 0.056630548 0.058786175 -233.16693 0 1583300 -233.16693 -233.16693 0.0028639129 0.0021073265 0.012992301 -0.0065078886 -233.16693 0 1583400 -233.16693 -233.16693 0.0067196248 0.0080597013 0.0022726044 0.0098265685 -233.16693 0 1583500 -233.16693 -233.16693 -0.00019935736 -0.0006252443 -0.0015484355 0.0015756077 -233.16693 0 1583600 -233.16693 -233.16693 -6.1680116e-05 -7.2293982e-06 -0.00010219524 -7.5615706e-05 -233.16693 0 1583700 -233.16693 -233.16693 -1.6753914e-08 1.9819043e-08 -2.6375795e-07 1.9367717e-07 -233.16693 0 1583800 -233.16693 -233.16693 -4.5706824e-09 -5.4904275e-09 -1.48596e-09 -6.7356598e-09 -233.16693 0 1583852 -233.16693 -233.16693 -1.8403126e-08 -7.2934466e-09 -3.2616344e-08 -1.5299589e-08 -233.16693 0 Loop time of 15.7383 on 1 procs for 1079 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 = -233.163495459 -233.166933405 -233.166933405 Force two-norm initial, final = 0.853423 8.04446e-11 Force max component initial, final = 0.792642 7.13104e-11 Final line search alpha, max atom move = 1 7.13104e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.585 | 13.585 | 13.585 | 0.0 | 86.32 Neigh | 0.58431 | 0.58431 | 0.58431 | 0.0 | 3.71 Comm | 0.53871 | 0.53871 | 0.53871 | 0.0 | 3.42 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.022643 | 0.022643 | 0.022643 | 0.0 | 0.14 Other | | 1.007 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27676 ave 27676 max 27676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27676 Ave neighs/atom = 238.586 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 : 1583852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583852 -233.25915 -233.25915 -98.906279 123.25409 -19.819785 -400.15314 -233.25915 0 1583900 -233.26319 -233.26319 -3.1457838 -2.1384255 -1.1881045 -6.1108214 -233.26319 0 1584000 -233.26337 -233.26337 0.81376507 0.32156892 5.0070667 -2.8873404 -233.26337 0 1584100 -233.26338 -233.26338 -0.0012057445 0.0084712126 0.017153211 -0.029241658 -233.26338 0 1584200 -233.26338 -233.26338 0.023881631 0.026912217 0.016807097 0.027925577 -233.26338 0 1584300 -233.26338 -233.26338 0.011480084 0.023604451 0.011952001 -0.0011161994 -233.26338 0 1584400 -233.26338 -233.26338 6.4990249e-05 7.6785563e-05 0.00021002163 -9.1836449e-05 -233.26338 0 1584500 -233.26338 -233.26338 3.3474862e-07 2.2980149e-07 1.3558592e-06 -5.8141482e-07 -233.26338 0 1584600 -233.26338 -233.26338 2.840022e-08 2.0932383e-07 -6.4009387e-08 -6.0113781e-08 -233.26338 0 1584700 -233.26338 -233.26338 1.0589824e-09 -9.0314785e-10 3.3388314e-09 7.4126379e-10 -233.26338 0 1584759 -233.26338 -233.26338 1.4536538e-10 1.8964591e-10 5.5264458e-10 -3.0619434e-10 -233.26338 0 Loop time of 12.7396 on 1 procs for 907 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.25915487 -233.263376043 -233.263376043 Force two-norm initial, final = 0.937895 2.08062e-12 Force max component initial, final = 0.874801 1.20791e-12 Final line search alpha, max atom move = 1 1.20791e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.879 | 10.879 | 10.879 | 0.0 | 85.39 Neigh | 0.71522 | 0.71522 | 0.71522 | 0.0 | 5.61 Comm | 0.33547 | 0.33547 | 0.33547 | 0.0 | 2.63 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.022242 | 0.022242 | 0.022242 | 0.0 | 0.17 Other | | 0.7874 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 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 : 1584759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584759 -233.36039 -233.36039 -99.450605 126.15395 -17.248239 -407.25753 -233.36039 0 1584800 -233.36466 -233.36466 0.37969981 11.169626 3.0923755 -13.122902 -233.36466 0 1584900 -233.36497 -233.36497 -1.9054617 -1.678846 -2.4155721 -1.6219671 -233.36497 0 1585000 -233.36497 -233.36497 0.45149618 1.4895507 -0.38854272 0.25348051 -233.36497 0 1585100 -233.36498 -233.36498 0.10056442 -0.047597294 0.11268323 0.23660734 -233.36498 0 1585200 -233.36498 -233.36498 0.031608734 0.021376156 0.046249418 0.027200629 -233.36498 0 1585300 -233.36498 -233.36498 2.8665124e-05 0.00011600317 1.7386046e-06 -3.1746398e-05 -233.36498 0 1585400 -233.36498 -233.36498 1.9625129e-06 1.2722397e-05 5.8841679e-06 -1.2719027e-05 -233.36498 0 1585500 -233.36498 -233.36498 -6.8133176e-08 -2.3311399e-07 9.5176936e-08 -6.6462479e-08 -233.36498 0 1585529 -233.36498 -233.36498 1.0426558e-07 2.6007368e-07 -3.4779198e-08 8.7502245e-08 -233.36498 0 Loop time of 10.895 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 = -233.36038691 -233.36497539 -233.36497539 Force two-norm initial, final = 0.955615 6.09668e-10 Force max component initial, final = 0.89006 5.68084e-10 Final line search alpha, max atom move = 1 5.68084e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4327 | 9.4327 | 9.4327 | 0.0 | 86.58 Neigh | 0.5958 | 0.5958 | 0.5958 | 0.0 | 5.47 Comm | 0.30684 | 0.30684 | 0.30684 | 0.0 | 2.82 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.017948 | 0.017948 | 0.017948 | 0.0 | 0.16 Other | | 0.5414 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585529 -233.46143 -233.46143 -96.097107 117.41796 -6.9584737 -398.75081 -233.46143 0 1585600 -233.4658 -233.4658 3.1245811 -13.258108 26.357337 -3.7254863 -233.4658 0 1585700 -233.46592 -233.46592 -2.4361661 0.51649186 -2.5868751 -5.2381152 -233.46592 0 1585800 -233.46593 -233.46593 0.045718758 0.1054261 0.023708709 0.008021466 -233.46593 0 1585900 -233.46593 -233.46593 0.0011583597 -0.0044110599 -0.004120994 0.012007133 -233.46593 0 1586000 -233.46593 -233.46593 0.00011269257 0.00019811002 0.00044016708 -0.00030019939 -233.46593 0 1586080 -233.46593 -233.46593 1.0089578e-05 -1.5389262e-06 3.0731919e-05 1.0757396e-06 -233.46593 0 Loop time of 7.89667 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 = -233.461428002 -233.46592597 -233.46592597 Force two-norm initial, final = 0.931389 8.29618e-08 Force max component initial, final = 0.871198 6.71301e-08 Final line search alpha, max atom move = 1 6.71301e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.685 | 6.685 | 6.685 | 0.0 | 84.66 Neigh | 0.58427 | 0.58427 | 0.58427 | 0.0 | 7.40 Comm | 0.1596 | 0.1596 | 0.1596 | 0.0 | 2.02 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.01 Other | | 0.4665 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586080 -233.55506 -233.55506 -88.474958 97.217582 -0.38676511 -362.25569 -233.55506 0 1586100 -233.55843 -233.55843 57.756506 43.077002 4.2766575 125.91586 -233.55843 0 1586200 -233.55886 -233.55886 1.6804646 1.8347394 1.5681805 1.6384738 -233.55886 0 1586300 -233.55888 -233.55888 0.71275306 0.91483403 0.32767183 0.89575332 -233.55888 0 1586400 -233.55888 -233.55888 -0.071488988 -0.10827374 0.05413088 -0.1603241 -233.55888 0 1586500 -233.55888 -233.55888 0.068456145 0.00051533179 0.11079084 0.094062264 -233.55888 0 1586600 -233.55888 -233.55888 0.00012989952 0.00028032991 0.00095281972 -0.00084345106 -233.55888 0 1586700 -233.55888 -233.55888 9.8885951e-06 2.5380016e-05 4.6462088e-07 3.8211483e-06 -233.55888 0 1586800 -233.55888 -233.55888 -3.3033011e-08 -3.1544563e-08 -4.4771322e-08 -2.2783149e-08 -233.55888 0 1586900 -233.55888 -233.55888 1.5881055e-09 2.1694429e-09 4.0529513e-09 -1.4580778e-09 -233.55888 0 1587000 -233.55888 -233.55888 8.2052435e-10 7.9939556e-10 -3.5600663e-10 2.0181841e-09 -233.55888 0 1587060 -233.55888 -233.55888 -3.4909667e-10 -1.0585765e-10 -9.9817886e-10 5.6746505e-11 -233.55888 0 Loop time of 13.746 on 1 procs for 980 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.555059808 -233.558882023 -233.558882023 Force two-norm initial, final = 0.840904 4.45031e-12 Force max component initial, final = 0.791235 2.17979e-12 Final line search alpha, max atom move = 1 2.17979e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.723 | 11.723 | 11.723 | 0.0 | 85.29 Neigh | 0.62331 | 0.62331 | 0.62331 | 0.0 | 4.53 Comm | 0.31486 | 0.31486 | 0.31486 | 0.0 | 2.29 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0020027 | 0.0020027 | 0.0020027 | 0.0 | 0.01 Other | | 1.082 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 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 : 1587060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587060 -233.63321 -233.63321 -74.475171 66.622904 8.3489318 -298.39735 -233.63321 0 1587100 -233.63567 -233.63567 -16.015524 -27.465672 -10.392925 -10.187976 -233.63567 0 1587200 -233.63581 -233.63581 1.5883425 2.8025719 1.6525758 0.30987987 -233.63581 0 1587300 -233.63581 -233.63581 1.1358038 1.241195 1.1076772 1.0585393 -233.63581 0 1587400 -233.63582 -233.63582 -0.10523965 0.2348127 -0.81303292 0.26250126 -233.63582 0 1587500 -233.63582 -233.63582 0.032002105 0.1585958 -0.15544313 0.092853644 -233.63582 0 1587600 -233.63582 -233.63582 0.0028168547 0.0065007512 0.00016376399 0.0017860488 -233.63582 0 1587700 -233.63582 -233.63582 1.6490283e-05 -5.1765953e-06 4.5842398e-05 8.8050458e-06 -233.63582 0 1587710 -233.63582 -233.63582 4.9946052e-05 1.6187693e-05 -0.00014406899 0.00027771946 -233.63582 0 Loop time of 9.08952 on 1 procs for 650 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.633210315 -233.635816228 -233.635816228 Force two-norm initial, final = 0.686244 6.86894e-07 Force max component initial, final = 0.651588 6.06517e-07 Final line search alpha, max atom move = 1 6.06517e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8898 | 7.8898 | 7.8898 | 0.0 | 86.80 Neigh | 0.42687 | 0.42687 | 0.42687 | 0.0 | 4.70 Comm | 0.22036 | 0.22036 | 0.22036 | 0.0 | 2.42 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.021746 | 0.021746 | 0.021746 | 0.0 | 0.24 Other | | 0.5305 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27672 ave 27672 max 27672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27672 Ave neighs/atom = 238.552 Neighbor list builds = 79 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 : 1587710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587710 -233.68791 -233.68791 -52.639051 26.53262 24.323547 -208.77332 -233.68791 0 1587800 -233.68917 -233.68917 -1.1948767 -2.2861272 -1.8321693 0.53366641 -233.68917 0 1587900 -233.68919 -233.68919 0.36194686 0.99548149 0.25181852 -0.16145942 -233.68919 0 1588000 -233.68919 -233.68919 -0.47568843 -0.79757951 -0.16284027 -0.4666455 -233.68919 0 1588100 -233.68919 -233.68919 0.029037206 0.031373004 0.027249199 0.028489416 -233.68919 0 1588200 -233.68919 -233.68919 -0.0085095856 -0.031875501 0.04385864 -0.037511896 -233.68919 0 1588300 -233.68919 -233.68919 -0.00025209795 0.00061265319 -0.00061169344 -0.00075725359 -233.68919 0 1588400 -233.68919 -233.68919 -1.2266708e-05 -3.9045056e-06 -2.6752194e-07 -3.2628096e-05 -233.68919 0 1588500 -233.68919 -233.68919 -2.5404674e-08 -2.7385744e-08 -2.5487497e-08 -2.3340781e-08 -233.68919 0 1588571 -233.68919 -233.68919 1.0136811e-10 -1.9847636e-10 1.8715535e-09 -1.3689728e-09 -233.68919 0 Loop time of 12.0289 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.68791436 -233.689189226 -233.689189226 Force two-norm initial, final = 0.475544 5.66429e-12 Force max component initial, final = 0.45579 4.08533e-12 Final line search alpha, max atom move = 1 4.08533e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.323 | 10.323 | 10.323 | 0.0 | 85.82 Neigh | 0.50286 | 0.50286 | 0.50286 | 0.0 | 4.18 Comm | 0.35552 | 0.35552 | 0.35552 | 0.0 | 2.96 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.0017657 | 0.0017657 | 0.0017657 | 0.0 | 0.01 Other | | 0.8453 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27674 ave 27674 max 27674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27674 Ave neighs/atom = 238.569 Neighbor list builds = 100 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 : 1588571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588571 -233.71315 -233.71315 -24.354349 -18.741846 40.262595 -94.583795 -233.71315 0 1588600 -233.71341 -233.71341 3.8253507 17.872795 5.6323774 -12.02912 -233.71341 0 1588700 -233.71344 -233.71344 -0.2864203 -0.44151449 -2.2110135 1.7932671 -233.71344 0 1588800 -233.71344 -233.71344 -0.47148398 0.47972229 -0.48493592 -1.4092383 -233.71344 0 1588900 -233.71344 -233.71344 -0.52787291 -0.12080698 -0.69274092 -0.77007084 -233.71344 0 1589000 -233.71344 -233.71344 0.13037992 0.053530888 0.14916672 0.18844216 -233.71344 0 1589100 -233.71344 -233.71344 0.073174852 0.06125548 0.083126839 0.075142235 -233.71344 0 1589200 -233.71344 -233.71344 0.036117237 0.029594089 0.051600694 0.027156929 -233.71344 0 1589300 -233.71344 -233.71344 0.002012848 0.0026945286 0.0017259121 0.0016181031 -233.71344 0 1589400 -233.71344 -233.71344 5.7974821e-06 3.2005311e-05 -1.8479892e-06 -1.2764876e-05 -233.71344 0 1589500 -233.71344 -233.71344 9.8988325e-07 6.5756186e-07 7.0904934e-09 2.3049974e-06 -233.71344 0 1589600 -233.71344 -233.71344 -4.381673e-09 -2.4713288e-08 2.1376568e-08 -9.8082983e-09 -233.71344 0 1589650 -233.71344 -233.71344 -2.7663013e-09 1.5228306e-09 -6.2994786e-09 -3.522256e-09 -233.71344 0 Loop time of 14.5645 on 1 procs for 1079 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.71314884 -233.713439615 -233.713439615 Force two-norm initial, final = 0.234175 1.7336e-11 Force max component initial, final = 0.206465 1.37493e-11 Final line search alpha, max atom move = 1 1.37493e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.01 | 13.01 | 13.01 | 0.0 | 89.33 Neigh | 0.13436 | 0.13436 | 0.13436 | 0.0 | 0.92 Comm | 0.46069 | 0.46069 | 0.46069 | 0.0 | 3.16 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.00 Modify | 0.0022075 | 0.0022075 | 0.0022075 | 0.0 | 0.02 Other | | 0.9569 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27671 ave 27671 max 27671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27671 Ave neighs/atom = 238.543 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 : 1589650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589650 -233.70691 -233.70691 4.2888766 -68.276062 55.767081 25.375611 -233.70691 0 1589700 -233.70697 -233.70697 1.0616708 2.2469145 -0.45058146 1.3886794 -233.70697 0 1589800 -233.70697 -233.70697 -0.46598948 0.62112545 -1.5820519 -0.43704202 -233.70697 0 1589900 -233.70697 -233.70697 -0.13014602 0.62130146 -0.47649913 -0.53524039 -233.70697 0 1590000 -233.70698 -233.70698 0.43382077 0.65796936 1.0322742 -0.38878127 -233.70698 0 1590100 -233.70698 -233.70698 0.04065773 -0.074165139 0.08367452 0.11246381 -233.70698 0 1590200 -233.70698 -233.70698 0.0017556845 0.00092566854 0.001666077 0.002675308 -233.70698 0 1590300 -233.70698 -233.70698 0.00015117404 -0.0013776171 0.00043013856 0.0014010007 -233.70698 0 1590384 -233.70698 -233.70698 5.7322745e-08 9.751467e-06 9.1545335e-06 -1.8734032e-05 -233.70698 0 Loop time of 9.89142 on 1 procs for 734 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.706909337 -233.706975319 -233.706975319 Force two-norm initial, final = 0.201511 6.85016e-08 Force max component initial, final = 0.149029 4.08908e-08 Final line search alpha, max atom move = 1 4.08908e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.918 | 8.918 | 8.918 | 0.0 | 90.16 Neigh | 0.10483 | 0.10483 | 0.10483 | 0.0 | 1.06 Comm | 0.25335 | 0.25335 | 0.25335 | 0.0 | 2.56 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0015054 | 0.0015054 | 0.0015054 | 0.0 | 0.02 Other | | 0.6135 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27651 ave 27651 max 27651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27651 Ave neighs/atom = 238.371 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 : 1590384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590384 -233.672 -233.672 35.158457 -108.67107 69.915844 144.2306 -233.672 0 1590400 -233.67251 -233.67251 1.9142266 0.090123601 3.9354753 1.7170809 -233.67251 0 1590500 -233.67262 -233.67262 0.12670873 0.49213909 0.18090414 -0.29291703 -233.67262 0 1590600 -233.67262 -233.67262 0.051925765 0.23097403 -0.04683712 -0.02835961 -233.67262 0 1590700 -233.67262 -233.67262 -0.15692305 -0.38509755 -0.24085119 0.15517959 -233.67262 0 1590800 -233.67262 -233.67262 0.14649754 -0.29726342 0.47896036 0.25779568 -233.67262 0 1590900 -233.67262 -233.67262 0.16191006 0.41249532 -0.058809574 0.13204442 -233.67262 0 1591000 -233.67262 -233.67262 0.11354972 0.2115147 0.2586269 -0.12949245 -233.67262 0 1591100 -233.67262 -233.67262 0.00028912426 -0.0013440553 0.0031951363 -0.00098370821 -233.67262 0 1591120 -233.67262 -233.67262 0.010745618 0.013017228 0.0095389933 0.0096806309 -233.67262 0 Loop time of 9.97664 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.671998968 -233.672618773 -233.672618773 Force two-norm initial, final = 0.429469 5.24948e-05 Force max component initial, final = 0.314822 2.84221e-05 Final line search alpha, max atom move = 1 2.84221e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6312 | 8.6312 | 8.6312 | 0.0 | 86.51 Neigh | 0.27369 | 0.27369 | 0.27369 | 0.0 | 2.74 Comm | 0.40486 | 0.40486 | 0.40486 | 0.0 | 4.06 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0014935 | 0.0014935 | 0.0014935 | 0.0 | 0.01 Other | | 0.6651 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27624 ave 27624 max 27624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27624 Ave neighs/atom = 238.138 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 : 1591120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591120 -233.61496 -233.61496 61.423837 -133.70954 78.934192 239.04686 -233.61496 0 1591200 -233.61651 -233.61651 -1.4858573 -3.8804904 -8.0783475 7.5012658 -233.61651 0 1591300 -233.61652 -233.61652 -0.27343335 -1.1192858 1.627052 -1.3280663 -233.61652 0 1591400 -233.61652 -233.61652 0.13237987 0.085413677 0.24295221 0.068773735 -233.61652 0 1591500 -233.61652 -233.61652 0.0068238503 0.0020939256 -0.0036802656 0.022057891 -233.61652 0 1591600 -233.61652 -233.61652 0.00013484048 -0.0015301086 -0.0003357161 0.0022703462 -233.61652 0 1591700 -233.61652 -233.61652 -2.1548383e-05 2.1285796e-05 -5.5447536e-05 -3.0483408e-05 -233.61652 0 1591800 -233.61652 -233.61652 -1.577345e-09 3.266988e-08 -9.3492755e-09 -2.8052639e-08 -233.61652 0 1591900 -233.61652 -233.61652 -6.2423534e-10 -2.0869322e-09 2.0313684e-10 1.10894e-11 -233.61652 0 1591985 -233.61652 -233.61652 -1.8659575e-09 5.0310961e-11 -5.5231091e-09 -1.2507439e-10 -233.61652 0 Loop time of 11.8742 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.614964872 -233.616518296 -233.616518296 Force two-norm initial, final = 0.634326 1.24621e-11 Force max component initial, final = 0.52183 1.20568e-11 Final line search alpha, max atom move = 1 1.20568e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.406 | 10.406 | 10.406 | 0.0 | 87.64 Neigh | 0.36915 | 0.36915 | 0.36915 | 0.0 | 3.11 Comm | 0.223 | 0.223 | 0.223 | 0.0 | 1.88 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.022146 | 0.022146 | 0.022146 | 0.0 | 0.19 Other | | 0.8536 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27608 ave 27608 max 27608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27608 Ave neighs/atom = 238 Neighbor list builds = 69 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 : 1591985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591985 -233.54406 -233.54406 74.191987 -152.30657 80.033056 294.84948 -233.54406 0 1592000 -233.54601 -233.54601 -48.481075 -3.8842128 -64.26653 -77.292482 -233.54601 0 1592100 -233.5464 -233.5464 -1.6840344 -5.5042126 1.0079364 -0.55582692 -233.5464 0 1592200 -233.5464 -233.5464 -0.060815018 -0.015451702 0.20466353 -0.37165688 -233.5464 0 1592300 -233.5464 -233.5464 0.71703676 0.53773597 0.55525702 1.0581173 -233.5464 0 1592400 -233.5464 -233.5464 -0.051577717 -0.22311843 0.1129362 -0.044550914 -233.5464 0 1592500 -233.5464 -233.5464 -0.017345527 -0.0022731614 -0.016960425 -0.032802995 -233.5464 0 1592537 -233.5464 -233.5464 0.00033792726 0.00089560036 -6.2976339e-06 0.00012447905 -233.5464 0 Loop time of 7.70897 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.544056622 -233.546401824 -233.546401824 Force two-norm initial, final = 0.761068 2.85133e-06 Force max component initial, final = 0.643745 1.95628e-06 Final line search alpha, max atom move = 1 1.95628e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6296 | 6.6296 | 6.6296 | 0.0 | 86.00 Neigh | 0.35597 | 0.35597 | 0.35597 | 0.0 | 4.62 Comm | 0.16924 | 0.16924 | 0.16924 | 0.0 | 2.20 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.01 Other | | 0.5527 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27605 ave 27605 max 27605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27605 Ave neighs/atom = 237.974 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 : 1592537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592537 -233.60166 -233.60166 -56.645034 -2.1273673 55.971054 -223.77879 -233.60166 0 1592600 -233.60301 -233.60301 3.0620557 7.6152872 -1.8172998 3.3881797 -233.60301 0 1592700 -233.60305 -233.60305 0.75228138 1.0787638 1.8662902 -0.68820993 -233.60305 0 1592800 -233.60306 -233.60306 -0.14059462 0.063598756 -0.13825866 -0.34712396 -233.60306 0 1592900 -233.60306 -233.60306 0.0025153203 0.046395778 -0.052166132 0.013316315 -233.60306 0 1593000 -233.60306 -233.60306 6.1416494e-06 -7.594103e-05 0.0001071776 -1.2811626e-05 -233.60306 0 1593100 -233.60306 -233.60306 4.2066767e-05 1.2620211e-05 7.5723749e-05 3.7856341e-05 -233.60306 0 1593185 -233.60306 -233.60306 -9.1920708e-09 -1.0353771e-08 -6.4609239e-09 -1.0761517e-08 -233.60306 0 Loop time of 9.26319 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.601656953 -233.603059929 -233.603059929 Force two-norm initial, final = 0.516997 5.03355e-10 Force max component initial, final = 0.488671 1.09897e-10 Final line search alpha, max atom move = 1 1.09897e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8871 | 7.8871 | 7.8871 | 0.0 | 85.14 Neigh | 0.49787 | 0.49787 | 0.49787 | 0.0 | 5.37 Comm | 0.19811 | 0.19811 | 0.19811 | 0.0 | 2.14 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.021703 | 0.021703 | 0.021703 | 0.0 | 0.23 Other | | 0.6582 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27617 ave 27617 max 27617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27617 Ave neighs/atom = 238.078 Neighbor list builds = 113 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 : 1593185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593185 -233.53071 -233.53071 71.063098 -169.15714 91.489616 290.85682 -233.53071 0 1593200 -233.53265 -233.53265 5.2608165 13.718018 4.2664053 -2.2019733 -233.53265 0 1593300 -233.533 -233.533 -4.1102799 -0.093719176 -2.3039775 -9.933143 -233.533 0 1593400 -233.53301 -233.53301 0.5951236 1.3646085 1.0149253 -0.59416297 -233.53301 0 1593500 -233.53301 -233.53301 0.026526826 -0.054960591 0.047393999 0.08714707 -233.53301 0 1593600 -233.53301 -233.53301 -0.0071463879 0.008489974 -0.047512635 0.017583498 -233.53301 0 1593700 -233.53301 -233.53301 -5.6506288e-05 -0.00090856645 0.001102865 -0.00036381737 -233.53301 0 1593800 -233.53301 -233.53301 -2.4571392e-07 -7.1951924e-08 -3.787791e-07 -2.8641075e-07 -233.53301 0 1593900 -233.53301 -233.53301 6.4064676e-09 1.0121899e-08 6.6296908e-09 2.4678126e-09 -233.53301 0 1594000 -233.53301 -233.53301 -4.0359035e-08 5.6682716e-10 -4.5875653e-08 -7.5768278e-08 -233.53301 0 1594033 -233.53301 -233.53301 1.1237165e-08 2.7616462e-09 1.5231939e-08 1.5717911e-08 -233.53301 0 Loop time of 11.9319 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.530710558 -233.533010645 -233.533010645 Force two-norm initial, final = 0.7765 4.82645e-11 Force max component initial, final = 0.635052 3.43141e-11 Final line search alpha, max atom move = 1 3.43141e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.13 | 10.13 | 10.13 | 0.0 | 84.89 Neigh | 0.57121 | 0.57121 | 0.57121 | 0.0 | 4.79 Comm | 0.38525 | 0.38525 | 0.38525 | 0.0 | 3.23 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0017221 | 0.0017221 | 0.0017221 | 0.0 | 0.01 Other | | 0.8439 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27622 ave 27622 max 27622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27622 Ave neighs/atom = 238.121 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 : 1594033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594033 -233.45941 -233.45941 73.955871 -162.31932 85.424627 298.76231 -233.45941 0 1594100 -233.46173 -233.46173 -15.554978 -11.624793 -29.835316 -5.2048265 -233.46173 0 1594200 -233.46177 -233.46177 -0.33658555 0.22006202 -1.2643906 0.034571963 -233.46177 0 1594300 -233.46178 -233.46178 0.29778668 0.46045761 0.4216396 0.01126285 -233.46178 0 1594400 -233.46178 -233.46178 -0.004538443 -0.012745748 0.0028414627 -0.0037110437 -233.46178 0 1594500 -233.46178 -233.46178 -0.00060571414 0.00044058209 -0.0035468949 0.0012891703 -233.46178 0 1594504 -233.46178 -233.46178 -0.00039460834 -0.0010036786 0.0014964744 -0.0016766208 -233.46178 0 Loop time of 6.98535 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 = -233.459410645 -233.461775952 -233.461775952 Force two-norm initial, final = 0.781275 1.01597e-05 Force max component initial, final = 0.652434 3.66098e-06 Final line search alpha, max atom move = 1 3.66098e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7957 | 5.7957 | 5.7957 | 0.0 | 82.97 Neigh | 0.60952 | 0.60952 | 0.60952 | 0.0 | 8.73 Comm | 0.21813 | 0.21813 | 0.21813 | 0.0 | 3.12 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.01 Other | | 0.3608 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27772 ave 27772 max 27772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27772 Ave neighs/atom = 239.414 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594504 -233.39328 -233.39328 67.679917 -148.84852 73.561402 278.32687 -233.39328 0 1594600 -233.39533 -233.39533 -0.80680136 -0.54138712 -1.9831702 0.10415327 -233.39533 0 1594700 -233.39534 -233.39534 -1.3649721 -2.1065104 -0.30241173 -1.685994 -233.39534 0 1594800 -233.39534 -233.39534 -0.14422642 -0.28908781 0.018637007 -0.16222847 -233.39534 0 1594900 -233.39534 -233.39534 -0.12216708 -0.3781149 0.27139012 -0.25977647 -233.39534 0 1595000 -233.39534 -233.39534 -0.04546157 0.050608867 -0.070701669 -0.11629191 -233.39534 0 1595100 -233.39534 -233.39534 -0.0036294079 -0.0047201606 0.0046903948 -0.010858458 -233.39534 0 1595111 -233.39534 -233.39534 0.0057048198 -0.0044967798 0.014126565 0.0074846741 -233.39534 0 Loop time of 8.55126 on 1 procs for 607 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.393283961 -233.395344838 -233.395344838 Force two-norm initial, final = 0.722614 5.35573e-05 Force max component initial, final = 0.607928 3.08577e-05 Final line search alpha, max atom move = 1 3.08577e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4076 | 7.4076 | 7.4076 | 0.0 | 86.63 Neigh | 0.39536 | 0.39536 | 0.39536 | 0.0 | 4.62 Comm | 0.1817 | 0.1817 | 0.1817 | 0.0 | 2.12 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.021692 | 0.021692 | 0.021692 | 0.0 | 0.25 Other | | 0.5447 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27769 ave 27769 max 27769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27769 Ave neighs/atom = 239.388 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 : 1595111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595111 -233.33647 -233.33647 58.413344 -122.12431 58.242698 239.12164 -233.33647 0 1595200 -233.33795 -233.33795 2.4681365 6.2612892 2.9975212 -1.854401 -233.33795 0 1595300 -233.33798 -233.33798 0.89391163 0.79293587 0.85738277 1.0314163 -233.33798 0 1595400 -233.33798 -233.33798 -0.21354561 -0.10125122 -0.055182428 -0.48420316 -233.33798 0 1595500 -233.33798 -233.33798 -0.45695244 -0.64544776 -0.71554456 -0.0098650052 -233.33798 0 1595600 -233.33798 -233.33798 -0.0072755803 0.055114616 -0.043640155 -0.033301201 -233.33798 0 1595700 -233.33798 -233.33798 -0.00029756731 0.0011392041 -0.00033312575 -0.0016987803 -233.33798 0 1595709 -233.33798 -233.33798 0.00011479998 0.00093919608 -0.0014880462 0.00089325005 -233.33798 0 Loop time of 8.76496 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.33646724 -233.337984487 -233.337984487 Force two-norm initial, final = 0.613133 4.32729e-06 Force max component initial, final = 0.522394 3.2511e-06 Final line search alpha, max atom move = 1 3.2511e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1196 | 7.1196 | 7.1196 | 0.0 | 81.23 Neigh | 0.71919 | 0.71919 | 0.71919 | 0.0 | 8.21 Comm | 0.35642 | 0.35642 | 0.35642 | 0.0 | 4.07 Output | 0.020663 | 0.020663 | 0.020663 | 0.0 | 0.24 Modify | 0.017568 | 0.017568 | 0.017568 | 0.0 | 0.20 Other | | 0.5315 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27786 ave 27786 max 27786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27786 Ave neighs/atom = 239.534 Neighbor list builds = 130 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 : 1595709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595709 -233.29185 -233.29185 48.253197 -91.991801 47.3971 189.35429 -233.29185 0 1595800 -233.29278 -233.29278 -0.95953377 0.43931185 -2.2895479 -1.0283652 -233.29278 0 1595900 -233.29279 -233.29279 -0.22277321 -0.15820507 -0.31186067 -0.1982539 -233.29279 0 1596000 -233.29279 -233.29279 0.061402322 0.050645805 0.18958776 -0.056026597 -233.29279 0 1596100 -233.29279 -233.29279 0.042452752 -0.0018139456 0.16480196 -0.035629757 -233.29279 0 1596200 -233.29279 -233.29279 -0.021535201 -0.019035177 -0.0038704636 -0.041699962 -233.29279 0 1596300 -233.29279 -233.29279 -0.0079957005 -0.01571705 -0.037067545 0.028797494 -233.29279 0 1596400 -233.29279 -233.29279 -0.0010852415 0.0039525817 -0.0025259691 -0.0046823371 -233.29279 0 1596500 -233.29279 -233.29279 2.0789419e-05 -0.00021423992 0.00077483714 -0.00049822896 -233.29279 0 1596600 -233.29279 -233.29279 0.00028576345 0.00045231322 0.00013260291 0.00027237421 -233.29279 0 1596700 -233.29279 -233.29279 9.4690052e-08 -1.7672672e-06 8.5520524e-07 1.1961321e-06 -233.29279 0 1596800 -233.29279 -233.29279 -6.6881842e-08 -9.7144969e-08 -5.2432766e-08 -5.1067792e-08 -233.29279 0 1596815 -233.29279 -233.29279 7.6151121e-09 7.2969984e-09 1.1992447e-08 3.5558909e-09 -233.29279 0 Loop time of 15.0822 on 1 procs for 1106 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.291847082 -233.292788265 -233.292788265 Force two-norm initial, final = 0.481686 3.86469e-11 Force max component initial, final = 0.413741 2.62054e-11 Final line search alpha, max atom move = 1 2.62054e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.422 | 13.422 | 13.422 | 0.0 | 88.99 Neigh | 0.18012 | 0.18012 | 0.18012 | 0.0 | 1.19 Comm | 0.43054 | 0.43054 | 0.43054 | 0.0 | 2.85 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0022297 | 0.0022297 | 0.0022297 | 0.0 | 0.01 Other | | 1.047 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27808 ave 27808 max 27808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27808 Ave neighs/atom = 239.724 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 : 1596815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596815 -233.26146 -233.26146 34.741898 -60.210075 32.724146 131.71162 -233.26146 0 1596900 -233.26191 -233.26191 -0.79604752 -0.61512345 -1.4945648 -0.2784543 -233.26191 0 1597000 -233.26192 -233.26192 -0.67261615 -0.82322581 -1.098825 -0.095797625 -233.26192 0 1597100 -233.26192 -233.26192 -0.28049313 -0.29071295 0.31283256 -0.86359901 -233.26192 0 1597200 -233.26192 -233.26192 0.012180137 -0.0079047191 0.0499985 -0.0055533696 -233.26192 0 1597298 -233.26192 -233.26192 -0.00021823521 -0.00010670068 -0.00018661435 -0.00036139058 -233.26192 0 Loop time of 6.87164 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.261463408 -233.261922393 -233.261922393 Force two-norm initial, final = 0.331394 1.4874e-06 Force max component initial, final = 0.28783 7.89726e-07 Final line search alpha, max atom move = 1 7.89726e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7768 | 5.7768 | 5.7768 | 0.0 | 84.07 Neigh | 0.41037 | 0.41037 | 0.41037 | 0.0 | 5.97 Comm | 0.15358 | 0.15358 | 0.15358 | 0.0 | 2.23 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.01 Other | | 0.5298 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27840 ave 27840 max 27840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27840 Ave neighs/atom = 240 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 : 1597298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597298 -233.24667 -233.24667 10.098752 -34.962159 12.057986 53.200429 -233.24667 0 1597300 -233.24668 -233.24668 7.9354338 14.170365 8.1964537 1.4394822 -233.24668 0 1597400 -233.24678 -233.24678 -0.63457824 -0.64169936 -0.13913803 -1.1228973 -233.24678 0 1597500 -233.24678 -233.24678 0.11730813 0.076567597 0.21741575 0.057941054 -233.24678 0 1597600 -233.24678 -233.24678 0.1210822 0.03103242 0.15248264 0.17973155 -233.24678 0 1597700 -233.24678 -233.24678 0.023137724 -0.0048666057 0.042701522 0.031578255 -233.24678 0 1597800 -233.24678 -233.24678 0.00011897191 0.00083729835 -0.0096129204 0.0091325378 -233.24678 0 1597900 -233.24678 -233.24678 -0.0026005006 -0.0033066065 -0.0018310418 -0.0026638535 -233.24678 0 1598000 -233.24678 -233.24678 9.1116801e-06 9.891942e-06 8.3832251e-06 9.0598733e-06 -233.24678 0 1598100 -233.24678 -233.24678 4.033163e-09 6.9910643e-09 7.8406694e-09 -2.7322446e-09 -233.24678 0 1598200 -233.24678 -233.24678 -8.9083325e-09 -5.9978061e-09 -1.0861326e-08 -9.8658656e-09 -233.24678 0 1598218 -233.24678 -233.24678 4.6036083e-10 -3.4368018e-10 5.4631317e-10 1.1784495e-09 -233.24678 0 Loop time of 12.4538 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 = -233.246671879 -233.24677593 -233.24677593 Force two-norm initial, final = 0.14552 3.28396e-12 Force max component initial, final = 0.116271 2.57549e-12 Final line search alpha, max atom move = 1 2.57549e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.367 | 11.367 | 11.367 | 0.0 | 91.28 Neigh | 0.11398 | 0.11398 | 0.11398 | 0.0 | 0.92 Comm | 0.15307 | 0.15307 | 0.15307 | 0.0 | 1.23 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.0018709 | 0.0018709 | 0.0018709 | 0.0 | 0.02 Other | | 0.8172 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 1598218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598218 -233.24777 -233.24777 -2.7221507 1.1587817 -1.7714426 -7.5537912 -233.24777 0 1598300 -233.24778 -233.24778 -0.017680703 0.3565271 0.26716222 -0.67673143 -233.24778 0 1598400 -233.24778 -233.24778 0.0080631667 0.047920075 0.027431459 -0.051162034 -233.24778 0 1598500 -233.24778 -233.24778 0.0028706673 -0.000349737 0.0057817017 0.0031800373 -233.24778 0 1598600 -233.24778 -233.24778 -6.3015147e-06 2.2851395e-05 1.4654294e-06 -4.3221369e-05 -233.24778 0 1598700 -233.24778 -233.24778 -5.5599067e-09 1.8312806e-09 1.6502613e-08 -3.5013614e-08 -233.24778 0 1598712 -233.24778 -233.24778 6.3107468e-09 -7.1464121e-09 1.203863e-08 1.4040022e-08 -233.24778 0 Loop time of 6.66574 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 = -233.247773876 -233.24778132 -233.24778132 Force two-norm initial, final = 0.019496 8.00487e-11 Force max component initial, final = 0.0165096 3.06859e-11 Final line search alpha, max atom move = 1 3.06859e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0189 | 6.0189 | 6.0189 | 0.0 | 90.30 Neigh | 0.046496 | 0.046496 | 0.046496 | 0.0 | 0.70 Comm | 0.16227 | 0.16227 | 0.16227 | 0.0 | 2.43 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.01 Other | | 0.4369 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27861 ave 27861 max 27861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27861 Ave neighs/atom = 240.181 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 : 1598712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598712 -233.26478 -233.26478 -14.455052 40.177137 -13.813567 -69.728727 -233.26478 0 1598800 -233.26491 -233.26491 -0.56830926 -3.6078876 -1.2061657 3.1091255 -233.26491 0 1598900 -233.26491 -233.26491 -0.46471761 -0.33981046 -0.49141347 -0.56292889 -233.26491 0 1599000 -233.26491 -233.26491 0.3629889 0.2445916 0.59491899 0.24945609 -233.26491 0 1599100 -233.26491 -233.26491 -0.1198833 -0.21905831 -0.050466055 -0.090125539 -233.26491 0 1599200 -233.26491 -233.26491 0.00050472528 -0.0017443499 -0.00032270777 0.0035812335 -233.26491 0 1599300 -233.26491 -233.26491 0.0011733152 0.0013298855 0.00060740692 0.0015826531 -233.26491 0 1599356 -233.26491 -233.26491 -0.00047874264 -0.0060307821 -0.0025211752 0.0071157294 -233.26491 0 Loop time of 8.9419 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.264778569 -233.264914015 -233.264914015 Force two-norm initial, final = 0.182193 2.21856e-05 Force max component initial, final = 0.152398 1.55525e-05 Final line search alpha, max atom move = 1 1.55525e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8133 | 7.8133 | 7.8133 | 0.0 | 87.38 Neigh | 0.25182 | 0.25182 | 0.25182 | 0.0 | 2.82 Comm | 0.13665 | 0.13665 | 0.13665 | 0.0 | 1.53 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.01 Other | | 0.7386 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27853 ave 27853 max 27853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27853 Ave neighs/atom = 240.112 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 : 1599356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599356 -233.29709 -233.29709 -32.165751 66.083637 -29.142613 -133.43828 -233.29709 0 1599400 -233.29755 -233.29755 -0.70329337 -9.023422 7.2998846 -0.38634266 -233.29755 0 1599500 -233.29758 -233.29758 -0.11372022 0.11209112 -0.23971288 -0.2135389 -233.29758 0 1599600 -233.29758 -233.29758 0.32643509 0.0094349986 0.21466501 0.75520525 -233.29758 0 1599700 -233.29758 -233.29758 -0.014275262 -0.10948274 -0.036193346 0.1028503 -233.29758 0 1599782 -233.29758 -233.29758 0.0068613291 0.022627584 -0.008726974 0.0066833778 -233.29758 0 Loop time of 5.98788 on 1 procs for 426 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.297094211 -233.297576684 -233.297576684 Force two-norm initial, final = 0.338658 5.85218e-05 Force max component initial, final = 0.291628 4.94433e-05 Final line search alpha, max atom move = 1 4.94433e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.164 | 5.164 | 5.164 | 0.0 | 86.24 Neigh | 0.16122 | 0.16122 | 0.16122 | 0.0 | 2.69 Comm | 0.16554 | 0.16554 | 0.16554 | 0.0 | 2.76 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.02131 | 0.02131 | 0.02131 | 0.0 | 0.36 Other | | 0.4757 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27853 ave 27853 max 27853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27853 Ave neighs/atom = 240.112 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 : 1599782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599782 -233.34339 -233.34339 -44.572001 94.063606 -43.199494 -184.58011 -233.34339 0 1599800 -233.34421 -233.34421 -3.7760879 3.5486571 -12.339481 -2.5374399 -233.34421 0 1599900 -233.34435 -233.34435 -0.93450301 0.20233422 0.19372731 -3.1995706 -233.34435 0 1600000 -233.34435 -233.34435 -1.1931979 -0.87126654 -2.0920016 -0.61632573 -233.34435 0 1600100 -233.34435 -233.34435 0.14282678 0.46975618 -0.16953139 0.12825554 -233.34435 0 1600200 -233.34435 -233.34435 0.70494968 0.66629909 0.71570717 0.73284277 -233.34435 0 1600300 -233.34435 -233.34435 0.034249451 0.072330129 0.042674475 -0.012256251 -233.34435 0 1600400 -233.34435 -233.34435 -0.0080957569 0.0089786416 0.015164208 -0.04843012 -233.34435 0 1600500 -233.34435 -233.34435 0.0076651448 0.0044462292 -0.0044552076 0.023004413 -233.34435 0 1600600 -233.34435 -233.34435 1.1864848e-05 0.00017359673 5.523943e-05 -0.00019324162 -233.34435 0 1600700 -233.34435 -233.34435 -5.9881554e-09 -8.9855434e-09 -3.3835436e-09 -5.5953791e-09 -233.34435 0 1600726 -233.34435 -233.34435 -1.6112064e-09 -2.4552506e-09 -5.3840236e-09 3.0056551e-09 -233.34435 0 Loop time of 13.0996 on 1 procs for 944 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.343385443 -233.344349387 -233.344349387 Force two-norm initial, final = 0.472571 2.05763e-11 Force max component initial, final = 0.403358 1.17647e-11 Final line search alpha, max atom move = 1 1.17647e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.726 | 11.726 | 11.726 | 0.0 | 89.52 Neigh | 0.3585 | 0.3585 | 0.3585 | 0.0 | 2.74 Comm | 0.30536 | 0.30536 | 0.30536 | 0.0 | 2.33 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.0019841 | 0.0019841 | 0.0019841 | 0.0 | 0.02 Other | | 0.7071 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27844 ave 27844 max 27844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27844 Ave neighs/atom = 240.034 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 : 1600726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600726 -233.40147 -233.40147 -56.885107 119.87269 -57.923344 -232.60467 -233.40147 0 1600800 -233.40296 -233.40296 -5.7905692 -7.4264749 -8.0806218 -1.8646108 -233.40296 0 1600900 -233.40299 -233.40299 -0.097678671 -0.15575248 0.062418955 -0.19970249 -233.40299 0 1601000 -233.40299 -233.40299 -0.11158181 -0.28066557 0.15403521 -0.20811506 -233.40299 0 1601100 -233.40299 -233.40299 -0.007760221 -0.029097005 -0.011874377 0.017690719 -233.40299 0 1601200 -233.40299 -233.40299 -0.0010862116 -0.0011947969 -0.0013125401 -0.00075129787 -233.40299 0 1601230 -233.40299 -233.40299 -8.1420363e-05 5.4037986e-05 9.5906816e-05 -0.00039420589 -233.40299 0 Loop time of 7.21858 on 1 procs for 504 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 = -233.401474311 -233.402989967 -233.402989967 Force two-norm initial, final = 0.598043 2.24416e-06 Force max component initial, final = 0.508234 8.61395e-07 Final line search alpha, max atom move = 1 8.61395e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3397 | 6.3397 | 6.3397 | 0.0 | 87.82 Neigh | 0.45168 | 0.45168 | 0.45168 | 0.0 | 6.26 Comm | 0.13065 | 0.13065 | 0.13065 | 0.0 | 1.81 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.021335 | 0.021335 | 0.021335 | 0.0 | 0.30 Other | | 0.275 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27874 ave 27874 max 27874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27874 Ave neighs/atom = 240.293 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 : 1601230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601230 -233.46834 -233.46834 -66.678723 142.37286 -71.941821 -270.46721 -233.46834 0 1601300 -233.47031 -233.47031 7.1649252 2.7865609 19.162385 -0.45416999 -233.47031 0 1601400 -233.47039 -233.47039 1.9321519 5.7087466 -3.3172712 3.4049801 -233.47039 0 1601500 -233.47039 -233.47039 -0.038810212 -0.95983092 0.04895354 0.79444674 -233.47039 0 1601600 -233.47039 -233.47039 -0.072355017 -0.055002667 -0.10579335 -0.056269031 -233.47039 0 1601700 -233.47039 -233.47039 0.0043158793 0.007823427 0.0028099796 0.0023142313 -233.47039 0 1601800 -233.47039 -233.47039 0.0001399941 0.0004521652 -0.00040374833 0.00037156542 -233.47039 0 1601900 -233.47039 -233.47039 3.2359909e-05 2.287612e-05 1.9864334e-05 5.4339273e-05 -233.47039 0 1602000 -233.47039 -233.47039 -5.1724489e-09 2.1304568e-08 1.620888e-08 -5.3030794e-08 -233.47039 0 1602100 -233.47039 -233.47039 -6.3963172e-09 1.1356409e-08 -1.2738342e-08 -1.7807018e-08 -233.47039 0 1602197 -233.47039 -233.47039 3.3129422e-09 5.923905e-09 1.2719772e-09 2.7429444e-09 -233.47039 0 Loop time of 13.4704 on 1 procs for 967 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.468339669 -233.47039083 -233.47039083 Force two-norm initial, final = 0.699876 1.48337e-11 Force max component initial, final = 0.590864 1.2936e-11 Final line search alpha, max atom move = 1 1.2936e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.713 | 11.713 | 11.713 | 0.0 | 86.95 Neigh | 0.42093 | 0.42093 | 0.42093 | 0.0 | 3.12 Comm | 0.47124 | 0.47124 | 0.47124 | 0.0 | 3.50 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0019653 | 0.0019653 | 0.0019653 | 0.0 | 0.01 Other | | 0.8628 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27878 ave 27878 max 27878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27878 Ave neighs/atom = 240.328 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602197 -233.53972 -233.53972 -71.91978 151.15885 -82.000413 -284.91778 -233.53972 0 1602200 -233.53999 -233.53999 13.057477 -104.28294 152.39041 -8.9350338 -233.53999 0 1602300 -233.54199 -233.54199 0.28525427 1.9735571 -10.77106 9.6532655 -233.54199 0 1602400 -233.54201 -233.54201 0.358573 0.57042346 0.31503997 0.19025557 -233.54201 0 1602500 -233.54201 -233.54201 0.91615797 0.59758659 0.41746005 1.7334273 -233.54201 0 1602600 -233.54201 -233.54201 -0.029309272 0.13970675 -0.42896131 0.20132674 -233.54201 0 1602700 -233.54201 -233.54201 -0.049791703 0.0026398989 -0.038979781 -0.11303523 -233.54201 0 1602800 -233.54201 -233.54201 -0.01408097 -0.036932045 -0.037855462 0.032544598 -233.54201 0 1602900 -233.54201 -233.54201 -0.010963636 -0.00014836939 -0.062131639 0.0293891 -233.54201 0 1603000 -233.54201 -233.54201 1.0460038e-05 0.00017302037 -6.7904245e-05 -7.3736014e-05 -233.54201 0 1603072 -233.54201 -233.54201 4.3267498e-06 6.7197826e-06 2.3413724e-06 3.9190945e-06 -233.54201 0 Loop time of 12.266 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.539718941 -233.542013722 -233.542013722 Force two-norm initial, final = 0.741599 1.78439e-08 Force max component initial, final = 0.622309 1.46705e-08 Final line search alpha, max atom move = 1 1.46705e-08 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.592 | 10.592 | 10.592 | 0.0 | 86.35 Neigh | 0.46021 | 0.46021 | 0.46021 | 0.0 | 3.75 Comm | 0.36813 | 0.36813 | 0.36813 | 0.0 | 3.00 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0017576 | 0.0017576 | 0.0017576 | 0.0 | 0.01 Other | | 0.8438 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27720 ave 27720 max 27720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27720 Ave neighs/atom = 238.966 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603072 -233.60951 -233.60951 -68.490222 156.71188 -87.199082 -274.98347 -233.60951 0 1603100 -233.61148 -233.61148 -6.3032343 -9.8373947 11.152796 -20.225105 -233.61148 0 1603200 -233.61169 -233.61169 -0.7423492 -2.6826079 1.2320372 -0.77647685 -233.61169 0 1603300 -233.6117 -233.6117 0.16704222 -0.47957409 -0.18824474 1.1689455 -233.6117 0 1603400 -233.6117 -233.6117 0.042528241 1.4985073e-05 0.14045607 -0.012886334 -233.6117 0 1603500 -233.6117 -233.6117 -0.26871347 -0.33572286 -0.12906671 -0.34135083 -233.6117 0 1603600 -233.6117 -233.6117 -0.0023285892 0.0068438056 0.034200184 -0.048029757 -233.6117 0 1603700 -233.6117 -233.6117 -0.00032348254 -0.0001836799 0.001841659 -0.0026284267 -233.6117 0 1603736 -233.6117 -233.6117 0.00033712844 -0.00014242921 0.0014631469 -0.00030933234 -233.6117 0 Loop time of 9.50198 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 = -233.609514704 -233.611702557 -233.611702557 Force two-norm initial, final = 0.731011 5.14018e-06 Force max component initial, final = 0.60049 3.19504e-06 Final line search alpha, max atom move = 1 3.19504e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0745 | 8.0745 | 8.0745 | 0.0 | 84.98 Neigh | 0.66622 | 0.66622 | 0.66622 | 0.0 | 7.01 Comm | 0.20244 | 0.20244 | 0.20244 | 0.0 | 2.13 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 0.01 Other | | 0.5571 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27687 ave 27687 max 27687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27687 Ave neighs/atom = 238.681 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603736 -233.67033 -233.67033 -57.932685 151.78344 -90.297845 -235.28365 -233.67033 0 1603800 -233.67193 -233.67193 4.3431035 6.3372102 2.7140174 3.9780827 -233.67193 0 1603900 -233.672 -233.672 1.2505815 1.8373494 -0.0042141862 1.9186093 -233.672 0 1604000 -233.672 -233.672 0.45455693 0.24159292 1.3098537 -0.18777584 -233.672 0 1604100 -233.672 -233.672 -0.13023153 -0.06596278 -0.22384294 -0.10088887 -233.672 0 1604200 -233.672 -233.672 -0.0011252105 -0.01139038 -0.003938518 0.011953267 -233.672 0 1604300 -233.672 -233.672 -0.0001428875 0.0025066787 -0.0018545855 -0.0010807558 -233.672 0 1604400 -233.672 -233.672 -1.0781668e-06 -7.1679289e-06 9.2788944e-06 -5.345466e-06 -233.672 0 1604500 -233.672 -233.672 8.2773195e-08 1.7657295e-07 -3.6720163e-08 1.084668e-07 -233.672 0 1604600 -233.672 -233.672 -5.9110411e-10 7.3275173e-09 -1.0324906e-08 1.2240759e-09 -233.672 0 1604603 -233.672 -233.672 1.0162885e-09 -3.5125619e-10 -1.7546293e-11 3.4176679e-09 -233.672 0 Loop time of 12.3903 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 = -233.670329314 -233.672003826 -233.672003826 Force two-norm initial, final = 0.654255 8.86416e-12 Force max component initial, final = 0.513699 7.4627e-12 Final line search alpha, max atom move = 1 7.4627e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.575 | 10.575 | 10.575 | 0.0 | 85.35 Neigh | 0.70839 | 0.70839 | 0.70839 | 0.0 | 5.72 Comm | 0.23177 | 0.23177 | 0.23177 | 0.0 | 1.87 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0017972 | 0.0017972 | 0.0017972 | 0.0 | 0.01 Other | | 0.8727 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27699 ave 27699 max 27699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27699 Ave neighs/atom = 238.784 Neighbor list builds = 127 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 : 1604603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604603 -233.71408 -233.71408 -39.097868 135.40887 -88.648224 -164.05425 -233.71408 0 1604700 -233.71495 -233.71495 -2.8583597 -3.1046786 -4.8007065 -0.6696941 -233.71495 0 1604800 -233.71497 -233.71497 -0.014493603 -0.057940455 -0.050779999 0.065239646 -233.71497 0 1604900 -233.71497 -233.71497 0.0032926876 -0.054827276 0.14298112 -0.078275783 -233.71497 0 1605000 -233.71497 -233.71497 0.021512987 0.017562125 0.022857338 0.0241195 -233.71497 0 1605100 -233.71497 -233.71497 0.00014355994 0.00011861684 7.027396e-05 0.00024178901 -233.71497 0 1605200 -233.71497 -233.71497 -6.0652237e-08 2.1740547e-07 -3.2571564e-07 -7.3646537e-08 -233.71497 0 1605267 -233.71497 -233.71497 9.7209565e-10 -2.7323651e-09 -1.103638e-10 5.7590158e-09 -233.71497 0 Loop time of 9.45179 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.714083909 -233.714967538 -233.714967538 Force two-norm initial, final = 0.511034 2.28851e-11 Force max component initial, final = 0.358126 1.25729e-11 Final line search alpha, max atom move = 1 1.25729e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0254 | 8.0254 | 8.0254 | 0.0 | 84.91 Neigh | 0.56964 | 0.56964 | 0.56964 | 0.0 | 6.03 Comm | 0.24304 | 0.24304 | 0.24304 | 0.0 | 2.57 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.01 Other | | 0.6121 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27687 ave 27687 max 27687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27687 Ave neighs/atom = 238.681 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605267 -233.73301 -233.73301 -16.543381 104.00999 -81.854455 -71.785681 -233.73301 0 1605300 -233.73321 -233.73321 10.933768 9.1823635 4.188402 19.43054 -233.73321 0 1605400 -233.73323 -233.73323 0.39250347 -0.23437773 0.8730491 0.53883904 -233.73323 0 1605500 -233.73323 -233.73323 -0.1115861 0.73559433 -0.82639098 -0.24396166 -233.73323 0 1605600 -233.73323 -233.73323 0.07882404 0.16530017 0.23808119 -0.16690925 -233.73323 0 1605670 -233.73323 -233.73323 -0.026767096 -0.039303129 -0.013340123 -0.027658034 -233.73323 0 Loop time of 5.75098 on 1 procs for 403 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 = -233.733006883 -233.733227347 -233.733227347 Force two-norm initial, final = 0.331359 0.000120607 Force max component initial, final = 0.227028 8.57682e-05 Final line search alpha, max atom move = 1 8.57682e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9784 | 4.9784 | 4.9784 | 0.0 | 86.57 Neigh | 0.26947 | 0.26947 | 0.26947 | 0.0 | 4.69 Comm | 0.14879 | 0.14879 | 0.14879 | 0.0 | 2.59 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.01 Other | | 0.3534 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27715 ave 27715 max 27715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27715 Ave neighs/atom = 238.922 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 : 1605670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605670 -233.72184 -233.72184 14.432785 64.966841 -70.084416 48.41593 -233.72184 0 1605700 -233.72193 -233.72193 -0.25817166 -0.62799179 -0.91427298 0.76774979 -233.72193 0 1605800 -233.72194 -233.72194 -0.25756305 -0.21641948 -0.36703107 -0.18923861 -233.72194 0 1605900 -233.72194 -233.72194 -0.3876496 -0.82812745 -0.26366188 -0.071159478 -233.72194 0 1606000 -233.72194 -233.72194 -0.16445185 -0.22206657 -0.0020731558 -0.26921581 -233.72194 0 1606100 -233.72194 -233.72194 -0.011666257 -0.0048454208 -0.01706382 -0.013089529 -233.72194 0 1606200 -233.72194 -233.72194 2.4322354e-05 0.00019220071 -0.0001120369 -7.1967503e-06 -233.72194 0 1606300 -233.72194 -233.72194 5.2141302e-06 3.6556156e-06 -1.3679974e-05 2.5666749e-05 -233.72194 0 1606350 -233.72194 -233.72194 -1.5326109e-06 2.9843209e-05 -4.150502e-05 7.0639784e-06 -233.72194 0 Loop time of 9.24113 on 1 procs for 680 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.721836154 -233.721939094 -233.721939094 Force two-norm initial, final = 0.235662 1.13694e-07 Force max component initial, final = 0.15297 9.06053e-08 Final line search alpha, max atom move = 1 9.06053e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1776 | 8.1776 | 8.1776 | 0.0 | 88.49 Neigh | 0.13842 | 0.13842 | 0.13842 | 0.0 | 1.50 Comm | 0.24234 | 0.24234 | 0.24234 | 0.0 | 2.62 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0013819 | 0.0013819 | 0.0013819 | 0.0 | 0.01 Other | | 0.6811 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27706 ave 27706 max 27706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27706 Ave neighs/atom = 238.845 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 : 1606350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606350 -233.67922 -233.67922 38.671531 14.07878 -58.16577 160.10158 -233.67922 0 1606400 -233.67998 -233.67998 -15.766963 -13.136983 0.80464266 -34.968549 -233.67998 0 1606500 -233.68001 -233.68001 1.9749295 -1.0807151 8.2110944 -1.2055908 -233.68001 0 1606600 -233.68001 -233.68001 0.27942626 -0.2069612 0.49941655 0.54582342 -233.68001 0 1606700 -233.68001 -233.68001 -0.050586533 0.069595422 -0.0075840372 -0.21377098 -233.68001 0 1606800 -233.68001 -233.68001 -0.0016806296 -0.0032680961 -0.0051123202 0.0033385275 -233.68001 0 1606900 -233.68001 -233.68001 -0.00023749546 -0.00038056049 -0.00047221724 0.00014029134 -233.68001 0 1607000 -233.68001 -233.68001 -2.8619801e-06 -6.7264283e-06 -1.442773e-05 1.2568218e-05 -233.68001 0 1607100 -233.68001 -233.68001 -8.4938401e-08 -7.1067397e-08 -1.1076668e-07 -7.2981128e-08 -233.68001 0 1607200 -233.68001 -233.68001 5.1092927e-09 6.4154734e-09 9.1115588e-09 -1.9915407e-10 -233.68001 0 1607299 -233.68001 -233.68001 3.1500604e-10 2.5456302e-10 4.5393028e-10 2.3652482e-10 -233.68001 0 Loop time of 13.3698 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 = -233.679218811 -233.680010427 -233.680010427 Force two-norm initial, final = 0.383721 1.69941e-12 Force max component initial, final = 0.349459 9.90985e-13 Final line search alpha, max atom move = 1 9.90985e-13 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.581 | 11.581 | 11.581 | 0.0 | 86.62 Neigh | 0.56132 | 0.56132 | 0.56132 | 0.0 | 4.20 Comm | 0.34904 | 0.34904 | 0.34904 | 0.0 | 2.61 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.042781 | 0.042781 | 0.042781 | 0.0 | 0.32 Other | | 0.8349 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27700 ave 27700 max 27700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27700 Ave neighs/atom = 238.793 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607299 -233.6086 -233.6086 67.308869 -32.548414 -41.810597 276.28562 -233.6086 0 1607300 -233.60871 -233.60871 -45.536492 -49.495374 -48.316187 -38.797916 -233.60871 0 1607400 -233.61073 -233.61073 0.69472709 3.5954012 3.1449804 -4.6562003 -233.61073 0 1607500 -233.61074 -233.61074 0.046535996 0.090548774 -0.071025495 0.12008471 -233.61074 0 1607600 -233.61074 -233.61074 0.011120018 -0.037991955 -0.0052913696 0.076643378 -233.61074 0 1607700 -233.61074 -233.61074 0.11520561 0.025725234 0.1923676 0.12752399 -233.61074 0 1607800 -233.61074 -233.61074 0.00041006876 0.00024754714 0.00031779292 0.00066486623 -233.61074 0 1607900 -233.61074 -233.61074 0.00010363877 -1.0627063e-06 0.0002190513 9.2927708e-05 -233.61074 0 1608000 -233.61074 -233.61074 2.2797274e-08 4.7616458e-08 4.4089942e-08 -2.331458e-08 -233.61074 0 1608100 -233.61074 -233.61074 9.8136677e-10 9.1060471e-10 3.529954e-09 -1.4964584e-09 -233.61074 0 1608187 -233.61074 -233.61074 -1.0470325e-10 3.2779847e-09 -8.4796744e-09 4.8875799e-09 -233.61074 0 Loop time of 12.474 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.608597898 -233.610743206 -233.610743206 Force two-norm initial, final = 0.632083 2.28811e-11 Force max component initial, final = 0.603122 1.85145e-11 Final line search alpha, max atom move = 1 1.85145e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.901 | 10.901 | 10.901 | 0.0 | 87.39 Neigh | 0.46945 | 0.46945 | 0.46945 | 0.0 | 3.76 Comm | 0.36512 | 0.36512 | 0.36512 | 0.0 | 2.93 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0018222 | 0.0018222 | 0.0018222 | 0.0 | 0.01 Other | | 0.7364 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27680 ave 27680 max 27680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27680 Ave neighs/atom = 238.621 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 : 1608187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608187 -233.51703 -233.51703 88.220389 -78.737885 -27.03742 370.43647 -233.51703 0 1608200 -233.52 -233.52 -78.826003 19.491464 -175.50357 -80.465904 -233.52 0 1608300 -233.52073 -233.52073 -2.41021 -0.7617707 -3.6195444 -2.8493149 -233.52073 0 1608400 -233.52073 -233.52073 0.70336499 1.68973 -0.37526358 0.79562859 -233.52073 0 1608500 -233.52073 -233.52073 -0.0058669221 -0.64226219 0.44079211 0.18386932 -233.52073 0 1608600 -233.52073 -233.52073 -0.093525732 -0.066375102 -0.18311858 -0.031083511 -233.52073 0 1608700 -233.52073 -233.52073 -0.00081451081 -0.0068239177 0.002761742 0.0016186433 -233.52073 0 1608800 -233.52073 -233.52073 -1.7973241e-06 4.4185132e-05 -0.00010038408 5.080698e-05 -233.52073 0 1608900 -233.52073 -233.52073 -3.078237e-08 -3.1047386e-06 8.4108106e-06 -5.3984191e-06 -233.52073 0 1608990 -233.52073 -233.52073 -9.898602e-10 -4.8463102e-10 -1.4111103e-09 -1.0738393e-09 -233.52073 0 Loop time of 11.2927 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.517025324 -233.520733461 -233.520733461 Force two-norm initial, final = 0.852085 8.49685e-12 Force max component initial, final = 0.80879 3.08159e-12 Final line search alpha, max atom move = 1 3.08159e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6971 | 9.6971 | 9.6971 | 0.0 | 85.87 Neigh | 0.52746 | 0.52746 | 0.52746 | 0.0 | 4.67 Comm | 0.20902 | 0.20902 | 0.20902 | 0.0 | 1.85 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.017951 | 0.017951 | 0.017951 | 0.0 | 0.16 Other | | 0.8408 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608990 -233.41306 -233.41306 104.74964 -108.14151 -11.132195 433.52263 -233.41306 0 1609000 -233.41689 -233.41689 -58.879541 -93.769146 -2.166434 -80.703043 -233.41689 0 1609100 -233.41794 -233.41794 -5.7601951 -1.8413772 -9.8803636 -5.5588445 -233.41794 0 1609200 -233.41797 -233.41797 0.93362014 1.8377646 -0.56100165 1.5240975 -233.41797 0 1609300 -233.41797 -233.41797 -0.23381235 -0.52957523 -0.34366635 0.17180454 -233.41797 0 1609400 -233.41797 -233.41797 -0.041316205 0.15272875 -0.48069602 0.20401866 -233.41797 0 1609500 -233.41797 -233.41797 -0.0055235498 0.004681298 0.0026930338 -0.023944981 -233.41797 0 1609600 -233.41797 -233.41797 -0.045522875 -0.067111097 -0.06189507 -0.0075624589 -233.41797 0 1609700 -233.41797 -233.41797 0.067134883 0.055203462 0.077197722 0.069003465 -233.41797 0 1609800 -233.41797 -233.41797 5.8634281e-05 0.00030285591 -0.00073068435 0.00060373128 -233.41797 0 1609900 -233.41797 -233.41797 1.3449343e-07 1.4161098e-07 -3.3064694e-07 5.9251627e-07 -233.41797 0 1610000 -233.41797 -233.41797 2.4776246e-09 1.7752101e-09 3.6986246e-09 1.9590392e-09 -233.41797 0 1610092 -233.41797 -233.41797 3.6705911e-09 -7.9379649e-09 8.5851581e-09 1.036458e-08 -233.41797 0 Loop time of 15.6126 on 1 procs for 1102 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.413064188 -233.417971715 -233.417971715 Force two-norm initial, final = 1.00241 3.52177e-11 Force max component initial, final = 0.94675 2.26311e-11 Final line search alpha, max atom move = 1 2.26311e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.397 | 13.397 | 13.397 | 0.0 | 85.81 Neigh | 0.85202 | 0.85202 | 0.85202 | 0.0 | 5.46 Comm | 0.43752 | 0.43752 | 0.43752 | 0.0 | 2.80 Output | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.00 Modify | 0.0022044 | 0.0022044 | 0.0022044 | 0.0 | 0.01 Other | | 0.9239 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 Neighbor list builds = 150 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610092 -233.30491 -233.30491 113.92637 -127.27813 0.18268226 468.87455 -233.30491 0 1610100 -233.30861 -233.30861 69.209796 -10.58049 166.29888 51.910994 -233.30861 0 1610200 -233.31032 -233.31032 3.4935073 7.2569871 8.16851 -4.9449751 -233.31032 0 1610300 -233.31038 -233.31038 -0.5740844 0.27535543 0.62933219 -2.6269408 -233.31038 0 1610400 -233.31038 -233.31038 0.1974777 0.26031361 0.49993868 -0.16781919 -233.31038 0 1610500 -233.31038 -233.31038 0.14530043 1.2538672 -0.089464499 -0.7285014 -233.31038 0 1610600 -233.31038 -233.31038 -0.063121736 -0.05853425 -0.12408001 -0.0067509532 -233.31038 0 1610700 -233.31038 -233.31038 -0.010051151 -0.0058393712 -0.0091653414 -0.015148741 -233.31038 0 1610800 -233.31038 -233.31038 1.3976719e-05 4.0807019e-05 5.9319428e-05 -5.8196289e-05 -233.31038 0 1610900 -233.31038 -233.31038 1.9835781e-08 -1.1556283e-07 1.4469322e-07 3.0376952e-08 -233.31038 0 1611000 -233.31038 -233.31038 -2.5230419e-08 -5.4890248e-08 -1.1568167e-08 -9.2328419e-09 -233.31038 0 1611100 -233.31038 -233.31038 2.2686565e-10 -2.2963385e-09 2.2746118e-09 7.0232358e-10 -233.31038 0 1611187 -233.31038 -233.31038 -1.1302022e-09 -1.271689e-09 -2.0996389e-09 -1.9278653e-11 -233.31038 0 Loop time of 15.6201 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 = -233.304914189 -233.310380273 -233.310380273 Force two-norm initial, final = 1.08846 7.17552e-12 Force max component initial, final = 1.02425 4.58774e-12 Final line search alpha, max atom move = 1 4.58774e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.388 | 13.388 | 13.388 | 0.0 | 85.71 Neigh | 0.89545 | 0.89545 | 0.89545 | 0.0 | 5.73 Comm | 0.36908 | 0.36908 | 0.36908 | 0.0 | 2.36 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0022571 | 0.0022571 | 0.0022571 | 0.0 | 0.01 Other | | 0.9647 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 162 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 : 1611187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611187 -233.19952 -233.19952 112.00333 -135.62096 6.0784526 465.55249 -233.19952 0 1611200 -233.20373 -233.20373 -15.005453 -37.298141 -17.152446 9.4342294 -233.20373 0 1611300 -233.20476 -233.20476 6.8542619 3.9596926 10.137895 6.4651984 -233.20476 0 1611400 -233.20485 -233.20485 -0.42003524 0.85452346 0.73900143 -2.8536306 -233.20485 0 1611500 -233.20485 -233.20485 -0.24107046 1.3897004 -0.8214984 -1.2914134 -233.20485 0 1611600 -233.20485 -233.20485 0.10458354 0.097361703 0.13044509 0.085943827 -233.20485 0 1611700 -233.20485 -233.20485 0.0075772149 -0.085949879 0.062563267 0.046118256 -233.20485 0 1611800 -233.20485 -233.20485 -0.067182139 -0.033910452 -0.087546456 -0.08008951 -233.20485 0 1611900 -233.20485 -233.20485 0.034148408 0.037601604 0.038582647 0.026260973 -233.20485 0 1612000 -233.20485 -233.20485 0.00033160247 -4.410113e-05 -0.0015372111 0.0025761197 -233.20485 0 1612100 -233.20485 -233.20485 -0.00013629133 -0.00015914417 -0.00023753977 -1.219006e-05 -233.20485 0 1612200 -233.20485 -233.20485 -1.2676424e-05 -2.4729821e-05 1.5756577e-05 -2.9056028e-05 -233.20485 0 1612300 -233.20485 -233.20485 1.2039582e-06 -2.1419057e-06 6.8990392e-06 -1.1452588e-06 -233.20485 0 1612400 -233.20485 -233.20485 2.0750309e-08 7.0929679e-09 3.7278938e-08 1.787902e-08 -233.20485 0 1612405 -233.20485 -233.20485 -2.4237428e-08 -3.08353e-08 -2.0779559e-08 -2.1097425e-08 -233.20485 0 Loop time of 17.3254 on 1 procs for 1218 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.199523934 -233.204852635 -233.204852635 Force two-norm initial, final = 1.0862 9.40045e-11 Force max component initial, final = 1.01732 6.74178e-11 Final line search alpha, max atom move = 1 6.74178e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.913 | 14.913 | 14.913 | 0.0 | 86.08 Neigh | 0.97076 | 0.97076 | 0.97076 | 0.0 | 5.60 Comm | 0.42556 | 0.42556 | 0.42556 | 0.0 | 2.46 Output | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.00 Modify | 0.0024374 | 0.0024374 | 0.0024374 | 0.0 | 0.01 Other | | 1.013 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 Neighbor list builds = 177 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 : 1612405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612405 -233.10201 -233.10201 106.57925 -131.30086 10.554818 440.4838 -233.10201 0 1612500 -233.10661 -233.10661 29.441722 26.804848 31.372419 30.147897 -233.10661 0 1612600 -233.10665 -233.10665 0.15063997 0.51593038 0.0029350731 -0.066945537 -233.10665 0 1612700 -233.10665 -233.10665 -0.0028117607 0.047274488 0.037815698 -0.093525468 -233.10665 0 1612800 -233.10665 -233.10665 0.00050704558 -0.0037688865 0.0085454227 -0.0032553995 -233.10665 0 1612900 -233.10665 -233.10665 2.8115358e-07 3.3019712e-05 4.4812031e-05 -7.6988282e-05 -233.10665 0 1613000 -233.10665 -233.10665 -7.9229326e-08 2.012249e-06 -1.3315057e-06 -9.184313e-07 -233.10665 0 1613100 -233.10665 -233.10665 -3.3401861e-08 -3.1811774e-08 8.3106903e-08 -1.5150071e-07 -233.10665 0 1613168 -233.10665 -233.10665 8.345851e-09 8.7864229e-10 -4.8733833e-09 2.9032294e-08 -233.10665 0 Loop time of 10.7729 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 = -233.102008216 -233.106648829 -233.106648829 Force two-norm initial, final = 1.02943 1.3864e-10 Force max component initial, final = 0.962855 6.3455e-11 Final line search alpha, max atom move = 1 6.3455e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5263 | 9.5263 | 9.5263 | 0.0 | 88.43 Neigh | 0.48951 | 0.48951 | 0.48951 | 0.0 | 4.54 Comm | 0.2474 | 0.2474 | 0.2474 | 0.0 | 2.30 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.0015292 | 0.0015292 | 0.0015292 | 0.0 | 0.01 Other | | 0.5079 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27638 ave 27638 max 27638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27638 Ave neighs/atom = 238.259 Neighbor list builds = 92 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 : 1613168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613168 -233.01571 -233.01571 96.928546 -120.32361 14.045907 397.06334 -233.01571 0 1613200 -233.01909 -233.01909 -8.8468676 -54.40802 36.705464 -8.838047 -233.01909 0 1613300 -233.0194 -233.0194 -7.6256068 -4.8384734 -12.209272 -5.829075 -233.0194 0 1613400 -233.01941 -233.01941 0.1120762 0.60575181 0.041122353 -0.31064558 -233.01941 0 1613500 -233.01941 -233.01941 0.17114377 0.27010911 0.039774885 0.20354732 -233.01941 0 1613600 -233.01941 -233.01941 -0.043853285 -0.029722244 0.022508383 -0.124346 -233.01941 0 1613700 -233.01941 -233.01941 -0.030904066 -0.0089549328 -0.088782643 0.0050253787 -233.01941 0 1613800 -233.01941 -233.01941 0.071571146 0.060840556 0.065947076 0.087925807 -233.01941 0 1613900 -233.01941 -233.01941 0.065009713 0.16424534 0.024954327 0.0058294708 -233.01941 0 1614000 -233.01941 -233.01941 0.00018002093 -0.005198885 0.0032327545 0.0025061933 -233.01941 0 1614094 -233.01941 -233.01941 1.0690065e-05 -5.100897e-05 4.9959312e-05 3.3119853e-05 -233.01941 0 Loop time of 12.9726 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.015708192 -233.019411445 -233.019411445 Force two-norm initial, final = 0.929139 2.44089e-07 Force max component initial, final = 0.868212 1.11586e-07 Final line search alpha, max atom move = 1 1.11586e-07 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.11 | 11.11 | 11.11 | 0.0 | 85.64 Neigh | 0.5516 | 0.5516 | 0.5516 | 0.0 | 4.25 Comm | 0.42878 | 0.42878 | 0.42878 | 0.0 | 3.31 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0018566 | 0.0018566 | 0.0018566 | 0.0 | 0.01 Other | | 0.8805 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27744 ave 27744 max 27744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27744 Ave neighs/atom = 239.172 Neighbor list builds = 104 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614094 -232.94316 -232.94316 82.217709 -105.37579 14.57415 337.45476 -232.94316 0 1614100 -232.94493 -232.94493 29.240042 57.676904 1.9102766 28.132946 -232.94493 0 1614200 -232.9458 -232.9458 4.5830645 3.5202426 5.2219958 5.0069551 -232.9458 0 1614300 -232.94581 -232.94581 0.14397911 0.092269623 0.27453086 0.065136858 -232.94581 0 1614400 -232.94581 -232.94581 -0.01748265 -0.24383286 0.084195442 0.10718947 -232.94581 0 1614500 -232.94581 -232.94581 0.020470423 0.017035815 0.019024437 0.025351017 -232.94581 0 1614600 -232.94581 -232.94581 4.5246089e-05 -0.00038118511 0.00033976412 0.00017715925 -232.94581 0 1614700 -232.94581 -232.94581 1.1788791e-07 -4.9847735e-07 1.4533198e-07 7.0680911e-07 -232.94581 0 1614794 -232.94581 -232.94581 -1.454074e-07 -2.5571699e-07 6.4497745e-09 -1.8695497e-07 -232.94581 0 Loop time of 10.0112 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 = -232.943155813 -232.945811248 -232.945811248 Force two-norm initial, final = 0.791757 6.95532e-10 Force max component initial, final = 0.738088 5.59524e-10 Final line search alpha, max atom move = 1 5.59524e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6574 | 8.6574 | 8.6574 | 0.0 | 86.48 Neigh | 0.49548 | 0.49548 | 0.49548 | 0.0 | 4.95 Comm | 0.39244 | 0.39244 | 0.39244 | 0.0 | 3.92 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0014167 | 0.0014167 | 0.0014167 | 0.0 | 0.01 Other | | 0.4642 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27733 ave 27733 max 27733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27733 Ave neighs/atom = 239.078 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 : 1614794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614794 -232.88592 -232.88592 66.144449 -81.608016 10.248845 269.79252 -232.88592 0 1614800 -232.88704 -232.88704 22.491385 48.142451 -1.6189273 20.950632 -232.88704 0 1614900 -232.8876 -232.8876 2.1510159 0.54507902 4.3492357 1.558733 -232.8876 0 1615000 -232.8876 -232.8876 -0.52307372 -0.45589991 -0.39380977 -0.71951149 -232.8876 0 1615100 -232.8876 -232.8876 0.40498864 0.22805646 0.50487436 0.4820351 -232.8876 0 1615200 -232.8876 -232.8876 0.2383242 0.29446535 0.28272562 0.13778163 -232.8876 0 1615300 -232.8876 -232.8876 -0.010423597 -0.02118518 0.0015330731 -0.011618685 -232.8876 0 1615400 -232.8876 -232.8876 -0.043971712 -0.050685442 -0.021160093 -0.060069601 -232.8876 0 1615500 -232.8876 -232.8876 0.0050638917 0.0059634744 0.003256775 0.0059714256 -232.8876 0 1615600 -232.8876 -232.8876 -9.7505639e-07 -2.3100592e-07 -5.6714192e-07 -2.1270213e-06 -232.8876 0 1615700 -232.8876 -232.8876 1.5848947e-08 2.1117927e-08 7.792978e-09 1.8635937e-08 -232.8876 0 1615708 -232.8876 -232.8876 -3.3046508e-08 -8.6302015e-08 -2.9224844e-08 1.6387333e-08 -232.8876 0 Loop time of 12.6567 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.885919048 -232.88760129 -232.88760129 Force two-norm initial, final = 0.631074 2.04806e-10 Force max component initial, final = 0.590244 1.88866e-10 Final line search alpha, max atom move = 1 1.88866e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.918 | 10.918 | 10.918 | 0.0 | 86.26 Neigh | 0.4123 | 0.4123 | 0.4123 | 0.0 | 3.26 Comm | 0.44267 | 0.44267 | 0.44267 | 0.0 | 3.50 Output | 0.020886 | 0.020886 | 0.020886 | 0.0 | 0.17 Modify | 0.0018249 | 0.0018249 | 0.0018249 | 0.0 | 0.01 Other | | 0.8613 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27742 ave 27742 max 27742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27742 Ave neighs/atom = 239.155 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 : 1615708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615708 -232.84486 -232.84486 46.318238 -62.902212 7.6675374 194.18939 -232.84486 0 1615800 -232.84572 -232.84572 2.1593722 5.8465805 4.5503113 -3.9187753 -232.84572 0 1615900 -232.84574 -232.84574 0.22427836 -0.26129617 -0.48069605 1.4148273 -232.84574 0 1616000 -232.84574 -232.84574 0.31713935 0.48058263 -0.79690855 1.267744 -232.84574 0 1616100 -232.84574 -232.84574 -0.00016496747 -0.0013504124 -0.0052727198 0.0061282297 -232.84574 0 1616200 -232.84574 -232.84574 -4.1005098e-06 -1.7661063e-05 -4.306044e-05 4.8419974e-05 -232.84574 0 1616300 -232.84574 -232.84574 1.071908e-05 -5.4812432e-05 2.7628047e-05 5.9341625e-05 -232.84574 0 1616400 -232.84574 -232.84574 3.3225779e-08 -1.0238334e-07 1.0018914e-07 1.0187153e-07 -232.84574 0 1616500 -232.84574 -232.84574 -7.856959e-09 -3.8768081e-08 -8.7113636e-10 1.606834e-08 -232.84574 0 1616600 -232.84574 -232.84574 -1.0015543e-08 -1.4717863e-08 7.2770969e-09 -2.2605862e-08 -232.84574 0 1616688 -232.84574 -232.84574 -5.5129145e-09 -8.9737581e-09 -8.5213729e-09 9.563874e-10 -232.84574 0 Loop time of 13.6977 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.844863308 -232.845739766 -232.845739766 Force two-norm initial, final = 0.45692 3.27248e-11 Force max component initial, final = 0.42493 1.96409e-11 Final line search alpha, max atom move = 1 1.96409e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.067 | 12.067 | 12.067 | 0.0 | 88.09 Neigh | 0.54982 | 0.54982 | 0.54982 | 0.0 | 4.01 Comm | 0.34989 | 0.34989 | 0.34989 | 0.0 | 2.55 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0019903 | 0.0019903 | 0.0019903 | 0.0 | 0.01 Other | | 0.7289 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27722 ave 27722 max 27722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27722 Ave neighs/atom = 238.983 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616688 -232.82054 -232.82054 30.909774 -34.742644 6.7719408 120.70003 -232.82054 0 1616700 -232.8208 -232.8208 -2.1334934 -1.9363805 -4.2859069 -0.1781927 -232.8208 0 1616800 -232.82087 -232.82087 -0.0059250339 -2.3939711 1.2101884 1.1660076 -232.82087 0 1616900 -232.82087 -232.82087 0.013404026 0.030697477 0.052753249 -0.043238649 -232.82087 0 1617000 -232.82087 -232.82087 -0.0044824765 -0.0053829283 0.00097194547 -0.0090364468 -232.82087 0 1617100 -232.82087 -232.82087 2.8784686e-05 4.0506682e-05 1.5408384e-05 3.0438991e-05 -232.82087 0 1617200 -232.82087 -232.82087 -2.9318153e-07 -1.1964692e-09 -1.0787409e-06 2.003928e-07 -232.82087 0 1617252 -232.82087 -232.82087 -1.0020886e-09 -2.0608684e-08 -1.468163e-08 3.2284048e-08 -232.82087 0 Loop time of 7.81577 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.820540445 -232.820866761 -232.820866761 Force two-norm initial, final = 0.281132 9.7786e-11 Force max component initial, final = 0.264158 7.06542e-11 Final line search alpha, max atom move = 1 7.06542e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7363 | 6.7363 | 6.7363 | 0.0 | 86.19 Neigh | 0.27376 | 0.27376 | 0.27376 | 0.0 | 3.50 Comm | 0.1728 | 0.1728 | 0.1728 | 0.0 | 2.21 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.01 Other | | 0.6315 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27549 ave 27549 max 27549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27549 Ave neighs/atom = 237.491 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 : 1617252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617252 -232.81317 -232.81317 10.212727 -6.6268542 -0.060395352 37.325429 -232.81317 0 1617300 -232.81321 -232.81321 0.5049481 0.20168298 -1.3098315 2.6229928 -232.81321 0 1617400 -232.81321 -232.81321 0.41197824 0.81624578 -0.33634635 0.7560353 -232.81321 0 1617500 -232.81321 -232.81321 0.46933416 0.52963896 0.091562745 0.78680077 -232.81321 0 1617600 -232.81321 -232.81321 0.28407456 0.57610733 0.082305912 0.19381045 -232.81321 0 1617700 -232.81321 -232.81321 -0.05207664 -0.077175543 -0.019401656 -0.059652721 -232.81321 0 1617800 -232.81321 -232.81321 -0.051224334 -0.06968087 -0.023346942 -0.060645191 -232.81321 0 1617900 -232.81321 -232.81321 -0.0022111522 -0.007787152 0.0049771151 -0.0038234196 -232.81321 0 1618000 -232.81321 -232.81321 -0.0070976515 -0.010003889 -0.0037727392 -0.0075163266 -232.81321 0 1618100 -232.81321 -232.81321 -2.495198e-08 1.6614365e-07 2.4940129e-07 -4.9040088e-07 -232.81321 0 1618200 -232.81321 -232.81321 -1.115467e-08 -6.60798e-09 -2.7007597e-08 1.5156745e-10 -232.81321 0 1618226 -232.81321 -232.81321 -1.0004245e-09 -7.1497496e-10 -2.3925005e-09 1.0620196e-10 -232.81321 0 Loop time of 13.151 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.813166161 -232.813208988 -232.813208988 Force two-norm initial, final = 0.0854119 6.681e-12 Force max component initial, final = 0.0816965 5.23677e-12 Final line search alpha, max atom move = 1 5.23677e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.699 | 11.699 | 11.699 | 0.0 | 88.96 Neigh | 0.071222 | 0.071222 | 0.071222 | 0.0 | 0.54 Comm | 0.307 | 0.307 | 0.307 | 0.0 | 2.33 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.059052 | 0.059052 | 0.059052 | 0.0 | 0.45 Other | | 1.014 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27712 ave 27712 max 27712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27712 Ave neighs/atom = 238.897 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 : 1618226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618226 -232.82286 -232.82286 -11.328755 14.055049 -5.8527035 -42.188609 -232.82286 0 1618300 -232.82292 -232.82292 0.82294658 0.79013812 1.2499613 0.42874032 -232.82292 0 1618400 -232.82292 -232.82292 -0.063828781 -0.23488078 0.066731245 -0.023336807 -232.82292 0 1618500 -232.82292 -232.82292 0.14910682 0.069084674 0.21877078 0.159465 -232.82292 0 1618600 -232.82292 -232.82292 -0.044069997 -0.03707959 -0.054737643 -0.04039276 -232.82292 0 1618700 -232.82292 -232.82292 -0.0094499998 0.013415216 -0.021277088 -0.020488127 -232.82292 0 1618800 -232.82292 -232.82292 -0.002284977 -0.0027869938 -0.0037190793 -0.00034885797 -232.82292 0 1618900 -232.82292 -232.82292 -0.011197558 -0.012503776 -0.0042049825 -0.016883916 -232.82292 0 1619000 -232.82292 -232.82292 9.4575019e-05 0.00038478249 0.00040957964 -0.00051063707 -232.82292 0 1619100 -232.82292 -232.82292 -6.8457989e-08 1.1381121e-08 -5.0884405e-08 -1.6587068e-07 -232.82292 0 1619185 -232.82292 -232.82292 -1.5512179e-09 -6.7168737e-10 -3.7180801e-09 -2.6388625e-10 -232.82292 0 Loop time of 12.9285 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.822858821 -232.822917095 -232.822917095 Force two-norm initial, final = 0.101093 9.4147e-12 Force max component initial, final = 0.0923437 8.13807e-12 Final line search alpha, max atom move = 1 8.13807e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.704 | 11.704 | 11.704 | 0.0 | 90.53 Neigh | 0.16517 | 0.16517 | 0.16517 | 0.0 | 1.28 Comm | 0.28203 | 0.28203 | 0.28203 | 0.0 | 2.18 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0019188 | 0.0019188 | 0.0019188 | 0.0 | 0.01 Other | | 0.7746 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27723 ave 27723 max 27723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27723 Ave neighs/atom = 238.991 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 : 1619185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619185 -232.84954 -232.84954 -31.601725 39.266989 -6.9972262 -127.07494 -232.84954 0 1619200 -232.84985 -232.84985 -1.3734712 -6.7450966 0.99920255 1.6254803 -232.84985 0 1619300 -232.84992 -232.84992 3.2947426 0.14595748 6.0937757 3.6444946 -232.84992 0 1619400 -232.84992 -232.84992 0.48562105 0.57283381 0.30523315 0.57879619 -232.84992 0 1619500 -232.84992 -232.84992 0.130245 0.15054653 0.1352522 0.10493626 -232.84992 0 1619600 -232.84992 -232.84992 -0.092342614 -0.25647801 0.11995604 -0.14050586 -232.84992 0 1619700 -232.84992 -232.84992 -0.012390903 -0.018620563 -0.0038073619 -0.014744784 -232.84992 0 1619800 -232.84992 -232.84992 -0.0086821021 -0.022632598 0.0026714635 -0.0060851719 -232.84992 0 1619900 -232.84992 -232.84992 -0.0063722088 -0.011877469 -0.02014922 0.012910063 -232.84992 0 1620000 -232.84992 -232.84992 -5.2692106e-06 2.686118e-05 1.1853522e-05 -5.4522334e-05 -232.84992 0 1620100 -232.84992 -232.84992 -3.7181799e-08 -2.6244356e-08 -3.2533636e-08 -5.2767404e-08 -232.84992 0 1620200 -232.84992 -232.84992 1.1423172e-09 5.1291458e-10 2.5307258e-09 3.8331109e-10 -232.84992 0 1620259 -232.84992 -232.84992 -1.7256587e-09 1.6560932e-09 -2.7414882e-09 -4.0915811e-09 -232.84992 0 Loop time of 14.6625 on 1 procs for 1074 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.849538476 -232.849919486 -232.849919486 Force two-norm initial, final = 0.297676 1.27918e-11 Force max component initial, final = 0.278135 8.95561e-12 Final line search alpha, max atom move = 1 8.95561e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.94 | 12.94 | 12.94 | 0.0 | 88.25 Neigh | 0.24256 | 0.24256 | 0.24256 | 0.0 | 1.65 Comm | 0.37216 | 0.37216 | 0.37216 | 0.0 | 2.54 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.00 Modify | 0.0021768 | 0.0021768 | 0.0021768 | 0.0 | 0.01 Other | | 1.105 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27751 ave 27751 max 27751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27751 Ave neighs/atom = 239.233 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 : 1620259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620259 -232.89295 -232.89295 -45.991927 63.575366 -7.0463093 -194.50484 -232.89295 0 1620300 -232.89384 -232.89384 -11.15754 -1.7770688 -20.98565 -10.709901 -232.89384 0 1620400 -232.89389 -232.89389 -0.3851543 -0.27550173 -0.43307855 -0.44688261 -232.89389 0 1620500 -232.89389 -232.89389 -0.088757116 0.0097925199 0.22651319 -0.50257706 -232.89389 0 1620600 -232.89389 -232.89389 0.020038317 0.012059509 -0.25958037 0.30763581 -232.89389 0 1620700 -232.89389 -232.89389 -0.075277094 -0.072047734 -0.091232193 -0.062551356 -232.89389 0 1620800 -232.89389 -232.89389 -0.0032626472 -0.005463365 -0.024566539 0.020241962 -232.89389 0 1620900 -232.89389 -232.89389 0.0062487667 0.014458793 0.020301975 -0.016014467 -232.89389 0 1621000 -232.89389 -232.89389 0.00018600729 -0.00046241037 0.00099094975 2.9482481e-05 -232.89389 0 1621100 -232.89389 -232.89389 -7.379138e-08 -4.3913234e-07 5.1133392e-07 -2.9357573e-07 -232.89389 0 1621200 -232.89389 -232.89389 -4.4489074e-09 -3.871398e-09 -4.4069057e-09 -5.0684185e-09 -232.89389 0 1621226 -232.89389 -232.89389 3.8158793e-09 -1.982262e-08 4.9604464e-08 -1.8334206e-08 -232.89389 0 Loop time of 13.2486 on 1 procs for 967 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.892951132 -232.893892122 -232.893892122 Force two-norm initial, final = 0.458131 1.24448e-10 Force max component initial, final = 0.425679 1.08547e-10 Final line search alpha, max atom move = 1 1.08547e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.631 | 11.631 | 11.631 | 0.0 | 87.79 Neigh | 0.30452 | 0.30452 | 0.30452 | 0.0 | 2.30 Comm | 0.23599 | 0.23599 | 0.23599 | 0.0 | 1.78 Output | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.00 Modify | 0.022335 | 0.022335 | 0.022335 | 0.0 | 0.17 Other | | 1.054 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27780 ave 27780 max 27780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27780 Ave neighs/atom = 239.483 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 : 1621226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621226 -232.95245 -232.95245 -63.495646 83.842878 -9.1938186 -265.136 -232.95245 0 1621300 -232.95415 -232.95415 -10.682351 -14.019495 -7.7203252 -10.307234 -232.95415 0 1621400 -232.95418 -232.95418 -1.7239685 -3.4262088 0.0044099715 -1.7501067 -232.95418 0 1621500 -232.95418 -232.95418 0.0029933556 -0.17604155 0.34049431 -0.15547269 -232.95418 0 1621600 -232.95418 -232.95418 -0.078033745 -0.033145099 -0.12011806 -0.080838072 -232.95418 0 1621700 -232.95418 -232.95418 -0.012072665 0.055040703 -0.030981674 -0.060277024 -232.95418 0 1621800 -232.95418 -232.95418 -0.0034205438 0.0048565588 -0.010582698 -0.0045354925 -232.95418 0 1621900 -232.95418 -232.95418 -0.0012503187 -0.01053115 0.012439102 -0.0056589072 -232.95418 0 1622000 -232.95418 -232.95418 -0.00016590944 -0.00069687929 -0.00064711655 0.00084626752 -232.95418 0 1622100 -232.95418 -232.95418 -5.5107151e-05 -5.7685704e-05 -5.011661e-05 -5.7519138e-05 -232.95418 0 1622200 -232.95418 -232.95418 -4.0863938e-10 5.4815072e-07 -4.3390276e-07 -1.1547388e-07 -232.95418 0 1622281 -232.95418 -232.95418 3.1495672e-09 -3.1361881e-08 2.2764399e-08 1.8046184e-08 -232.95418 0 Loop time of 14.8222 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.952454768 -232.954182927 -232.954182927 Force two-norm initial, final = 0.62232 9.48609e-11 Force max component initial, final = 0.580163 6.86037e-11 Final line search alpha, max atom move = 1 6.86037e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.746 | 12.746 | 12.746 | 0.0 | 86.00 Neigh | 0.65775 | 0.65775 | 0.65775 | 0.0 | 4.44 Comm | 0.34807 | 0.34807 | 0.34807 | 0.0 | 2.35 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0021145 | 0.0021145 | 0.0021145 | 0.0 | 0.01 Other | | 1.067 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27794 ave 27794 max 27794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27794 Ave neighs/atom = 239.603 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622281 -233.02697 -233.02697 -80.999433 98.114913 -12.251009 -328.8622 -233.02697 0 1622300 -233.02924 -233.02924 -25.373963 -20.773941 -8.5743221 -46.773625 -233.02924 0 1622400 -233.02963 -233.02963 0.79905452 6.7077957 -1.4003614 -2.9102707 -233.02963 0 1622500 -233.02966 -233.02966 0.097114999 0.016992159 0.1131609 0.16119194 -233.02966 0 1622600 -233.02966 -233.02966 0.84002379 0.89885346 1.433698 0.18751986 -233.02966 0 1622700 -233.02966 -233.02966 -0.12515986 -0.13213037 -0.14176927 -0.10157995 -233.02966 0 1622800 -233.02966 -233.02966 -0.081600376 -0.10798325 -0.062267735 -0.074550147 -233.02966 0 1622900 -233.02966 -233.02966 -0.0081756139 -0.0088637196 -0.0030727151 -0.012590407 -233.02966 0 1623000 -233.02966 -233.02966 -0.0042572119 -0.00051698292 -0.0090610935 -0.0031935593 -233.02966 0 1623100 -233.02966 -233.02966 6.320359e-07 -0.00014342322 -7.2155456e-05 0.00021747479 -233.02966 0 1623200 -233.02966 -233.02966 4.3435798e-08 3.9294317e-08 9.2360251e-08 -1.347175e-09 -233.02966 0 1623300 -233.02966 -233.02966 -2.2953521e-08 -2.9981714e-08 -4.171118e-08 2.83233e-09 -233.02966 0 1623361 -233.02966 -233.02966 -1.8815136e-10 -2.795625e-10 -2.8317483e-10 -1.7167657e-12 -233.02966 0 Loop time of 15.1989 on 1 procs for 1080 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.026971362 -233.029657076 -233.029657076 Force two-norm initial, final = 0.768137 1.66931e-12 Force max component initial, final = 0.719457 6.19386e-13 Final line search alpha, max atom move = 1 6.19386e-13 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.221 | 13.221 | 13.221 | 0.0 | 86.98 Neigh | 0.69579 | 0.69579 | 0.69579 | 0.0 | 4.58 Comm | 0.45197 | 0.45197 | 0.45197 | 0.0 | 2.97 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.00 Modify | 0.0021696 | 0.0021696 | 0.0021696 | 0.0 | 0.01 Other | | 0.8279 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27794 ave 27794 max 27794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27794 Ave neighs/atom = 239.603 Neighbor list builds = 135 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 : 1623361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623361 -233.11494 -233.11494 -90.339964 113.88258 -10.998315 -373.90416 -233.11494 0 1623400 -233.11832 -233.11832 25.400607 20.683701 33.574553 21.943567 -233.11832 0 1623500 -233.11859 -233.11859 0.77164267 0.027168782 0.52439234 1.7633669 -233.11859 0 1623600 -233.11859 -233.11859 0.70498523 1.1046846 0.73853464 0.27173639 -233.11859 0 1623700 -233.11859 -233.11859 -0.33383595 -0.36399945 -1.0267947 0.38928635 -233.11859 0 1623800 -233.11859 -233.11859 -0.062196916 -0.11663364 -0.075785653 0.0058285488 -233.11859 0 1623900 -233.11859 -233.11859 0.002580294 0.012417644 0.0014535023 -0.0061302642 -233.11859 0 1624000 -233.11859 -233.11859 -0.00020486294 -0.00028174892 -0.0041943563 0.0038615164 -233.11859 0 1624100 -233.11859 -233.11859 -3.1656143e-07 2.110314e-05 -2.4353482e-05 2.3006573e-06 -233.11859 0 1624200 -233.11859 -233.11859 2.364536e-08 1.8696357e-08 2.4592284e-08 2.7647439e-08 -233.11859 0 1624300 -233.11859 -233.11859 9.7926867e-11 -1.62875e-09 -3.8945364e-09 5.817067e-09 -233.11859 0 1624400 -233.11859 -233.11859 -4.0032717e-10 -4.1637672e-09 -3.3719695e-08 3.668248e-08 -233.11859 0 1624487 -233.11859 -233.11859 -8.9972125e-12 3.4784192e-09 -1.68336e-09 -1.8220509e-09 -233.11859 0 Loop time of 15.6816 on 1 procs for 1126 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.114943885 -233.118594183 -233.118594183 Force two-norm initial, final = 0.875195 1.0228e-11 Force max component initial, final = 0.817781 7.60425e-12 Final line search alpha, max atom move = 1 7.60425e-12 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.739 | 13.739 | 13.739 | 0.0 | 87.61 Neigh | 0.62334 | 0.62334 | 0.62334 | 0.0 | 3.97 Comm | 0.43224 | 0.43224 | 0.43224 | 0.0 | 2.76 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.039029 | 0.039029 | 0.039029 | 0.0 | 0.25 Other | | 0.8474 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27660 ave 27660 max 27660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27660 Ave neighs/atom = 238.448 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624487 -233.2137 -233.2137 -99.88643 121.81042 -10.121001 -411.34871 -233.2137 0 1624500 -233.21733 -233.21733 9.2897776 3.1639064 6.1195748 18.585851 -233.21733 0 1624600 -233.21813 -233.21813 -7.2955169 -19.897037 -13.693407 11.703894 -233.21813 0 1624700 -233.21818 -233.21818 -4.2098252 -5.9439977 -3.0208394 -3.6646386 -233.21818 0 1624800 -233.21819 -233.21819 -0.0078636913 -0.2259919 -0.066997056 0.26939789 -233.21819 0 1624900 -233.21819 -233.21819 0.089749314 -0.34411926 0.48722469 0.12614251 -233.21819 0 1625000 -233.21819 -233.21819 -0.0016336549 -0.0018759668 -0.0027074954 -0.00031750257 -233.21819 0 1625079 -233.21819 -233.21819 8.6499662e-05 0.0001130947 3.8354675e-05 0.00010804961 -233.21819 0 Loop time of 9.37908 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 = -233.213695618 -233.218186179 -233.218186179 Force two-norm initial, final = 0.960704 4.24965e-07 Force max component initial, final = 0.899407 2.47153e-07 Final line search alpha, max atom move = 1 2.47153e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1763 | 7.1763 | 7.1763 | 0.0 | 76.51 Neigh | 1.2838 | 1.2838 | 1.2838 | 0.0 | 13.69 Comm | 0.30825 | 0.30825 | 0.30825 | 0.0 | 3.29 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.021592 | 0.021592 | 0.021592 | 0.0 | 0.23 Other | | 0.589 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 252 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625079 -233.31932 -233.31932 -105.16321 121.74027 -8.0914915 -429.13842 -233.31932 0 1625100 -233.32365 -233.32365 -74.265681 -97.05708 -44.158822 -81.581142 -233.32365 0 1625200 -233.32431 -233.32431 -2.9656567 -3.5692561 -2.7299523 -2.5977617 -233.32431 0 1625300 -233.32434 -233.32434 -0.064436166 -0.20490594 0.090143786 -0.078546349 -233.32434 0 1625400 -233.32435 -233.32435 0.72443831 0.2881449 1.3125152 0.57265486 -233.32435 0 1625500 -233.32435 -233.32435 -0.0037846402 -0.013318156 0.00018111723 0.001783118 -233.32435 0 1625600 -233.32435 -233.32435 -0.0032958106 -0.0066427695 -0.0060553502 0.0028106878 -233.32435 0 1625700 -233.32435 -233.32435 -1.1639143e-05 -1.376545e-05 1.3919758e-06 -2.2543953e-05 -233.32435 0 1625738 -233.32435 -233.32435 -2.5296241e-07 -2.9249132e-07 -1.6562792e-07 -3.0076799e-07 -233.32435 0 Loop time of 9.59775 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.319322473 -233.324345224 -233.324345224 Force two-norm initial, final = 0.999286 2.5079e-09 Force max component initial, final = 0.938006 6.57501e-10 Final line search alpha, max atom move = 1 6.57501e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9956 | 7.9956 | 7.9956 | 0.0 | 83.31 Neigh | 0.93616 | 0.93616 | 0.93616 | 0.0 | 9.75 Comm | 0.29505 | 0.29505 | 0.29505 | 0.0 | 3.07 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.01 Other | | 0.3694 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 146 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 : 1625738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625738 -233.42647 -233.42647 -105.89355 111.65764 1.2620394 -430.60034 -233.42647 0 1625800 -233.43141 -233.43141 3.2615847 -12.843512 21.169486 1.4587808 -233.43141 0 1625900 -233.43158 -233.43158 -1.5501685 -1.2401654 -1.3253172 -2.0850228 -233.43158 0 1626000 -233.43158 -233.43158 -0.75489565 -0.26203574 -0.72729775 -1.2753534 -233.43158 0 1626100 -233.43158 -233.43158 0.16149323 0.14811554 0.12982488 0.20653926 -233.43158 0 1626200 -233.43158 -233.43158 -0.010973212 0.018371393 -0.045759101 -0.005531929 -233.43158 0 1626300 -233.43158 -233.43158 -0.0048641711 -0.0030040919 -0.019649208 0.0080607862 -233.43158 0 1626371 -233.43158 -233.43158 0.00063848889 -0.0014775783 0.0009338769 0.0024591681 -233.43158 0 Loop time of 8.92494 on 1 procs for 633 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.42647139 -233.431578433 -233.431578433 Force two-norm initial, final = 0.99643 9.57897e-06 Force max component initial, final = 0.940897 5.3743e-06 Final line search alpha, max atom move = 1 5.3743e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6532 | 7.6532 | 7.6532 | 0.0 | 85.75 Neigh | 0.40763 | 0.40763 | 0.40763 | 0.0 | 4.57 Comm | 0.23647 | 0.23647 | 0.23647 | 0.0 | 2.65 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0012841 | 0.0012841 | 0.0012841 | 0.0 | 0.01 Other | | 0.6261 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626371 -233.5284 -233.5284 -96.762986 93.581995 11.963792 -395.83475 -233.5284 0 1626400 -233.53253 -233.53253 -12.725592 7.4880221 -0.043961114 -45.620837 -233.53253 0 1626500 -233.53291 -233.53291 0.15184276 1.095581 -1.4532295 0.8131768 -233.53291 0 1626600 -233.53293 -233.53293 0.13231658 0.28448614 -0.26747754 0.37994114 -233.53293 0 1626700 -233.53293 -233.53293 0.26293702 0.29719051 0.013319199 0.47830136 -233.53293 0 1626770 -233.53293 -233.53293 0.0081267577 -0.010205509 -0.00088801044 0.035473793 -233.53293 0 Loop time of 5.93839 on 1 procs for 399 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.528400691 -233.532927462 -233.532927462 Force two-norm initial, final = 0.912504 9.7111e-05 Force max component initial, final = 0.864659 7.75009e-05 Final line search alpha, max atom move = 1 7.75009e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8846 | 4.8846 | 4.8846 | 0.0 | 82.26 Neigh | 0.52312 | 0.52312 | 0.52312 | 0.0 | 8.81 Comm | 0.1802 | 0.1802 | 0.1802 | 0.0 | 3.03 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.01 Other | | 0.3495 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 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 : 1626770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626770 -233.61717 -233.61717 -82.28753 65.126184 25.604767 -337.59354 -233.61717 0 1626800 -233.62021 -233.62021 4.7022251 2.1191103 -13.909227 25.896792 -233.62021 0 1626900 -233.62049 -233.62049 -1.8263106 -2.4962943 -0.95962909 -2.0230083 -233.62049 0 1627000 -233.6205 -233.6205 -0.16084824 -0.97176582 0.94292119 -0.45370008 -233.6205 0 1627100 -233.6205 -233.6205 -0.047783852 0.14636737 -0.088326821 -0.20139211 -233.6205 0 1627200 -233.6205 -233.6205 -0.042976545 -0.015831605 -0.050229787 -0.062868244 -233.6205 0 1627300 -233.6205 -233.6205 -0.0008397265 -0.0018130787 -0.00051560064 -0.00019050011 -233.6205 0 1627400 -233.6205 -233.6205 8.4499901e-08 -1.1727536e-06 -1.181909e-05 1.3245344e-05 -233.6205 0 1627500 -233.6205 -233.6205 -9.5576739e-08 4.1580598e-07 1.7413904e-07 -8.7667524e-07 -233.6205 0 1627541 -233.6205 -233.6205 2.8492379e-08 2.3898006e-07 1.5278053e-07 -3.0628346e-07 -233.6205 0 Loop time of 10.7537 on 1 procs for 771 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.617171308 -233.620503128 -233.620503128 Force two-norm initial, final = 0.773699 9.17137e-10 Force max component initial, final = 0.737224 6.68953e-10 Final line search alpha, max atom move = 1 6.68953e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2315 | 9.2315 | 9.2315 | 0.0 | 85.84 Neigh | 0.48897 | 0.48897 | 0.48897 | 0.0 | 4.55 Comm | 0.26863 | 0.26863 | 0.26863 | 0.0 | 2.50 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.0015652 | 0.0015652 | 0.0015652 | 0.0 | 0.01 Other | | 0.7628 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27658 ave 27658 max 27658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27658 Ave neighs/atom = 238.431 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 : 1627541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627541 -233.68444 -233.68444 -63.886986 22.846398 40.518636 -255.02599 -233.68444 0 1627600 -233.68616 -233.68616 2.6723015 -10.895361 -5.0596909 23.971956 -233.68616 0 1627700 -233.6863 -233.6863 -2.5496505 -2.4718691 1.9682927 -7.1453751 -233.6863 0 1627800 -233.68634 -233.68634 0.37172144 -0.14208363 0.9899597 0.26728825 -233.68634 0 1627900 -233.68634 -233.68634 -0.029319761 0.070004278 -0.094398866 -0.063564694 -233.68634 0 1628000 -233.68634 -233.68634 0.033958728 -0.024334916 0.06152704 0.06468406 -233.68634 0 1628100 -233.68634 -233.68634 0.016993727 0.030995733 -0.027109496 0.047094944 -233.68634 0 1628200 -233.68634 -233.68634 0.00039499321 -7.2931894e-05 0.00038188407 0.00087602746 -233.68634 0 1628300 -233.68634 -233.68634 -3.3706194e-07 -1.1470504e-06 1.5185956e-07 -1.5994971e-08 -233.68634 0 1628400 -233.68634 -233.68634 2.709297e-09 1.8954039e-08 1.3221025e-09 -1.214825e-08 -233.68634 0 1628408 -233.68634 -233.68634 3.9022779e-09 -2.3947166e-08 1.0053489e-08 2.560051e-08 -233.68634 0 Loop time of 13.067 on 1 procs for 867 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.684435755 -233.686337339 -233.686337339 Force two-norm initial, final = 0.581851 8.278e-11 Force max component initial, final = 0.556789 5.58994e-11 Final line search alpha, max atom move = 1 5.58994e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.695 | 10.695 | 10.695 | 0.0 | 81.85 Neigh | 1.3897 | 1.3897 | 1.3897 | 0.0 | 10.64 Comm | 0.34405 | 0.34405 | 0.34405 | 0.0 | 2.63 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.00 Modify | 0.0017402 | 0.0017402 | 0.0017402 | 0.0 | 0.01 Other | | 0.6359 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27674 ave 27674 max 27674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27674 Ave neighs/atom = 238.569 Neighbor list builds = 268 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628408 -233.72346 -233.72346 -37.617159 -21.44517 55.408007 -146.81431 -233.72346 0 1628500 -233.72411 -233.72411 1.5170708 0.60794394 -1.0591972 5.0024657 -233.72411 0 1628600 -233.72411 -233.72411 -0.48306042 -0.032938491 -0.52304613 -0.89319663 -233.72411 0 1628700 -233.72412 -233.72412 0.23426416 0.13598097 0.064632566 0.50217893 -233.72412 0 1628800 -233.72412 -233.72412 0.13390804 0.38209847 -0.37828519 0.39791082 -233.72412 0 1628900 -233.72412 -233.72412 0.22044375 0.20770305 0.43922805 0.014400137 -233.72412 0 1629000 -233.72412 -233.72412 0.011234059 -0.0023639129 0.041461482 -0.0053953921 -233.72412 0 1629100 -233.72412 -233.72412 0.075358156 0.083219307 0.17856978 -0.035714621 -233.72412 0 1629200 -233.72412 -233.72412 1.3133464e-05 8.9738811e-05 -8.6287541e-05 3.5949121e-05 -233.72412 0 1629221 -233.72412 -233.72412 -0.0016876129 -0.0017407525 -0.0012537195 -0.0020683666 -233.72412 0 Loop time of 11.1081 on 1 procs for 813 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 = -233.723463262 -233.72411779 -233.72411779 Force two-norm initial, final = 0.354723 6.51021e-06 Force max component initial, final = 0.32048 4.51534e-06 Final line search alpha, max atom move = 1 4.51534e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7702 | 9.7702 | 9.7702 | 0.0 | 87.96 Neigh | 0.24616 | 0.24616 | 0.24616 | 0.0 | 2.22 Comm | 0.23485 | 0.23485 | 0.23485 | 0.0 | 2.11 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0016358 | 0.0016358 | 0.0016358 | 0.0 | 0.01 Other | | 0.855 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27671 ave 27671 max 27671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27671 Ave neighs/atom = 238.543 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 : 1629221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629221 -233.73114 -233.73114 -6.7234432 -70.853149 73.227876 -22.545056 -233.73114 0 1629300 -233.73121 -233.73121 2.1804537 0.46934003 2.2626277 3.8093935 -233.73121 0 1629400 -233.73121 -233.73121 -0.19729589 1.3928202 -0.8730442 -1.1116636 -233.73121 0 1629500 -233.73121 -233.73121 -0.30031754 0.092619711 -0.36794206 -0.62563028 -233.73121 0 1629600 -233.73121 -233.73121 0.055731435 0.311256 -0.08865739 -0.055404309 -233.73121 0 1629700 -233.73121 -233.73121 0.053580969 0.051003643 0.061838607 0.047900656 -233.73121 0 1629800 -233.73121 -233.73121 0.002779271 0.00077062805 -0.0009033976 0.0084705825 -233.73121 0 1629881 -233.73121 -233.73121 -1.2348746e-05 -7.6230762e-05 0.0002377391 -0.00019855457 -233.73121 0 Loop time of 8.89025 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 = -233.73113658 -233.73120968 -233.73120968 Force two-norm initial, final = 0.228935 7.14708e-07 Force max component initial, final = 0.159833 5.18833e-07 Final line search alpha, max atom move = 1 5.18833e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8712 | 7.8712 | 7.8712 | 0.0 | 88.54 Neigh | 0.13406 | 0.13406 | 0.13406 | 0.0 | 1.51 Comm | 0.37594 | 0.37594 | 0.37594 | 0.0 | 4.23 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.01 Other | | 0.5075 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27639 ave 27639 max 27639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27639 Ave neighs/atom = 238.267 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 : 1629881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629881 -233.70896 -233.70896 19.793554 -113.26421 84.772704 87.872173 -233.70896 0 1629900 -233.70921 -233.70921 12.938594 -1.2363105 7.0474896 33.004604 -233.70921 0 1630000 -233.70925 -233.70925 -1.2894118 -1.6672291 -1.9147342 -0.28627217 -233.70925 0 1630100 -233.70925 -233.70925 -0.34810098 -1.6188486 -0.093456563 0.66800219 -233.70925 0 1630200 -233.70925 -233.70925 0.12755417 -1.3894987 1.7943184 -0.022157191 -233.70925 0 1630300 -233.70925 -233.70925 -0.0043573981 0.002523833 -0.017452348 0.0018563206 -233.70925 0 1630400 -233.70925 -233.70925 -0.0013151276 -0.00071224818 -0.0015351638 -0.0016979708 -233.70925 0 1630500 -233.70925 -233.70925 -5.9630687e-06 6.7341414e-06 -1.6034909e-05 -8.5884386e-06 -233.70925 0 1630600 -233.70925 -233.70925 -1.0684978e-08 -2.9361564e-08 -1.596376e-07 1.5694423e-07 -233.70925 0 1630668 -233.70925 -233.70925 -3.9468284e-09 -5.8933632e-09 -5.3915384e-09 -5.5558351e-10 -233.70925 0 Loop time of 10.7102 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.708958145 -233.709252846 -233.709252846 Force two-norm initial, final = 0.366932 1.85542e-11 Force max component initial, final = 0.247215 1.28666e-11 Final line search alpha, max atom move = 1 1.28666e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4415 | 9.4415 | 9.4415 | 0.0 | 88.15 Neigh | 0.19929 | 0.19929 | 0.19929 | 0.0 | 1.86 Comm | 0.30284 | 0.30284 | 0.30284 | 0.0 | 2.83 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.021967 | 0.021967 | 0.021967 | 0.0 | 0.21 Other | | 0.7442 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27628 ave 27628 max 27628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27628 Ave neighs/atom = 238.172 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 : 1630668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630668 -233.66267 -233.66267 45.838194 -141.73526 92.742863 186.50698 -233.66267 0 1630700 -233.66361 -233.66361 -8.3638776 -16.04805 -1.053507 -7.9900754 -233.66361 0 1630800 -233.6637 -233.6637 -0.27550324 1.0093562 -0.04548307 -1.7903828 -233.6637 0 1630900 -233.6637 -233.6637 0.14703984 -0.1737711 0.57123047 0.04366015 -233.6637 0 1631000 -233.6637 -233.6637 0.26881785 0.26656017 -0.080827319 0.62072069 -233.6637 0 1631100 -233.6637 -233.6637 -0.00051355768 0.19315126 0.19426943 -0.38896137 -233.6637 0 1631200 -233.6637 -233.6637 -0.0057445187 -0.018185412 0.0039690901 -0.0030172339 -233.6637 0 1631300 -233.6637 -233.6637 -0.00051875169 -0.00067270272 -0.00075488048 -0.00012867187 -233.6637 0 1631400 -233.6637 -233.6637 1.7100146e-07 5.7113466e-05 3.6798885e-05 -9.3399347e-05 -233.6637 0 1631487 -233.6637 -233.6637 1.6779715e-08 6.2393698e-09 2.2795107e-08 2.1304667e-08 -233.6637 0 Loop time of 11.2307 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 = -233.662666586 -233.663698996 -233.663698996 Force two-norm initial, final = 0.558865 7.09014e-11 Force max component initial, final = 0.407103 4.97537e-11 Final line search alpha, max atom move = 1 4.97537e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8262 | 9.8262 | 9.8262 | 0.0 | 87.49 Neigh | 0.31465 | 0.31465 | 0.31465 | 0.0 | 2.80 Comm | 0.37951 | 0.37951 | 0.37951 | 0.0 | 3.38 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0016701 | 0.0016701 | 0.0016701 | 0.0 | 0.01 Other | | 0.7084 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27616 ave 27616 max 27616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27616 Ave neighs/atom = 238.069 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 : 1631487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631487 -233.60007 -233.60007 65.048529 -158.19424 96.064751 257.27507 -233.60007 0 1631500 -233.60152 -233.60152 -0.35994655 16.050066 -1.2446089 -15.885297 -233.60152 0 1631600 -233.6019 -233.6019 0.66588624 6.6693885 3.0734738 -7.7452036 -233.6019 0 1631700 -233.6019 -233.6019 0.86595354 2.6933062 -0.29302615 0.19758061 -233.6019 0 1631800 -233.60191 -233.60191 -0.71012969 -0.43924691 -1.5805104 -0.1106318 -233.60191 0 1631900 -233.60191 -233.60191 0.066302682 0.0053782842 0.18199094 0.011538822 -233.60191 0 1632000 -233.60191 -233.60191 0.11556561 -0.028535306 0.21958266 0.15564946 -233.60191 0 1632100 -233.60191 -233.60191 0.040493581 -0.025460226 0.028367776 0.11857319 -233.60191 0 1632200 -233.60191 -233.60191 -0.072730084 -0.031934249 -0.051376894 -0.13487911 -233.60191 0 1632260 -233.60191 -233.60191 -0.012247161 -0.017139203 0.0049960906 -0.024598371 -233.60191 0 Loop time of 10.9216 on 1 procs for 773 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.600068588 -233.601907573 -233.601907573 Force two-norm initial, final = 0.704916 6.72184e-05 Force max component initial, final = 0.561639 5.3693e-05 Final line search alpha, max atom move = 1 5.3693e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4511 | 9.4511 | 9.4511 | 0.0 | 86.54 Neigh | 0.53755 | 0.53755 | 0.53755 | 0.0 | 4.92 Comm | 0.34762 | 0.34762 | 0.34762 | 0.0 | 3.18 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.021996 | 0.021996 | 0.021996 | 0.0 | 0.20 Other | | 0.563 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27617 ave 27617 max 27617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27617 Ave neighs/atom = 238.078 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 : 1632260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632260 -233.65645 -233.65645 -55.665761 -1.9213065 53.819847 -218.89582 -233.65645 0 1632300 -233.65771 -233.65771 6.0978588 3.9023054 6.4537058 7.9375653 -233.65771 0 1632400 -233.65781 -233.65781 -2.3815358 -2.7468378 -1.0158609 -3.3819086 -233.65781 0 1632500 -233.65781 -233.65781 0.089211134 0.067384855 0.14481377 0.055434776 -233.65781 0 1632600 -233.65781 -233.65781 -0.0040169213 0.012090668 -0.013829731 -0.010311701 -233.65781 0 1632700 -233.65781 -233.65781 -0.0052042356 -0.014849509 0.0040619828 -0.0048251804 -233.65781 0 1632800 -233.65781 -233.65781 -2.748389e-07 -6.57403e-07 -2.4562632e-06 2.2891495e-06 -233.65781 0 1632900 -233.65781 -233.65781 -1.0027105e-07 4.1921054e-08 -1.1774071e-07 -2.2499349e-07 -233.65781 0 1632919 -233.65781 -233.65781 7.5434804e-08 -3.0387916e-07 6.095888e-07 -7.9405224e-08 -233.65781 0 Loop time of 9.22317 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.656451049 -233.657811825 -233.657811825 Force two-norm initial, final = 0.50531 1.53643e-09 Force max component initial, final = 0.477935 1.33064e-09 Final line search alpha, max atom move = 1 1.33064e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8474 | 7.8474 | 7.8474 | 0.0 | 85.08 Neigh | 0.39912 | 0.39912 | 0.39912 | 0.0 | 4.33 Comm | 0.19616 | 0.19616 | 0.19616 | 0.0 | 2.13 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.0013337 | 0.0013337 | 0.0013337 | 0.0 | 0.01 Other | | 0.7789 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 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 : 1632919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632919 -233.59236 -233.59236 64.732815 -174.84267 108.38864 260.65248 -233.59236 0 1633000 -233.59424 -233.59424 3.1498745 -0.53986208 1.1005117 8.888974 -233.59424 0 1633100 -233.59427 -233.59427 -0.032224328 -0.25669947 0.49306304 -0.33303655 -233.59427 0 1633200 -233.59427 -233.59427 0.50371245 0.59489158 0.72880669 0.18743908 -233.59427 0 1633300 -233.59427 -233.59427 -0.25718559 0.044323204 -0.65248484 -0.16339515 -233.59427 0 1633400 -233.59427 -233.59427 -0.00045658631 0.00064092689 0.00027389133 -0.0022845771 -233.59427 0 1633500 -233.59427 -233.59427 0.00043669423 0.00054354361 0.00065441765 0.00011212143 -233.59427 0 1633600 -233.59427 -233.59427 -7.9052714e-08 -8.0855251e-07 -6.2834047e-07 1.1997348e-06 -233.59427 0 1633700 -233.59427 -233.59427 -1.1127028e-08 -1.6826294e-08 -6.1533741e-09 -1.0401417e-08 -233.59427 0 1633701 -233.59427 -233.59427 5.7152757e-09 1.1519034e-08 -6.2321598e-09 1.1858953e-08 -233.59427 0 Loop time of 10.8486 on 1 procs for 782 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.592363776 -233.594266876 -233.594266876 Force two-norm initial, final = 0.737863 5.3014e-11 Force max component initial, final = 0.569022 2.58859e-11 Final line search alpha, max atom move = 1 2.58859e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3305 | 9.3305 | 9.3305 | 0.0 | 86.01 Neigh | 0.37768 | 0.37768 | 0.37768 | 0.0 | 3.48 Comm | 0.39474 | 0.39474 | 0.39474 | 0.0 | 3.64 Output | 0.02061 | 0.02061 | 0.02061 | 0.0 | 0.19 Modify | 0.0015583 | 0.0015583 | 0.0015583 | 0.0 | 0.01 Other | | 0.7235 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27617 ave 27617 max 27617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27617 Ave neighs/atom = 238.078 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633701 -233.52574 -233.52574 68.510196 -168.68825 99.042723 275.17612 -233.52574 0 1633800 -233.52779 -233.52779 -4.1800061 -0.1298365 -6.3164963 -6.0936854 -233.52779 0 1633900 -233.5278 -233.5278 0.23669153 -0.0071155983 2.1199525 -1.4027623 -233.5278 0 1634000 -233.5278 -233.5278 -0.24791376 -0.87038808 0.20885972 -0.082212915 -233.5278 0 1634100 -233.5278 -233.5278 -0.00085460054 0.011418346 -0.0091209217 -0.0048612257 -233.5278 0 1634200 -233.5278 -233.5278 -1.6225452e-05 -0.00033261027 -4.6496886e-05 0.0003304308 -233.5278 0 1634300 -233.5278 -233.5278 1.3700133e-07 2.6718979e-06 -6.0890474e-07 -1.6519892e-06 -233.5278 0 1634400 -233.5278 -233.5278 -2.8672979e-10 -2.564923e-10 3.9467417e-10 -9.9837125e-10 -233.5278 0 1634426 -233.5278 -233.5278 8.0967859e-10 1.4768611e-09 5.5901398e-10 3.9316072e-10 -233.5278 0 Loop time of 10.2508 on 1 procs for 725 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.525736141 -233.527799085 -233.527799085 Force two-norm initial, final = 0.751174 4.21796e-12 Force max component initial, final = 0.600827 3.22607e-12 Final line search alpha, max atom move = 1 3.22607e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5709 | 8.5709 | 8.5709 | 0.0 | 83.61 Neigh | 0.54513 | 0.54513 | 0.54513 | 0.0 | 5.32 Comm | 0.30421 | 0.30421 | 0.30421 | 0.0 | 2.97 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.01 Other | | 0.8288 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27760 ave 27760 max 27760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27760 Ave neighs/atom = 239.31 Neighbor list builds = 105 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 : 1634426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634426 -233.46285 -233.46285 62.907075 -158.12568 84.345738 262.50117 -233.46285 0 1634500 -233.46465 -233.46465 -0.80520833 -0.31426437 -0.23310356 -1.8682571 -233.46465 0 1634600 -233.4647 -233.4647 0.096636497 0.052252204 -0.036331258 0.27398855 -233.4647 0 1634700 -233.4647 -233.4647 0.13898806 0.13608356 0.22828809 0.052592524 -233.4647 0 1634800 -233.4647 -233.4647 -0.0027231394 -0.0034114946 -0.0065611832 0.0018032595 -233.4647 0 1634900 -233.4647 -233.4647 -8.4826085e-05 -0.00020911872 -3.2981399e-05 -1.237814e-05 -233.4647 0 1635000 -233.4647 -233.4647 -1.2057296e-05 4.7899808e-05 8.3444088e-06 -9.2416105e-05 -233.4647 0 1635046 -233.4647 -233.4647 -5.2705122e-08 -1.417649e-06 6.610569e-07 5.9847669e-07 -233.4647 0 Loop time of 8.75856 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.462853223 -233.464702592 -233.464702592 Force two-norm initial, final = 0.707481 4.74435e-09 Force max component initial, final = 0.573258 3.09717e-09 Final line search alpha, max atom move = 1 3.09717e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6496 | 7.6496 | 7.6496 | 0.0 | 87.34 Neigh | 0.37053 | 0.37053 | 0.37053 | 0.0 | 4.23 Comm | 0.24776 | 0.24776 | 0.24776 | 0.0 | 2.83 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 0.01 Other | | 0.4891 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27791 ave 27791 max 27791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27791 Ave neighs/atom = 239.578 Neighbor list builds = 85 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 : 1635046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635046 -233.40823 -233.40823 59.985599 -126.39959 72.653022 233.70337 -233.40823 0 1635100 -233.4096 -233.4096 -0.90483013 1.6326317 -4.0771145 -0.27000761 -233.4096 0 1635200 -233.40964 -233.40964 -0.14525586 -0.2470192 -0.13366709 -0.055081287 -233.40964 0 1635300 -233.40964 -233.40964 -0.28289323 -0.51969452 -0.093557715 -0.23542745 -233.40964 0 1635400 -233.40964 -233.40964 -0.092222467 -0.10367561 -0.070781422 -0.10221037 -233.40964 0 1635500 -233.40964 -233.40964 0.00074775323 0.003882781 -0.00061146203 -0.0010280593 -233.40964 0 1635600 -233.40964 -233.40964 0.00011347978 -0.0003562691 -8.9288002e-05 0.00078599644 -233.40964 0 1635700 -233.40964 -233.40964 1.4351519e-06 6.6092168e-06 -8.1170655e-06 5.8133044e-06 -233.40964 0 1635781 -233.40964 -233.40964 5.8529761e-08 2.2012476e-07 -1.3342704e-07 8.8891566e-08 -233.40964 0 Loop time of 10.2503 on 1 procs for 735 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 = -233.408227102 -233.409644278 -233.409644278 Force two-norm initial, final = 0.613468 6.09939e-10 Force max component initial, final = 0.510457 4.80963e-10 Final line search alpha, max atom move = 1 4.80963e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6577 | 8.6577 | 8.6577 | 0.0 | 84.46 Neigh | 0.44979 | 0.44979 | 0.44979 | 0.0 | 4.39 Comm | 0.3066 | 0.3066 | 0.3066 | 0.0 | 2.99 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.021896 | 0.021896 | 0.021896 | 0.0 | 0.21 Other | | 0.814 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27788 ave 27788 max 27788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27788 Ave neighs/atom = 239.552 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 : 1635781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635781 -233.36509 -233.36509 43.841364 -97.573401 50.703469 178.39402 -233.36509 0 1635800 -233.36583 -233.36583 -19.574208 -78.607889 24.852315 -4.9670491 -233.36583 0 1635900 -233.36595 -233.36595 0.02269493 4.9005971 0.14194511 -4.9744574 -233.36595 0 1636000 -233.36595 -233.36595 -0.50857358 0.032353266 -1.4377425 -0.12033147 -233.36595 0 1636100 -233.36595 -233.36595 0.35791847 0.50795569 0.028876744 0.53692296 -233.36595 0 1636200 -233.36595 -233.36595 -0.090099078 -0.14401615 0.21761043 -0.34389152 -233.36595 0 1636300 -233.36595 -233.36595 -0.00011914194 0.002290451 -0.00082732333 -0.0018205535 -233.36595 0 1636400 -233.36595 -233.36595 6.1248911e-05 -0.0013943206 -0.0011290646 0.0027071319 -233.36595 0 1636500 -233.36595 -233.36595 1.253443e-06 1.124705e-05 1.0308983e-05 -1.7795704e-05 -233.36595 0 1636600 -233.36595 -233.36595 -1.1619915e-08 -2.1079698e-08 -2.0894848e-08 7.1148007e-09 -233.36595 0 1636700 -233.36595 -233.36595 1.1830221e-09 -5.7742366e-10 2.4653416e-10 3.8799559e-09 -233.36595 0 1636734 -233.36595 -233.36595 -5.3656273e-10 -9.3628117e-09 3.9372085e-09 3.815915e-09 -233.36595 0 Loop time of 13.2263 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.365087886 -233.365952844 -233.365952844 Force two-norm initial, final = 0.467396 2.38295e-11 Force max component initial, final = 0.389713 2.04589e-11 Final line search alpha, max atom move = 1 2.04589e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.552 | 11.552 | 11.552 | 0.0 | 87.34 Neigh | 0.59614 | 0.59614 | 0.59614 | 0.0 | 4.51 Comm | 0.29041 | 0.29041 | 0.29041 | 0.0 | 2.20 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0018973 | 0.0018973 | 0.0018973 | 0.0 | 0.01 Other | | 0.7858 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27820 ave 27820 max 27820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27820 Ave neighs/atom = 239.828 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636734 -233.33565 -233.33565 29.232627 -64.949894 34.081794 118.56598 -233.33565 0 1636800 -233.33604 -233.33604 -0.92640878 -1.6536867 1.948134 -3.0736737 -233.33604 0 1636900 -233.33605 -233.33605 -0.18725764 -0.52919637 -0.16292875 0.13035221 -233.33605 0 1637000 -233.33605 -233.33605 -0.47524755 -0.41574524 -0.99555867 -0.014438725 -233.33605 0 1637100 -233.33605 -233.33605 -0.011575591 -0.018809243 -0.016135819 0.00021828979 -233.33605 0 1637200 -233.33605 -233.33605 -0.0081983549 0.031804058 -0.041596573 -0.01480255 -233.33605 0 1637300 -233.33605 -233.33605 -0.00013590385 -9.2069751e-05 -0.00020412205 -0.00011151975 -233.33605 0 1637400 -233.33605 -233.33605 -7.0825214e-05 -0.00013636099 1.9191224e-06 -7.8033774e-05 -233.33605 0 1637500 -233.33605 -233.33605 1.8031043e-06 2.4822745e-06 2.4378572e-06 4.8918118e-07 -233.33605 0 1637530 -233.33605 -233.33605 -1.5119595e-08 -1.4386319e-08 -2.5936258e-08 -5.0362077e-09 -233.33605 0 Loop time of 10.946 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 = -233.335653052 -233.336054527 -233.336054527 Force two-norm initial, final = 0.31138 7.19885e-11 Force max component initial, final = 0.259047 5.66685e-11 Final line search alpha, max atom move = 1 5.66685e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6185 | 9.6185 | 9.6185 | 0.0 | 87.87 Neigh | 0.30464 | 0.30464 | 0.30464 | 0.0 | 2.78 Comm | 0.34073 | 0.34073 | 0.34073 | 0.0 | 3.11 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 0.01 Other | | 0.6803 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27852 ave 27852 max 27852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27852 Ave neighs/atom = 240.103 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 : 1637530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637530 -233.32142 -233.32142 11.104028 -36.896212 14.416814 55.791483 -233.32142 0 1637600 -233.32151 -233.32151 -1.3697418 -2.1904172 -0.10482391 -1.8139842 -233.32151 0 1637700 -233.32151 -233.32151 -0.0055213049 -0.0043184895 -0.0044562493 -0.007789176 -233.32151 0 1637800 -233.32151 -233.32151 0.0080397654 0.057867041 -0.029302743 -0.0044450017 -233.32151 0 1637900 -233.32151 -233.32151 0.00044205007 0.00043018391 0.00043792919 0.00045803712 -233.32151 0 1638000 -233.32151 -233.32151 2.5720351e-09 6.7510077e-09 -4.0988659e-10 1.3749843e-09 -233.32151 0 1638037 -233.32151 -233.32151 1.263064e-09 4.6863755e-09 8.2919733e-09 -9.1891567e-09 -233.32151 0 Loop time of 6.95383 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.321417311 -233.321514071 -233.321514071 Force two-norm initial, final = 0.15286 3.31928e-11 Force max component initial, final = 0.121905 2.0078e-11 Final line search alpha, max atom move = 1 2.0078e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1611 | 6.1611 | 6.1611 | 0.0 | 88.60 Neigh | 0.18055 | 0.18055 | 0.18055 | 0.0 | 2.60 Comm | 0.18459 | 0.18459 | 0.18459 | 0.0 | 2.65 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.01 Other | | 0.4264 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27855 ave 27855 max 27855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27855 Ave neighs/atom = 240.129 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638037 -233.32283 -233.32283 -1.3493602 6.7106044 -1.6383975 -9.1202874 -233.32283 0 1638100 -233.32284 -233.32284 0.18609714 0.62476769 -0.28286507 0.21638881 -233.32284 0 1638200 -233.32284 -233.32284 0.30609306 0.32541459 0.66971251 -0.076847907 -233.32284 0 1638300 -233.32284 -233.32284 0.053020293 -0.10214236 0.19078561 0.070417625 -233.32284 0 1638400 -233.32284 -233.32284 0.075919306 0.47218923 0.036585554 -0.28101686 -233.32284 0 1638500 -233.32284 -233.32284 0.0071579666 0.0052997878 -0.0019120102 0.018086122 -233.32284 0 1638600 -233.32284 -233.32284 0.00013903887 0.00011650313 0.00016332525 0.00013728823 -233.32284 0 1638700 -233.32284 -233.32284 1.2436857e-05 1.0001681e-05 2.16434e-05 5.6654902e-06 -233.32284 0 1638788 -233.32284 -233.32284 3.2536574e-08 -3.2128444e-08 -2.2996481e-08 1.5273465e-07 -233.32284 0 Loop time of 10.1388 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.322829902 -233.322837638 -233.322837638 Force two-norm initial, final = 0.0267441 5.09348e-10 Force max component initial, final = 0.0199287 3.33741e-10 Final line search alpha, max atom move = 1 3.33741e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4009 | 9.4009 | 9.4009 | 0.0 | 92.72 Neigh | 0.042193 | 0.042193 | 0.042193 | 0.0 | 0.42 Comm | 0.20458 | 0.20458 | 0.20458 | 0.0 | 2.02 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.022024 | 0.022024 | 0.022024 | 0.0 | 0.22 Other | | 0.4688 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27877 ave 27877 max 27877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27877 Ave neighs/atom = 240.319 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 : 1638788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638788 -233.33981 -233.33981 -15.213737 39.542445 -16.823773 -68.359883 -233.33981 0 1638800 -233.33991 -233.33991 -3.6219276 -1.2100523 -5.2044106 -4.4513198 -233.33991 0 1638900 -233.33994 -233.33994 0.97114868 1.4437445 -1.8857956 3.3554972 -233.33994 0 1639000 -233.33994 -233.33994 -0.72343885 -0.92959053 -0.28506071 -0.95566532 -233.33994 0 1639100 -233.33994 -233.33994 -0.62558313 -0.58879071 -0.38368097 -0.90427772 -233.33994 0 1639200 -233.33994 -233.33994 0.027721105 0.045901325 0.028374502 0.0088874864 -233.33994 0 1639300 -233.33994 -233.33994 0.031469715 -0.0059177435 0.042109763 0.058217125 -233.33994 0 1639400 -233.33994 -233.33994 0.00018380954 -0.0012369107 0.0003992978 0.0013890415 -233.33994 0 1639444 -233.33994 -233.33994 -5.5833745e-05 0.00043418849 -5.3692182e-05 -0.00054799755 -233.33994 0 Loop time of 9.06204 on 1 procs for 656 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 = -233.339805987 -233.339939051 -233.339939051 Force two-norm initial, final = 0.180154 1.55032e-06 Force max component initial, final = 0.149372 1.19745e-06 Final line search alpha, max atom move = 1 1.19745e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9595 | 7.9595 | 7.9595 | 0.0 | 87.83 Neigh | 0.2893 | 0.2893 | 0.2893 | 0.0 | 3.19 Comm | 0.2145 | 0.2145 | 0.2145 | 0.0 | 2.37 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.021816 | 0.021816 | 0.021816 | 0.0 | 0.24 Other | | 0.5766 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27881 ave 27881 max 27881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27881 Ave neighs/atom = 240.353 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 : 1639444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639444 -233.37169 -233.37169 -30.718733 70.880691 -34.908439 -128.12845 -233.37169 0 1639500 -233.37213 -233.37213 1.056895 1.9822242 -0.27568873 1.4641495 -233.37213 0 1639600 -233.37214 -233.37214 0.47472957 1.2704263 -0.80898309 0.96274553 -233.37214 0 1639700 -233.37215 -233.37215 0.24299469 0.051338427 0.24340513 0.43424051 -233.37215 0 1639800 -233.37215 -233.37215 -0.0028284703 0.045205027 -0.056284972 0.002594535 -233.37215 0 1639884 -233.37215 -233.37215 0.0031844599 0.0010961906 0.0013015278 0.0071556612 -233.37215 0 Loop time of 6.18133 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.371691529 -233.372148967 -233.372148967 Force two-norm initial, final = 0.335693 1.83647e-05 Force max component initial, final = 0.279959 1.56357e-05 Final line search alpha, max atom move = 1 1.56357e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3927 | 5.3927 | 5.3927 | 0.0 | 87.24 Neigh | 0.20947 | 0.20947 | 0.20947 | 0.0 | 3.39 Comm | 0.14973 | 0.14973 | 0.14973 | 0.0 | 2.42 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.01 Other | | 0.4283 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 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 : 1639884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639884 -233.41686 -233.41686 -46.624686 97.805198 -52.959202 -184.72005 -233.41686 0 1639900 -233.41764 -233.41764 46.831538 56.410356 15.332592 68.751664 -233.41764 0 1640000 -233.41779 -233.41779 -0.050618303 -0.64749188 -0.31435878 0.80999575 -233.41779 0 1640100 -233.41779 -233.41779 0.050544716 -0.19267662 -0.3719991 0.71630986 -233.41779 0 1640200 -233.4178 -233.4178 -0.032549217 -0.12258146 0.14597639 -0.12104258 -233.4178 0 1640300 -233.4178 -233.4178 -0.0026439141 -0.0045089076 -0.00056501717 -0.0028578176 -233.4178 0 1640400 -233.4178 -233.4178 -1.9956688e-07 5.8463219e-07 -9.3501688e-08 -1.0898311e-06 -233.4178 0 1640500 -233.4178 -233.4178 -1.5011501e-08 -1.8442826e-08 -1.80535e-08 -8.5381771e-09 -233.4178 0 1640531 -233.4178 -233.4178 -6.4286831e-09 -2.0999597e-08 -6.7202909e-09 8.4338387e-09 -233.4178 0 Loop time of 9.07501 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.416864946 -233.417795132 -233.417795132 Force two-norm initial, final = 0.480525 5.31064e-11 Force max component initial, final = 0.403574 4.58673e-11 Final line search alpha, max atom move = 1 4.58673e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6214 | 7.6214 | 7.6214 | 0.0 | 83.98 Neigh | 0.45373 | 0.45373 | 0.45373 | 0.0 | 5.00 Comm | 0.34595 | 0.34595 | 0.34595 | 0.0 | 3.81 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 0.01 Other | | 0.6523 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27871 ave 27871 max 27871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27871 Ave neighs/atom = 240.267 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640531 -233.47295 -233.47295 -54.492267 125.87449 -67.947044 -221.40425 -233.47295 0 1640600 -233.47431 -233.47431 -5.0133819 -10.163931 -16.431049 11.554834 -233.47431 0 1640700 -233.47436 -233.47436 -0.16286101 -0.092295145 0.011135629 -0.40742351 -233.47436 0 1640800 -233.47436 -233.47436 0.030956065 0.011915976 0.14268137 -0.061729151 -233.47436 0 1640900 -233.47436 -233.47436 -0.00058111982 -0.00021723192 -0.00013133336 -0.0013947942 -233.47436 0 1641000 -233.47436 -233.47436 0.00032451038 -0.00054152094 0.0012357896 0.00027926251 -233.47436 0 1641082 -233.47436 -233.47436 6.6723445e-06 -0.00010348804 3.3555027e-05 8.9950043e-05 -233.47436 0 Loop time of 8.14411 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.472952618 -233.474358383 -233.474358383 Force two-norm initial, final = 0.5875 3.08789e-07 Force max component initial, final = 0.483657 2.25991e-07 Final line search alpha, max atom move = 1 2.25991e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8111 | 6.8111 | 6.8111 | 0.0 | 83.63 Neigh | 0.66678 | 0.66678 | 0.66678 | 0.0 | 8.19 Comm | 0.13257 | 0.13257 | 0.13257 | 0.0 | 1.63 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.01 Other | | 0.5323 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27874 ave 27874 max 27874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27874 Ave neighs/atom = 240.293 Neighbor list builds = 126 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 : 1641082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641082 -233.53664 -233.53664 -63.144377 149.42759 -82.598926 -256.26179 -233.53664 0 1641100 -233.5382 -233.5382 5.105708 5.8170934 3.5648401 5.9351905 -233.5382 0 1641200 -233.53847 -233.53847 -1.860006 -9.9048733 7.8604091 -3.5355538 -233.53847 0 1641300 -233.53848 -233.53848 -0.098118228 0.034538525 -0.27061505 -0.05827816 -233.53848 0 1641400 -233.53848 -233.53848 -0.0074882498 0.11138458 -0.11580239 -0.018046938 -233.53848 0 1641500 -233.53848 -233.53848 -0.0018650409 -0.002144277 -0.0024031052 -0.0010477404 -233.53848 0 1641600 -233.53848 -233.53848 -0.00011346494 -0.00011524293 -7.5368527e-05 -0.00014978337 -233.53848 0 1641700 -233.53848 -233.53848 -6.5096668e-06 2.4531452e-05 2.88747e-05 -7.2935152e-05 -233.53848 0 1641800 -233.53848 -233.53848 -6.7631975e-07 -7.1415488e-07 -7.2532142e-07 -5.8948295e-07 -233.53848 0 1641900 -233.53848 -233.53848 -7.7563911e-09 1.2388928e-09 -1.2140213e-08 -1.2367853e-08 -233.53848 0 1642000 -233.53848 -233.53848 -5.8658931e-09 -1.2714316e-08 3.6455615e-09 -8.5289247e-09 -233.53848 0 1642001 -233.53848 -233.53848 1.7895849e-09 -8.4260511e-11 2.3132029e-09 3.1398123e-09 -233.53848 0 Loop time of 12.8665 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 = -233.536639736 -233.538479154 -233.538479154 Force two-norm initial, final = 0.685286 1.00239e-11 Force max component initial, final = 0.559713 6.85851e-12 Final line search alpha, max atom move = 1 6.85851e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.979 | 10.979 | 10.979 | 0.0 | 85.33 Neigh | 0.55716 | 0.55716 | 0.55716 | 0.0 | 4.33 Comm | 0.40812 | 0.40812 | 0.40812 | 0.0 | 3.17 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.0019047 | 0.0019047 | 0.0019047 | 0.0 | 0.01 Other | | 0.9202 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27878 ave 27878 max 27878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27878 Ave neighs/atom = 240.328 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 : 1642001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642001 -233.60309 -233.60309 -66.668087 158.39087 -95.837417 -262.55771 -233.60309 0 1642100 -233.60507 -233.60507 -2.5080087 -2.2319589 -6.1084206 0.81635332 -233.60507 0 1642200 -233.60509 -233.60509 -0.12791341 0.15646404 -0.15350457 -0.38669971 -233.60509 0 1642300 -233.6051 -233.6051 0.19053281 -0.53498236 -0.23816003 1.3447408 -233.6051 0 1642400 -233.6051 -233.6051 0.046234251 0.023389012 0.057519513 0.05779423 -233.6051 0 1642500 -233.6051 -233.6051 -0.0061343557 -0.0066232651 -0.0092690629 -0.0025107392 -233.6051 0 1642600 -233.6051 -233.6051 -3.1089025e-06 4.7448443e-05 1.2125975e-05 -6.8901126e-05 -233.6051 0 1642700 -233.6051 -233.6051 1.085725e-06 -4.2545814e-05 1.3953177e-05 3.1849811e-05 -233.6051 0 1642782 -233.6051 -233.6051 3.8629014e-08 7.1928261e-08 -1.2615605e-08 5.6574385e-08 -233.6051 0 Loop time of 11.0765 on 1 procs for 781 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 = -233.603089324 -233.605095291 -233.605095291 Force two-norm initial, final = 0.714713 2.03172e-10 Force max component initial, final = 0.573363 1.57002e-10 Final line search alpha, max atom move = 1 1.57002e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5507 | 9.5507 | 9.5507 | 0.0 | 86.22 Neigh | 0.59628 | 0.59628 | 0.59628 | 0.0 | 5.38 Comm | 0.2705 | 0.2705 | 0.2705 | 0.0 | 2.44 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 0.01 Other | | 0.6572 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27718 ave 27718 max 27718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27718 Ave neighs/atom = 238.948 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642782 -233.66602 -233.66602 -59.745375 164.78393 -103.87164 -240.14842 -233.66602 0 1642800 -233.66751 -233.66751 -3.7374982 -7.0106782 -7.1314261 2.9296097 -233.66751 0 1642900 -233.66777 -233.66777 -0.8644154 -2.8266362 2.3437054 -2.1103154 -233.66777 0 1643000 -233.66778 -233.66778 0.68722483 1.2548588 0.57259297 0.23422271 -233.66778 0 1643100 -233.66778 -233.66778 0.34757752 0.2794873 0.97780682 -0.21456156 -233.66778 0 1643200 -233.66778 -233.66778 -2.4537161e-05 -0.022045822 -0.0020608355 0.024033046 -233.66778 0 1643255 -233.66778 -233.66778 0.0055561779 0.0096357519 0.011445197 -0.0044124147 -233.66778 0 Loop time of 6.83788 on 1 procs for 473 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.666018154 -233.667780527 -233.667780527 Force two-norm initial, final = 0.687195 3.52833e-05 Force max component initial, final = 0.524327 2.49895e-05 Final line search alpha, max atom move = 1 2.49895e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8597 | 5.8597 | 5.8597 | 0.0 | 85.69 Neigh | 0.47521 | 0.47521 | 0.47521 | 0.0 | 6.95 Comm | 0.15828 | 0.15828 | 0.15828 | 0.0 | 2.31 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.01 Other | | 0.3435 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27718 ave 27718 max 27718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27718 Ave neighs/atom = 238.948 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 : 1643255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643255 -233.71751 -233.71751 -49.565611 157.43206 -106.61635 -199.51254 -233.71751 0 1643300 -233.71866 -233.71866 10.019921 28.205617 9.2783188 -7.4241741 -233.71866 0 1643400 -233.71874 -233.71874 -0.070934564 0.00075890808 -0.25391971 0.040357111 -233.71874 0 1643500 -233.71874 -233.71874 0.5263976 0.73379771 0.0080381089 0.83735697 -233.71874 0 1643600 -233.71874 -233.71874 0.43659714 0.36846623 0.35544952 0.58587566 -233.71874 0 1643700 -233.71874 -233.71874 0.0084326281 -0.055119998 0.091325159 -0.010907277 -233.71874 0 1643800 -233.71874 -233.71874 0.0065126423 -0.00083475977 -0.031000878 0.051373565 -233.71874 0 1643900 -233.71874 -233.71874 0.005169676 0.0057673663 0.0040534772 0.0056881845 -233.71874 0 1644000 -233.71874 -233.71874 -0.012174842 -0.01751443 -0.017627178 -0.0013829177 -233.71874 0 1644100 -233.71874 -233.71874 -9.8547607e-06 1.0917022e-05 1.1874534e-05 -5.2355839e-05 -233.71874 0 1644200 -233.71874 -233.71874 3.5302002e-08 3.6905427e-08 2.6520741e-08 4.2479838e-08 -233.71874 0 1644248 -233.71874 -233.71874 2.9103553e-09 -2.7444544e-09 4.5744935e-10 1.1018071e-08 -233.71874 0 Loop time of 13.7455 on 1 procs for 993 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.717513287 -233.718742175 -233.718742175 Force two-norm initial, final = 0.610803 4.95886e-11 Force max component initial, final = 0.435535 2.40548e-11 Final line search alpha, max atom move = 1 2.40548e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.075 | 12.075 | 12.075 | 0.0 | 87.85 Neigh | 0.37536 | 0.37536 | 0.37536 | 0.0 | 2.73 Comm | 0.46722 | 0.46722 | 0.46722 | 0.0 | 3.40 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.0020313 | 0.0020313 | 0.0020313 | 0.0 | 0.01 Other | | 0.8252 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27721 ave 27721 max 27721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27721 Ave neighs/atom = 238.974 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 : 1644248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644248 -233.74954 -233.74954 -27.64076 140.52804 -105.26822 -118.1821 -233.74954 0 1644300 -233.75003 -233.75003 0.48761168 -2.9299319 6.0232823 -1.6305153 -233.75003 0 1644400 -233.75006 -233.75006 -0.0022139337 0.34632911 -0.42738998 0.074419066 -233.75006 0 1644500 -233.75006 -233.75006 -0.22963814 -0.32733132 -0.45510911 0.093526022 -233.75006 0 1644600 -233.75006 -233.75006 -0.13492158 -0.1925488 -0.016188588 -0.19602734 -233.75006 0 1644700 -233.75006 -233.75006 0.10512903 0.13573056 0.062943607 0.11671292 -233.75006 0 1644800 -233.75006 -233.75006 0.066041572 0.038763925 0.068158987 0.091201806 -233.75006 0 1644900 -233.75006 -233.75006 0.075261793 0.092268716 0.077424585 0.056092079 -233.75006 0 1645000 -233.75006 -233.75006 -0.018088048 -0.049008556 0.038308747 -0.043564335 -233.75006 0 1645100 -233.75006 -233.75006 0.00030908023 0.0011437846 0.002538332 -0.0027548759 -233.75006 0 1645185 -233.75006 -233.75006 -4.4070264e-05 -3.42825e-05 5.4685745e-05 -0.00015261404 -233.75006 0 Loop time of 12.9379 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 = -233.749544592 -233.750060991 -233.750060991 Force two-norm initial, final = 0.466748 3.67536e-07 Force max component initial, final = 0.306732 3.33135e-07 Final line search alpha, max atom move = 1 3.33135e-07 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.335 | 11.335 | 11.335 | 0.0 | 87.61 Neigh | 0.4102 | 0.4102 | 0.4102 | 0.0 | 3.17 Comm | 0.28788 | 0.28788 | 0.28788 | 0.0 | 2.23 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.018301 | 0.018301 | 0.018301 | 0.0 | 0.14 Other | | 0.8863 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27719 ave 27719 max 27719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27719 Ave neighs/atom = 238.957 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645185 -233.75482 -233.75482 -4.1000733 106.92817 -98.263227 -20.965164 -233.75482 0 1645200 -233.75489 -233.75489 -3.5186157 11.488449 -8.4741914 -13.570105 -233.75489 0 1645300 -233.7549 -233.7549 -0.049665177 -0.18133148 -0.078529205 0.11086515 -233.7549 0 1645400 -233.7549 -233.7549 0.006689123 -0.10483099 -0.042001156 0.16689951 -233.7549 0 1645500 -233.7549 -233.7549 0.048123198 0.09512938 0.011664845 0.037575371 -233.7549 0 1645600 -233.7549 -233.7549 0.01132119 0.0048617921 0.012278505 0.016823273 -233.7549 0 1645700 -233.7549 -233.7549 0.024602078 -0.0026118967 0.00023098434 0.076187145 -233.7549 0 1645800 -233.7549 -233.7549 6.7926906e-05 -0.0035993596 -0.00040471039 0.0042078507 -233.7549 0 1645900 -233.7549 -233.7549 0.00010038388 -0.0012299498 0.0012657897 0.00026531165 -233.7549 0 1646000 -233.7549 -233.7549 6.1343381e-08 2.651431e-07 -8.9764879e-08 8.6519215e-09 -233.7549 0 1646100 -233.7549 -233.7549 1.7686279e-09 1.5156704e-08 1.8314662e-08 -2.8165482e-08 -233.7549 0 1646197 -233.7549 -233.7549 -2.8637402e-10 8.0386394e-11 -2.9675515e-10 -6.427533e-10 -233.7549 0 Loop time of 13.6706 on 1 procs for 1012 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.75481645 -233.754901322 -233.754901322 Force two-norm initial, final = 0.320891 2.12707e-12 Force max component initial, final = 0.233377 1.40287e-12 Final line search alpha, max atom move = 1 1.40287e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.34 | 12.34 | 12.34 | 0.0 | 90.26 Neigh | 0.069555 | 0.069555 | 0.069555 | 0.0 | 0.51 Comm | 0.27997 | 0.27997 | 0.27997 | 0.0 | 2.05 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.034668 | 0.034668 | 0.034668 | 0.0 | 0.25 Other | | 0.9464 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27715 ave 27715 max 27715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27715 Ave neighs/atom = 238.922 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 : 1646197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646197 -233.72911 -233.72911 26.194554 66.253118 -86.991398 99.321941 -233.72911 0 1646200 -233.72916 -233.72916 -11.898411 -57.367985 -8.1358326 29.808586 -233.72916 0 1646300 -233.72943 -233.72943 0.0092120825 0.78627404 0.86329239 -1.6219302 -233.72943 0 1646400 -233.72943 -233.72943 0.4525258 0.44125678 0.38080871 0.5355119 -233.72943 0 1646500 -233.72944 -233.72944 0.22043515 0.083438634 0.22481352 0.3530533 -233.72944 0 1646600 -233.72944 -233.72944 0.0053416499 0.040926102 0.014677459 -0.039578612 -233.72944 0 1646700 -233.72944 -233.72944 -0.0077963284 0.043683384 -0.020756542 -0.046315827 -233.72944 0 1646800 -233.72944 -233.72944 -0.0022131243 -0.00069558002 -0.0026327193 -0.0033110735 -233.72944 0 1646900 -233.72944 -233.72944 -5.6600453e-08 6.2157484e-08 -8.121889e-08 -1.5073995e-07 -233.72944 0 1647000 -233.72944 -233.72944 2.0338432e-09 7.0055193e-09 -7.4420377e-09 6.5380481e-09 -233.72944 0 1647024 -233.72944 -233.72944 -1.3899508e-09 1.1175365e-09 -6.8876028e-09 1.6002138e-09 -233.72944 0 Loop time of 11.4113 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 = -233.729110214 -233.729435822 -233.729435822 Force two-norm initial, final = 0.327206 2.62993e-11 Force max component initial, final = 0.216773 1.50356e-11 Final line search alpha, max atom move = 1 1.50356e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8475 | 9.8475 | 9.8475 | 0.0 | 86.30 Neigh | 0.34305 | 0.34305 | 0.34305 | 0.0 | 3.01 Comm | 0.27749 | 0.27749 | 0.27749 | 0.0 | 2.43 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.0016804 | 0.0016804 | 0.0016804 | 0.0 | 0.01 Other | | 0.9413 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27706 ave 27706 max 27706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27706 Ave neighs/atom = 238.845 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 : 1647024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647024 -233.67247 -233.67247 54.567801 16.778261 -70.884132 217.80927 -233.67247 0 1647100 -233.67383 -233.67383 1.0456838 -3.1307825 8.2377961 -1.969962 -233.67383 0 1647200 -233.67385 -233.67385 0.38552815 0.61758227 -0.15708696 0.69608914 -233.67385 0 1647300 -233.67385 -233.67385 0.00093991 -0.14312994 0.15025534 -0.0043056657 -233.67385 0 1647400 -233.67385 -233.67385 -0.27739495 -0.19198059 -0.12589122 -0.51431305 -233.67385 0 1647500 -233.67385 -233.67385 -0.0041788201 -0.0083025542 0.0023577958 -0.006591702 -233.67385 0 1647581 -233.67385 -233.67385 0.00037297668 0.00024029277 0.00032170534 0.00055693193 -233.67385 0 Loop time of 7.86779 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.67247158 -233.673849996 -233.673849996 Force two-norm initial, final = 0.515304 1.5783e-06 Force max component initial, final = 0.475409 1.21548e-06 Final line search alpha, max atom move = 1 1.21548e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7862 | 6.7862 | 6.7862 | 0.0 | 86.25 Neigh | 0.3579 | 0.3579 | 0.3579 | 0.0 | 4.55 Comm | 0.15764 | 0.15764 | 0.15764 | 0.0 | 2.00 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.01 Other | | 0.5647 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27700 ave 27700 max 27700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27700 Ave neighs/atom = 238.793 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 : 1647581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647581 -233.58941 -233.58941 80.472792 -31.649375 -55.275236 328.34299 -233.58941 0 1647600 -233.59202 -233.59202 3.1165091 8.2582018 0.28319102 0.80813443 -233.59202 0 1647700 -233.5924 -233.5924 -1.3944012 -0.53687614 -1.1183215 -2.5280061 -233.5924 0 1647800 -233.59241 -233.59241 0.49392842 1.3916288 0.90113373 -0.81097725 -233.59241 0 1647900 -233.59241 -233.59241 0.074685243 0.069697533 0.0084012151 0.14595698 -233.59241 0 1648000 -233.59241 -233.59241 -0.050418092 -0.15659588 -0.17921187 0.18455347 -233.59241 0 1648100 -233.59241 -233.59241 -0.0042729885 0.0085299735 -0.0074170933 -0.013931846 -233.59241 0 1648200 -233.59241 -233.59241 0.0035231316 0.0021377685 0.0051739574 0.003257669 -233.59241 0 1648300 -233.59241 -233.59241 0.00056530645 0.00028010925 0.0010622418 0.00035356826 -233.59241 0 1648388 -233.59241 -233.59241 -1.539494e-07 -4.7369884e-08 -2.4815945e-07 -1.6631887e-07 -233.59241 0 Loop time of 11.3471 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.589408033 -233.59241322 -233.59241322 Force two-norm initial, final = 0.751238 7.13234e-10 Force max component initial, final = 0.716768 5.41863e-10 Final line search alpha, max atom move = 1 5.41863e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.042 | 10.042 | 10.042 | 0.0 | 88.50 Neigh | 0.41939 | 0.41939 | 0.41939 | 0.0 | 3.70 Comm | 0.22577 | 0.22577 | 0.22577 | 0.0 | 1.99 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.021998 | 0.021998 | 0.021998 | 0.0 | 0.19 Other | | 0.6374 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648388 -233.48785 -233.48785 100.31267 -74.390849 -38.075651 413.40451 -233.48785 0 1648400 -233.49142 -233.49142 -9.3488999 -8.1713948 -22.988211 3.1129057 -233.49142 0 1648500 -233.49239 -233.49239 -1.7698813 9.9933927 -10.328539 -4.9744976 -233.49239 0 1648600 -233.4924 -233.4924 -0.027149508 0.052515463 -0.34180323 0.20783924 -233.4924 0 1648700 -233.4924 -233.4924 0.055537828 0.041145012 -0.050755284 0.17622376 -233.4924 0 1648800 -233.4924 -233.4924 -0.0089234468 -0.005162802 -0.036600445 0.014992906 -233.4924 0 1648900 -233.4924 -233.4924 0.0060212825 0.018291257 0.0044383481 -0.0046657578 -233.4924 0 1648956 -233.4924 -233.4924 -0.020101196 -0.022619628 -0.021786391 -0.015897567 -233.4924 0 Loop time of 8.18188 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 = -233.487853269 -233.492400649 -233.492400649 Force two-norm initial, final = 0.946855 7.73643e-05 Force max component initial, final = 0.902649 4.94109e-05 Final line search alpha, max atom move = 1 4.94109e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0626 | 7.0626 | 7.0626 | 0.0 | 86.32 Neigh | 0.39884 | 0.39884 | 0.39884 | 0.0 | 4.87 Comm | 0.2455 | 0.2455 | 0.2455 | 0.0 | 3.00 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.021545 | 0.021545 | 0.021545 | 0.0 | 0.26 Other | | 0.4532 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648956 -233.37648 -233.37648 112.63467 -108.15453 -24.946269 471.0048 -233.37648 0 1649000 -233.38183 -233.38183 -16.655633 -37.429107 -16.413567 3.8757742 -233.38183 0 1649100 -233.38211 -233.38211 -0.6860924 -0.013964292 -1.4407482 -0.60356473 -233.38211 0 1649200 -233.38212 -233.38212 -0.15664924 -0.15689589 -0.21931729 -0.093734549 -233.38212 0 1649300 -233.38212 -233.38212 -0.04197062 -0.018140476 -0.060425053 -0.047346332 -233.38212 0 1649400 -233.38212 -233.38212 -0.0024539376 -0.0068877348 -0.0041924187 0.0037183406 -233.38212 0 1649500 -233.38212 -233.38212 -0.014269785 0.0076385807 -0.055283981 0.0048360448 -233.38212 0 1649600 -233.38212 -233.38212 -0.0036461997 0.0013173863 -0.015410136 0.0031541507 -233.38212 0 1649700 -233.38212 -233.38212 -8.2504212e-05 -0.00017687748 -0.00018006058 0.00010942543 -233.38212 0 1649800 -233.38212 -233.38212 -3.7428076e-07 -1.0947846e-06 2.7663581e-07 -3.046935e-07 -233.38212 0 1649891 -233.38212 -233.38212 -4.6534195e-09 -9.4612966e-09 -1.4810967e-09 -3.0178651e-09 -233.38212 0 Loop time of 13.1874 on 1 procs for 935 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.376476718 -233.382119224 -233.382119224 Force two-norm initial, final = 1.08515 2.36021e-11 Force max component initial, final = 1.02869 2.06747e-11 Final line search alpha, max atom move = 1 2.06747e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.288 | 11.288 | 11.288 | 0.0 | 85.59 Neigh | 0.59335 | 0.59335 | 0.59335 | 0.0 | 4.50 Comm | 0.31968 | 0.31968 | 0.31968 | 0.0 | 2.42 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0018682 | 0.0018682 | 0.0018682 | 0.0 | 0.01 Other | | 0.9844 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649891 -233.26308 -233.26308 120.53387 -124.41755 -10.309326 496.3285 -233.26308 0 1649900 -233.26755 -233.26755 -232.20642 -325.64178 -92.993825 -277.98365 -233.26755 0 1650000 -233.26912 -233.26912 -0.89255777 -0.074498216 -3.9945457 1.3913706 -233.26912 0 1650100 -233.26915 -233.26915 0.016030928 2.919173 -1.387953 -1.4831272 -233.26915 0 1650200 -233.26915 -233.26915 -0.55052472 -1.049519 -0.25593901 -0.34611616 -233.26915 0 1650300 -233.26915 -233.26915 -0.17027646 -0.17169246 -0.057214074 -0.28192285 -233.26915 0 1650400 -233.26915 -233.26915 0.043324669 -0.20910638 0.18498747 0.15409292 -233.26915 0 1650500 -233.26915 -233.26915 -0.036562225 -0.025044521 -0.05932639 -0.025315765 -233.26915 0 1650600 -233.26915 -233.26915 -0.044067278 -0.02113398 -0.06530103 -0.045766825 -233.26915 0 1650700 -233.26915 -233.26915 -0.00011868138 -0.00019209194 -0.00018199105 1.8038838e-05 -233.26915 0 1650800 -233.26915 -233.26915 -7.0836959e-06 -2.1731114e-05 8.6213325e-06 -8.1413066e-06 -233.26915 0 1650900 -233.26915 -233.26915 -1.8846659e-08 1.2225226e-07 -1.4337377e-07 -3.5418472e-08 -233.26915 0 1650963 -233.26915 -233.26915 4.2716292e-10 -1.6087014e-09 2.8315755e-10 2.6070326e-09 -233.26915 0 Loop time of 15.1593 on 1 procs for 1072 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.263078248 -233.269150221 -233.269150221 Force two-norm initial, final = 1.14677 8.51318e-12 Force max component initial, final = 1.08433 5.69473e-12 Final line search alpha, max atom move = 1 5.69473e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.269 | 13.269 | 13.269 | 0.0 | 87.53 Neigh | 0.72035 | 0.72035 | 0.72035 | 0.0 | 4.75 Comm | 0.29983 | 0.29983 | 0.29983 | 0.0 | 1.98 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.0021598 | 0.0021598 | 0.0021598 | 0.0 | 0.01 Other | | 0.8679 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 Neighbor list builds = 130 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 : 1650963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650963 -233.15428 -233.15428 119.25738 -129.50301 -1.9129765 489.18813 -233.15428 0 1651000 -233.15967 -233.15967 -11.451152 -4.5656612 -12.320885 -17.466909 -233.15967 0 1651100 -233.16001 -233.16001 -0.89047279 3.6397148 -1.2343785 -5.0767547 -233.16001 0 1651200 -233.16001 -233.16001 -0.48341889 -0.54374897 -0.63613233 -0.27037536 -233.16001 0 1651300 -233.16001 -233.16001 -0.20527749 -0.20628223 -0.11710947 -0.29244076 -233.16001 0 1651400 -233.16001 -233.16001 0.070095518 -0.027802864 0.032447965 0.20564145 -233.16001 0 1651500 -233.16001 -233.16001 -0.013647725 -0.025242819 -0.023327034 0.0076266778 -233.16001 0 1651600 -233.16001 -233.16001 0.052475672 0.052690124 0.11628667 -0.011549773 -233.16001 0 1651700 -233.16001 -233.16001 0.00098078673 -0.0043908282 0.010107264 -0.0027740761 -233.16001 0 1651800 -233.16001 -233.16001 0.00071039834 -0.00050555654 -0.0007959853 0.0034327368 -233.16001 0 1651900 -233.16001 -233.16001 -0.00019945984 -9.8586993e-05 -0.00046669667 -3.3095851e-05 -233.16001 0 1652000 -233.16001 -233.16001 -0.00077451255 -0.00082437639 -0.00084252454 -0.00065663672 -233.16001 0 1652029 -233.16001 -233.16001 -1.5848021e-06 -9.4657449e-05 0.00012015758 -3.025454e-05 -233.16001 0 Loop time of 14.9391 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.154281001 -233.160014385 -233.160014385 Force two-norm initial, final = 1.13338 3.7328e-07 Force max component initial, final = 1.0691 2.62668e-07 Final line search alpha, max atom move = 1 2.62668e-07 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.138 | 13.138 | 13.138 | 0.0 | 87.94 Neigh | 0.4718 | 0.4718 | 0.4718 | 0.0 | 3.16 Comm | 0.32616 | 0.32616 | 0.32616 | 0.0 | 2.18 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.00 Modify | 0.0022058 | 0.0022058 | 0.0022058 | 0.0 | 0.01 Other | | 1.001 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652029 -233.05466 -233.05466 110.57698 -127.51266 2.979495 456.2641 -233.05466 0 1652100 -233.05947 -233.05947 15.831279 26.532849 0.84134751 20.11964 -233.05947 0 1652200 -233.05956 -233.05956 0.52619912 -0.11044055 0.081634924 1.607403 -233.05956 0 1652300 -233.05956 -233.05956 0.43143593 0.27080055 0.1793938 0.84411343 -233.05956 0 1652400 -233.05956 -233.05956 0.20863534 0.28297552 0.17091312 0.17201739 -233.05956 0 1652500 -233.05956 -233.05956 -0.0030529672 -0.01880348 -0.0037288103 0.013373389 -233.05956 0 1652600 -233.05956 -233.05956 0.0051094647 -0.024582181 0.021062842 0.018847733 -233.05956 0 1652627 -233.05956 -233.05956 -0.010702635 -0.018044416 -0.0044353641 -0.0096281246 -233.05956 0 Loop time of 8.58522 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.054664209 -233.059562197 -233.059562197 Force two-norm initial, final = 1.06075 4.71171e-05 Force max component initial, final = 0.997489 3.9469e-05 Final line search alpha, max atom move = 1 3.9469e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3214 | 7.3214 | 7.3214 | 0.0 | 85.28 Neigh | 0.56162 | 0.56162 | 0.56162 | 0.0 | 6.54 Comm | 0.17811 | 0.17811 | 0.17811 | 0.0 | 2.07 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.021582 | 0.021582 | 0.021582 | 0.0 | 0.25 Other | | 0.5023 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27646 ave 27646 max 27646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27646 Ave neighs/atom = 238.328 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 : 1652627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652627 -232.96721 -232.96721 98.869363 -115.25365 5.677019 406.18472 -232.96721 0 1652700 -232.97097 -232.97097 6.5081392 -10.229134 20.057241 9.6963101 -232.97097 0 1652800 -232.97104 -232.97104 1.9531719 4.8526774 1.3670907 -0.3602523 -232.97104 0 1652900 -232.97105 -232.97105 -0.19979326 -0.69151637 -0.19062372 0.28276031 -232.97105 0 1653000 -232.97105 -232.97105 -0.057449433 -0.081038724 -0.033842643 -0.057466931 -232.97105 0 1653100 -232.97105 -232.97105 -0.0048176024 -0.00043393133 -0.0045453882 -0.0094734878 -232.97105 0 1653200 -232.97105 -232.97105 -0.00074844563 0.00053093327 -0.0012812344 -0.0014950357 -232.97105 0 1653300 -232.97105 -232.97105 -2.5522547e-05 -7.2059353e-05 6.6587305e-05 -7.1095593e-05 -232.97105 0 1653400 -232.97105 -232.97105 -1.5354388e-07 -2.5626312e-08 -3.2497984e-08 -4.0250735e-07 -232.97105 0 1653464 -232.97105 -232.97105 6.2910345e-10 1.8437613e-09 4.8767898e-10 -4.441299e-10 -232.97105 0 Loop time of 11.6672 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 = -232.967210545 -232.971046114 -232.971046114 Force two-norm initial, final = 0.945288 5.43508e-12 Force max component initial, final = 0.888295 4.03398e-12 Final line search alpha, max atom move = 1 4.03398e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.085 | 10.085 | 10.085 | 0.0 | 86.44 Neigh | 0.60763 | 0.60763 | 0.60763 | 0.0 | 5.21 Comm | 0.26321 | 0.26321 | 0.26321 | 0.0 | 2.26 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.0017028 | 0.0017028 | 0.0017028 | 0.0 | 0.01 Other | | 0.7095 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27748 ave 27748 max 27748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27748 Ave neighs/atom = 239.207 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 : 1653464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653464 -232.89406 -232.89406 84.266536 -98.947208 7.0179609 344.72886 -232.89406 0 1653500 -232.89653 -232.89653 -25.325202 8.0114097 -32.763947 -51.223069 -232.89653 0 1653600 -232.89678 -232.89678 -5.6813437 2.7946638 -7.0156929 -12.823002 -232.89678 0 1653700 -232.89679 -232.89679 -0.12005116 -0.48410789 0.67429344 -0.55033904 -232.89679 0 1653800 -232.89679 -232.89679 -0.2212898 -0.077983153 -1.0419898 0.45610359 -232.89679 0 1653900 -232.89679 -232.89679 -0.020447759 -0.047032311 -0.015256375 0.00094540906 -232.89679 0 1654000 -232.89679 -232.89679 -0.00019779642 -0.00034705615 -0.0005349849 0.00028865178 -232.89679 0 1654100 -232.89679 -232.89679 -7.5863374e-05 -0.00014411007 -1.4413892e-05 -6.906616e-05 -232.89679 0 1654200 -232.89679 -232.89679 7.0346908e-08 3.7351125e-07 2.7158506e-07 -4.3405559e-07 -232.89679 0 1654268 -232.89679 -232.89679 1.2179265e-08 -4.318322e-08 5.8256178e-08 2.1464836e-08 -232.89679 0 Loop time of 11.3939 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.894059634 -232.896790103 -232.896790103 Force two-norm initial, final = 0.802802 1.69747e-10 Force max component initial, final = 0.754121 1.27465e-10 Final line search alpha, max atom move = 1 1.27465e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7613 | 9.7613 | 9.7613 | 0.0 | 85.67 Neigh | 0.55492 | 0.55492 | 0.55492 | 0.0 | 4.87 Comm | 0.31239 | 0.31239 | 0.31239 | 0.0 | 2.74 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.01 Other | | 0.7634 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27741 ave 27741 max 27741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27741 Ave neighs/atom = 239.147 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654268 -232.83663 -232.83663 65.892182 -83.761946 10.039156 271.39934 -232.83663 0 1654300 -232.83818 -232.83818 -2.7416259 0.0087092835 -0.088912362 -8.1446745 -232.83818 0 1654400 -232.83834 -232.83834 -0.84869264 -3.018839 3.1317041 -2.658943 -232.83834 0 1654500 -232.83835 -232.83835 -0.079644698 -0.54968355 0.11911707 0.19163238 -232.83835 0 1654600 -232.83835 -232.83835 -0.016845637 -0.037898396 0.016194363 -0.028832877 -232.83835 0 1654700 -232.83835 -232.83835 -0.00018511461 0.00053423053 -8.9471226e-05 -0.0010001031 -232.83835 0 1654800 -232.83835 -232.83835 -1.7691726e-05 -5.8790162e-06 3.5940597e-05 -8.3136758e-05 -232.83835 0 1654900 -232.83835 -232.83835 -4.0468391e-05 -8.2264856e-06 -5.7763111e-05 -5.5415575e-05 -232.83835 0 1655000 -232.83835 -232.83835 2.0809148e-07 1.8301696e-06 -1.6767726e-06 4.7087739e-07 -232.83835 0 1655100 -232.83835 -232.83835 -2.4098613e-08 -7.4065543e-08 -6.4737074e-09 8.2434113e-09 -232.83835 0 1655145 -232.83835 -232.83835 1.2563008e-08 6.6759179e-11 2.2225597e-08 1.5396668e-08 -232.83835 0 Loop time of 12.1197 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.836634 -232.838346034 -232.838346034 Force two-norm initial, final = 0.635977 5.95335e-11 Force max component initial, final = 0.593862 4.86405e-11 Final line search alpha, max atom move = 1 4.86405e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.545 | 10.545 | 10.545 | 0.0 | 87.01 Neigh | 0.4268 | 0.4268 | 0.4268 | 0.0 | 3.52 Comm | 0.31387 | 0.31387 | 0.31387 | 0.0 | 2.59 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.0018063 | 0.0018063 | 0.0018063 | 0.0 | 0.01 Other | | 0.8315 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27732 ave 27732 max 27732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27732 Ave neighs/atom = 239.069 Neighbor list builds = 69 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 : 1655145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655145 -232.79568 -232.79568 47.303242 -62.656595 4.9655748 199.60075 -232.79568 0 1655200 -232.79653 -232.79653 -4.35336 -6.9515233 -6.9164688 0.80791216 -232.79653 0 1655300 -232.79657 -232.79657 0.25279672 0.76184737 0.17305295 -0.17651015 -232.79657 0 1655400 -232.79657 -232.79657 0.023301403 0.084220975 0.040567695 -0.054884461 -232.79657 0 1655500 -232.79657 -232.79657 0.69964687 0.7772599 0.66801214 0.65366857 -232.79657 0 1655600 -232.79657 -232.79657 0.18135827 -0.069760345 0.12119587 0.49263928 -232.79657 0 1655700 -232.79657 -232.79657 0.035764259 0.027235829 0.048439295 0.031617654 -232.79657 0 1655800 -232.79657 -232.79657 0.048509118 0.068702323 0.041938703 0.034886329 -232.79657 0 1655900 -232.79657 -232.79657 0.0001654432 0.0011287054 0.0001358774 -0.00076825323 -232.79657 0 1656000 -232.79657 -232.79657 -6.203562e-05 -0.00011266309 -4.509068e-05 -2.8353086e-05 -232.79657 0 1656088 -232.79657 -232.79657 5.5237995e-08 -6.6176226e-09 -1.7418846e-07 3.4652007e-07 -232.79657 0 Loop time of 13.1595 on 1 procs for 943 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.795676309 -232.79656637 -232.79656637 Force two-norm initial, final = 0.467757 8.56657e-10 Force max component initial, final = 0.436849 7.58375e-10 Final line search alpha, max atom move = 1 7.58375e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.797 | 11.797 | 11.797 | 0.0 | 89.64 Neigh | 0.45705 | 0.45705 | 0.45705 | 0.0 | 3.47 Comm | 0.27835 | 0.27835 | 0.27835 | 0.0 | 2.12 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.018179 | 0.018179 | 0.018179 | 0.0 | 0.14 Other | | 0.6089 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27726 ave 27726 max 27726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27726 Ave neighs/atom = 239.017 Neighbor list builds = 99 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 : 1656088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656088 -232.77156 -232.77156 27.387075 -35.272234 3.0289145 114.40454 -232.77156 0 1656100 -232.77181 -232.77181 -1.817696 0.76355435 -5.6562506 -0.56039186 -232.77181 0 1656200 -232.77187 -232.77187 0.75641393 0.20633866 1.502929 0.55997413 -232.77187 0 1656300 -232.77187 -232.77187 0.10465794 0.14219899 0.30497591 -0.13320107 -232.77187 0 1656400 -232.77187 -232.77187 0.3328677 0.25688053 0.42668141 0.31504117 -232.77187 0 1656500 -232.77187 -232.77187 0.0076819763 0.052407096 -0.032632797 0.0032716304 -232.77187 0 1656600 -232.77187 -232.77187 9.0897476e-06 -0.00015376578 -6.6462487e-05 0.00024749751 -232.77187 0 1656700 -232.77187 -232.77187 -1.697128e-07 -3.9750173e-07 4.0196412e-07 -5.136008e-07 -232.77187 0 1656800 -232.77187 -232.77187 -5.4545499e-09 -1.7031615e-08 -5.4574661e-09 6.1254312e-09 -232.77187 0 1656812 -232.77187 -232.77187 2.7842684e-09 1.8227249e-09 -6.5647339e-09 1.3094814e-08 -232.77187 0 Loop time of 10.0501 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.771560009 -232.771873012 -232.771873012 Force two-norm initial, final = 0.268153 3.24294e-11 Force max component initial, final = 0.250426 2.86634e-11 Final line search alpha, max atom move = 1 2.86634e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.695 | 8.695 | 8.695 | 0.0 | 86.52 Neigh | 0.37341 | 0.37341 | 0.37341 | 0.0 | 3.72 Comm | 0.26083 | 0.26083 | 0.26083 | 0.0 | 2.60 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.021821 | 0.021821 | 0.021821 | 0.0 | 0.22 Other | | 0.6987 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27678 ave 27678 max 27678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27678 Ave neighs/atom = 238.603 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 : 1656812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656812 -232.76446 -232.76446 14.219692 -4.1693583 4.6081202 42.220314 -232.76446 0 1656900 -232.7645 -232.7645 0.43192396 0.47593447 0.45371998 0.36611743 -232.7645 0 1657000 -232.7645 -232.7645 0.3934683 0.73288361 -0.0091183595 0.45663966 -232.7645 0 1657100 -232.76451 -232.76451 0.28171064 0.27632125 0.33948591 0.22932477 -232.76451 0 1657200 -232.76451 -232.76451 0.2974677 0.2164091 -0.16097599 0.83696998 -232.76451 0 1657300 -232.76451 -232.76451 0.0024572775 0.0092505039 -0.0063267006 0.0044480293 -232.76451 0 1657400 -232.76451 -232.76451 0.00031654577 0.0012051263 -0.00069593298 0.000440444 -232.76451 0 1657500 -232.76451 -232.76451 9.5806586e-06 1.9505775e-06 -9.6905271e-06 3.6481926e-05 -232.76451 0 1657600 -232.76451 -232.76451 -8.0405428e-09 -4.6957349e-09 -5.1701594e-08 3.2275701e-08 -232.76451 0 1657606 -232.76451 -232.76451 4.8155287e-09 -2.0929553e-09 8.7087817e-09 7.8307597e-09 -232.76451 0 Loop time of 10.6722 on 1 procs for 794 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.764459143 -232.764505634 -232.764505634 Force two-norm initial, final = 0.0956292 3.28611e-11 Force max component initial, final = 0.0924264 1.90655e-11 Final line search alpha, max atom move = 1 1.90655e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6116 | 9.6116 | 9.6116 | 0.0 | 90.06 Neigh | 0.089767 | 0.089767 | 0.089767 | 0.0 | 0.84 Comm | 0.15851 | 0.15851 | 0.15851 | 0.0 | 1.49 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.02 Other | | 0.8104 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27684 ave 27684 max 27684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27684 Ave neighs/atom = 238.655 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 : 1657606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657606 -232.77453 -232.77453 -10.962586 15.632764 -3.8486713 -44.671851 -232.77453 0 1657700 -232.77459 -232.77459 -0.42003818 -0.24933084 -0.62634271 -0.38444098 -232.77459 0 1657800 -232.77459 -232.77459 -0.22765063 -0.033728588 -0.53994632 -0.109277 -232.77459 0 1657900 -232.77459 -232.77459 -0.029163621 -0.082654766 -0.15077344 0.14593735 -232.77459 0 1658000 -232.77459 -232.77459 -0.14778657 0.12342658 0.1173238 -0.68411008 -232.77459 0 1658100 -232.77459 -232.77459 -0.0015031414 0.00083209541 -0.0011755552 -0.0041659643 -232.77459 0 1658200 -232.77459 -232.77459 -0.00042536646 -0.0008577041 0.00054477109 -0.00096316636 -232.77459 0 1658300 -232.77459 -232.77459 -0.00044618928 -4.488925e-05 -0.00063357023 -0.00066010836 -232.77459 0 1658400 -232.77459 -232.77459 1.4398922e-08 -8.1165147e-08 -2.4814005e-08 1.4917592e-07 -232.77459 0 1658500 -232.77459 -232.77459 -7.9595441e-10 -7.4587242e-09 -3.4858187e-10 5.4194428e-09 -232.77459 0 1658558 -232.77459 -232.77459 9.7113979e-10 9.6735167e-10 1.4590679e-10 1.8001609e-09 -232.77459 0 Loop time of 12.8054 on 1 procs for 952 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.774529659 -232.774591562 -232.774591562 Force two-norm initial, final = 0.106893 4.85757e-12 Force max component initial, final = 0.0977975 3.94101e-12 Final line search alpha, max atom move = 1 3.94101e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.382 | 11.382 | 11.382 | 0.0 | 88.88 Neigh | 0.21296 | 0.21296 | 0.21296 | 0.0 | 1.66 Comm | 0.34685 | 0.34685 | 0.34685 | 0.0 | 2.71 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0019257 | 0.0019257 | 0.0019257 | 0.0 | 0.02 Other | | 0.8617 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27687 ave 27687 max 27687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27687 Ave neighs/atom = 238.681 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 : 1658558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658558 -232.80159 -232.80159 -27.860264 39.077143 -1.0868698 -121.57107 -232.80159 0 1658600 -232.80195 -232.80195 -14.333066 -10.053221 -9.0561422 -23.889835 -232.80195 0 1658700 -232.80197 -232.80197 0.052240702 -0.026934202 0.24036071 -0.056704404 -232.80197 0 1658800 -232.80197 -232.80197 0.094158311 0.10537284 -0.16689232 0.34399441 -232.80197 0 1658900 -232.80197 -232.80197 0.01655243 0.079487508 -0.0076672921 -0.022162927 -232.80197 0 1659000 -232.80197 -232.80197 0.0007523246 0.00088179799 0.00068040304 0.00069477277 -232.80197 0 1659048 -232.80197 -232.80197 9.6660534e-05 0.0001068154 8.3780078e-05 9.9386126e-05 -232.80197 0 Loop time of 6.84985 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.801593735 -232.801969902 -232.801969902 Force two-norm initial, final = 0.286083 3.79764e-07 Force max component initial, final = 0.266139 2.33803e-07 Final line search alpha, max atom move = 1 2.33803e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9274 | 5.9274 | 5.9274 | 0.0 | 86.53 Neigh | 0.41422 | 0.41422 | 0.41422 | 0.0 | 6.05 Comm | 0.071862 | 0.071862 | 0.071862 | 0.0 | 1.05 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.01 Other | | 0.4352 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27707 ave 27707 max 27707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27707 Ave neighs/atom = 238.853 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659048 -232.84548 -232.84548 -46.747396 62.181937 -4.4821469 -197.94198 -232.84548 0 1659100 -232.8464 -232.8464 11.920428 24.315999 -7.0970388 18.542322 -232.8464 0 1659200 -232.84644 -232.84644 -1.4146835 -1.0897564 3.5222306 -6.6765247 -232.84644 0 1659300 -232.84645 -232.84645 0.45492756 -0.029807487 2.0787162 -0.68412603 -232.84645 0 1659400 -232.84645 -232.84645 0.39596269 0.37171348 0.50188283 0.31429175 -232.84645 0 1659500 -232.84645 -232.84645 0.017324074 0.10435062 0.14786002 -0.20023842 -232.84645 0 1659600 -232.84645 -232.84645 -0.0022539003 0.00061217218 -0.0032986379 -0.0040752351 -232.84645 0 1659700 -232.84645 -232.84645 0.00013885095 0.00033729861 6.6658707e-05 1.259553e-05 -232.84645 0 1659800 -232.84645 -232.84645 9.4905359e-07 3.2244094e-06 2.625789e-07 -6.3982755e-07 -232.84645 0 1659900 -232.84645 -232.84645 1.8802542e-09 1.9708167e-09 -3.6272152e-10 4.0326673e-09 -232.84645 0 1660000 -232.84645 -232.84645 8.8091195e-10 1.7954388e-09 -1.3653549e-09 2.2126519e-09 -232.84645 0 1660009 -232.84645 -232.84645 -3.9890053e-10 2.6250479e-10 -2.9349784e-10 -1.1657085e-09 -232.84645 0 Loop time of 13.3602 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.845483297 -232.846446032 -232.846446032 Force two-norm initial, final = 0.464475 4.89923e-12 Force max component initial, final = 0.433283 2.55175e-12 Final line search alpha, max atom move = 1 2.55175e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.632 | 11.632 | 11.632 | 0.0 | 87.06 Neigh | 0.52377 | 0.52377 | 0.52377 | 0.0 | 3.92 Comm | 0.42236 | 0.42236 | 0.42236 | 0.0 | 3.16 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.022331 | 0.022331 | 0.022331 | 0.0 | 0.17 Other | | 0.7596 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27730 ave 27730 max 27730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27730 Ave neighs/atom = 239.052 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660009 -232.90567 -232.90567 -67.114596 78.189933 -8.9887997 -270.54492 -232.90567 0 1660100 -232.90746 -232.90746 -1.1691115 3.8802411 6.6216853 -14.009261 -232.90746 0 1660200 -232.90749 -232.90749 0.077997164 0.29673901 -0.17393188 0.11118436 -232.90749 0 1660300 -232.90749 -232.90749 -0.026439461 -0.070924967 0.031151002 -0.039544419 -232.90749 0 1660400 -232.90749 -232.90749 0.20018289 -0.10765991 0.61573444 0.092474152 -232.90749 0 1660500 -232.90749 -232.90749 -0.013425417 -0.036942781 0.0044289698 -0.0077624404 -232.90749 0 1660600 -232.90749 -232.90749 0.029876 0.026267526 0.035175064 0.028185409 -232.90749 0 1660700 -232.90749 -232.90749 0.0010615972 0.0040029181 -0.0023976834 0.0015795567 -232.90749 0 1660800 -232.90749 -232.90749 -6.2940012e-05 -3.9825368e-05 -5.0309821e-05 -9.8684847e-05 -232.90749 0 1660900 -232.90749 -232.90749 -9.7732325e-09 1.1815259e-08 -5.271296e-08 1.1578003e-08 -232.90749 0 1661000 -232.90749 -232.90749 3.7822063e-09 3.7910526e-09 3.6971336e-09 3.8584326e-09 -232.90749 0 1661023 -232.90749 -232.90749 7.3010545e-09 5.063786e-09 1.8881834e-09 1.4951194e-08 -232.90749 0 Loop time of 14.4066 on 1 procs for 1014 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.905674465 -232.90749169 -232.90749169 Force two-norm initial, final = 0.630489 3.52477e-11 Force max component initial, final = 0.592112 3.27232e-11 Final line search alpha, max atom move = 1 3.27232e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.363 | 12.363 | 12.363 | 0.0 | 85.81 Neigh | 0.81013 | 0.81013 | 0.81013 | 0.0 | 5.62 Comm | 0.32341 | 0.32341 | 0.32341 | 0.0 | 2.24 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.00 Modify | 0.022388 | 0.022388 | 0.022388 | 0.0 | 0.16 Other | | 0.8874 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27778 ave 27778 max 27778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27778 Ave neighs/atom = 239.466 Neighbor list builds = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661023 -232.9814 -232.9814 -80.044178 96.014412 -4.5002908 -331.64666 -232.9814 0 1661100 -232.98414 -232.98414 9.2698595 19.456739 34.765213 -26.412374 -232.98414 0 1661200 -232.98419 -232.98419 -0.026992986 -0.1789984 -0.017685833 0.11570527 -232.98419 0 1661300 -232.9842 -232.9842 0.17031299 0.50232619 0.01273432 -0.0041215338 -232.9842 0 1661400 -232.9842 -232.9842 0.26966878 0.12123154 0.49892381 0.18885099 -232.9842 0 1661500 -232.9842 -232.9842 0.024441316 0.045240317 0.012243029 0.015840601 -232.9842 0 1661596 -232.9842 -232.9842 0.00305108 -0.0040850812 -0.0017867584 0.01502508 -232.9842 0 Loop time of 8.3019 on 1 procs for 573 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.981396742 -232.984195736 -232.984195736 Force two-norm initial, final = 0.772836 3.74493e-05 Force max component initial, final = 0.72567 3.2878e-05 Final line search alpha, max atom move = 1 3.2878e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8962 | 6.8962 | 6.8962 | 0.0 | 83.07 Neigh | 0.5958 | 0.5958 | 0.5958 | 0.0 | 7.18 Comm | 0.25985 | 0.25985 | 0.25985 | 0.0 | 3.13 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.021586 | 0.021586 | 0.021586 | 0.0 | 0.26 Other | | 0.5283 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27774 ave 27774 max 27774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27774 Ave neighs/atom = 239.431 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 : 1661596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661596 -233.07113 -233.07113 -89.972163 109.44716 -1.3513041 -378.01235 -233.07113 0 1661600 -233.07317 -233.07317 145.61492 206.09421 389.43407 -158.68352 -233.07317 0 1661700 -233.07491 -233.07491 -16.356914 -0.68413316 -21.148192 -27.238416 -233.07491 0 1661800 -233.07494 -233.07494 0.29992367 0.24065894 0.33229593 0.32681615 -233.07494 0 1661900 -233.07495 -233.07495 1.3717474 1.0666404 1.1496661 1.8989356 -233.07495 0 1662000 -233.07495 -233.07495 0.013054246 0.01960615 0.0057275406 0.013829047 -233.07495 0 1662100 -233.07495 -233.07495 -5.7451985e-07 -1.505131e-05 -3.4439438e-06 1.6771695e-05 -233.07495 0 1662200 -233.07495 -233.07495 -3.1802919e-06 -5.1491797e-06 6.5377145e-06 -1.092941e-05 -233.07495 0 1662291 -233.07495 -233.07495 -3.6953057e-08 -2.3481391e-07 4.2198511e-08 8.1756231e-08 -233.07495 0 Loop time of 9.95489 on 1 procs for 695 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.071126585 -233.074945182 -233.074945182 Force two-norm initial, final = 0.88152 5.54953e-10 Force max component initial, final = 0.826895 5.13408e-10 Final line search alpha, max atom move = 1 5.13408e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3815 | 8.3815 | 8.3815 | 0.0 | 84.19 Neigh | 0.59414 | 0.59414 | 0.59414 | 0.0 | 5.97 Comm | 0.35271 | 0.35271 | 0.35271 | 0.0 | 3.54 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.021765 | 0.021765 | 0.021765 | 0.0 | 0.22 Other | | 0.6046 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27648 ave 27648 max 27648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27648 Ave neighs/atom = 238.345 Neighbor list builds = 114 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 : 1662291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662291 -233.17256 -233.17256 -97.057025 120.47052 1.8927544 -413.53435 -233.17256 0 1662300 -233.17589 -233.17589 -220.93771 -207.76647 -315.73356 -139.31311 -233.17589 0 1662400 -233.17726 -233.17726 -3.1515253 -6.4221426 0.95570627 -3.9881396 -233.17726 0 1662500 -233.17728 -233.17728 0.67916638 -0.32598449 -0.11196598 2.4754496 -233.17728 0 1662600 -233.17728 -233.17728 -0.39254678 -0.77551938 -0.70951981 0.30739884 -233.17728 0 1662700 -233.17728 -233.17728 0.12900807 0.19287962 0.075711602 0.11843299 -233.17728 0 1662800 -233.17728 -233.17728 0.061181896 0.077411065 0.086844972 0.01928965 -233.17728 0 1662900 -233.17728 -233.17728 -0.0080208431 -0.011823547 -0.0063028119 -0.0059361703 -233.17728 0 1663000 -233.17728 -233.17728 -0.00090157311 0.013833267 -0.0081839109 -0.0083540751 -233.17728 0 1663100 -233.17728 -233.17728 -0.00056444057 -0.00090963192 -0.0020733627 0.001289673 -233.17728 0 1663200 -233.17728 -233.17728 5.5547121e-05 -0.00013558972 -0.0013502026 0.0016524337 -233.17728 0 1663235 -233.17728 -233.17728 5.0448086e-05 0.00011407325 0.0022363031 -0.002199032 -233.17728 0 Loop time of 13.2875 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 = -233.172563702 -233.177279413 -233.177279413 Force two-norm initial, final = 0.965334 9.5819e-06 Force max component initial, final = 0.904313 4.88911e-06 Final line search alpha, max atom move = 1 4.88911e-06 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.301 | 11.301 | 11.301 | 0.0 | 85.05 Neigh | 0.62367 | 0.62367 | 0.62367 | 0.0 | 4.69 Comm | 0.37838 | 0.37838 | 0.37838 | 0.0 | 2.85 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.0018878 | 0.0018878 | 0.0018878 | 0.0 | 0.01 Other | | 0.9819 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663235 -233.28207 -233.28207 -105.2498 118.9836 5.074853 -439.80785 -233.28207 0 1663300 -233.28727 -233.28727 -2.3988729 -26.156814 -3.3255875 22.285783 -233.28727 0 1663400 -233.28744 -233.28744 -0.32117341 -0.45108315 -1.1365929 0.62415582 -233.28744 0 1663500 -233.28745 -233.28745 -0.45990865 -0.73614401 0.23294981 -0.87653176 -233.28745 0 1663600 -233.28745 -233.28745 0.070919736 0.098117674 0.080466429 0.034175105 -233.28745 0 1663700 -233.28745 -233.28745 0.0006474248 0.00056707117 -0.0064521354 0.0078273386 -233.28745 0 1663799 -233.28745 -233.28745 -7.7712002e-06 -3.3652646e-05 -5.0375095e-05 6.071414e-05 -233.28745 0 Loop time of 8.42196 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.282069047 -233.28744767 -233.28744767 Force two-norm initial, final = 1.02135 3.0111e-07 Force max component initial, final = 0.961449 1.32743e-07 Final line search alpha, max atom move = 1 1.32743e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9106 | 6.9106 | 6.9106 | 0.0 | 82.05 Neigh | 0.80744 | 0.80744 | 0.80744 | 0.0 | 9.59 Comm | 0.25788 | 0.25788 | 0.25788 | 0.0 | 3.06 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.01 Other | | 0.4447 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27675 ave 27675 max 27675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27675 Ave neighs/atom = 238.578 Neighbor list builds = 151 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663799 -233.39465 -233.39465 -110.81002 106.78579 11.084658 -450.30051 -233.39465 0 1663800 -233.39496 -233.39496 64.126016 95.096012 60.798425 36.483609 -233.39496 0 1663900 -233.40024 -233.40024 -0.82504056 0.14596465 -1.218986 -1.4021004 -233.40024 0 1664000 -233.4003 -233.4003 -3.2157724 -2.7583526 -2.9886905 -3.9002741 -233.4003 0 1664100 -233.4003 -233.4003 -1.9284445 -1.010769 -4.0692046 -0.70535994 -233.4003 0 1664200 -233.4003 -233.4003 0.08966673 0.095176684 0.10072284 0.073100669 -233.4003 0 1664300 -233.4003 -233.4003 -0.012467257 -0.085316235 0.027559171 0.020355294 -233.4003 0 1664400 -233.4003 -233.4003 -0.00035351671 -0.00089191978 -0.00018260327 1.3972937e-05 -233.4003 0 1664500 -233.4003 -233.4003 -2.1667373e-05 6.376999e-05 4.0374843e-05 -0.00016914695 -233.4003 0 1664536 -233.4003 -233.4003 2.5749455e-07 -1.7031376e-05 8.9538802e-06 8.8499793e-06 -233.4003 0 Loop time of 10.4502 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.394648211 -233.400297872 -233.400297872 Force two-norm initial, final = 1.03752 7.43189e-08 Force max component initial, final = 0.984053 3.71983e-08 Final line search alpha, max atom move = 1 3.71983e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0116 | 9.0116 | 9.0116 | 0.0 | 86.23 Neigh | 0.58361 | 0.58361 | 0.58361 | 0.0 | 5.58 Comm | 0.24354 | 0.24354 | 0.24354 | 0.0 | 2.33 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.0015619 | 0.0015619 | 0.0015619 | 0.0 | 0.01 Other | | 0.6095 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664536 -233.50404 -233.50404 -102.59996 91.474314 22.751825 -422.02603 -233.50404 0 1664600 -233.50906 -233.50906 23.194128 24.939904 9.2769819 35.365499 -233.50906 0 1664700 -233.50923 -233.50923 0.60544368 -0.21355334 0.86175467 1.1681297 -233.50923 0 1664800 -233.50923 -233.50923 0.25321584 0.24149835 -0.30316512 0.82131429 -233.50923 0 1664900 -233.50923 -233.50923 0.75162974 -0.98238609 1.2638853 1.97339 -233.50923 0 1665000 -233.50923 -233.50923 -0.23418967 -0.25320356 -0.39446497 -0.054900472 -233.50923 0 1665100 -233.50923 -233.50923 -0.00040634249 -0.00034661738 -0.00052458249 -0.0003478276 -233.50923 0 1665200 -233.50923 -233.50923 -0.00020801908 4.4177146e-05 -0.00027514122 -0.00039309317 -233.50923 0 1665300 -233.50923 -233.50923 3.3617669e-07 3.2510227e-07 3.1911887e-07 3.6430892e-07 -233.50923 0 1665400 -233.50923 -233.50923 -1.2497763e-10 -2.1524783e-09 -9.3734286e-10 2.7148882e-09 -233.50923 0 1665500 -233.50923 -233.50923 -9.0295815e-10 -1.4185719e-09 -9.4365833e-10 -3.4664423e-10 -233.50923 0 1665517 -233.50923 -233.50923 -2.340725e-10 6.3215409e-10 -2.7771942e-10 -1.0566522e-09 -233.50923 0 Loop time of 13.6843 on 1 procs for 981 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.504038874 -233.509234927 -233.509234927 Force two-norm initial, final = 0.970169 3.42878e-12 Force max component initial, final = 0.921951 2.30873e-12 Final line search alpha, max atom move = 1 2.30873e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.649 | 11.649 | 11.649 | 0.0 | 85.13 Neigh | 0.58176 | 0.58176 | 0.58176 | 0.0 | 4.25 Comm | 0.46891 | 0.46891 | 0.46891 | 0.0 | 3.43 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.0020549 | 0.0020549 | 0.0020549 | 0.0 | 0.02 Other | | 0.9817 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 Neighbor list builds = 113 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665517 -233.60244 -233.60244 -90.902715 60.80074 36.325887 -369.83477 -233.60244 0 1665600 -233.60645 -233.60645 -25.532429 -2.0076406 -61.14291 -13.446735 -233.60645 0 1665700 -233.60652 -233.60652 -0.1235472 -0.57531932 0.14472075 0.059956974 -233.60652 0 1665800 -233.60652 -233.60652 -0.30234759 0.85819121 -1.6658928 -0.099341147 -233.60652 0 1665900 -233.60652 -233.60652 -0.0031573426 0.0088894666 0.0045780143 -0.022939509 -233.60652 0 1666000 -233.60652 -233.60652 -0.013012156 0.013822412 -0.087430438 0.034571559 -233.60652 0 1666100 -233.60652 -233.60652 -0.00012576445 -0.00010360683 -0.00015463674 -0.00011904977 -233.60652 0 1666200 -233.60652 -233.60652 -4.1661852e-05 -1.7961387e-05 -5.0709945e-05 -5.6314224e-05 -233.60652 0 1666300 -233.60652 -233.60652 1.304751e-08 1.5892277e-08 2.8936478e-09 2.0356606e-08 -233.60652 0 1666400 -233.60652 -233.60652 -2.743634e-09 -4.6829673e-09 -8.2871971e-10 -2.7192151e-09 -233.60652 0 Loop time of 12.4312 on 1 procs for 883 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.602437133 -233.606518408 -233.606518408 Force two-norm initial, final = 0.845632 1.22564e-11 Force max component initial, final = 0.807682 1.02227e-11 Final line search alpha, max atom move = 1 1.02227e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.692 | 10.692 | 10.692 | 0.0 | 86.01 Neigh | 0.68753 | 0.68753 | 0.68753 | 0.0 | 5.53 Comm | 0.30148 | 0.30148 | 0.30148 | 0.0 | 2.43 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.00 Modify | 0.034487 | 0.034487 | 0.034487 | 0.0 | 0.28 Other | | 0.715 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27658 ave 27658 max 27658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27658 Ave neighs/atom = 238.431 Neighbor list builds = 119 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666400 -233.68128 -233.68128 -71.524497 22.32907 56.332638 -293.2352 -233.68128 0 1666500 -233.68382 -233.68382 7.6918311 -7.7839973 27.230672 3.6288192 -233.68382 0 1666600 -233.68386 -233.68386 -2.6674764 -1.3054473 -1.7969794 -4.9000025 -233.68386 0 1666700 -233.68386 -233.68386 -0.29843605 0.51510877 0.12940686 -1.5398238 -233.68386 0 1666800 -233.68386 -233.68386 -0.033043526 -0.13091966 -0.41997172 0.4517608 -233.68386 0 1666900 -233.68386 -233.68386 -0.13422446 -0.3089296 -0.30658064 0.21283685 -233.68386 0 1667000 -233.68386 -233.68386 -0.0082673435 -0.0094870346 -0.011444952 -0.0038700433 -233.68386 0 1667100 -233.68386 -233.68386 -0.045410042 0.0048206538 -0.06686128 -0.074189499 -233.68386 0 1667200 -233.68386 -233.68386 -0.002223834 -0.0019010724 -0.0024280304 -0.0023423992 -233.68386 0 1667300 -233.68386 -233.68386 2.8903814e-07 7.199592e-07 2.148376e-05 -2.1336605e-05 -233.68386 0 1667394 -233.68386 -233.68386 6.9884026e-09 -1.507926e-09 -9.1566177e-09 3.1629751e-08 -233.68386 0 Loop time of 13.9898 on 1 procs for 994 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.681277141 -233.683859625 -233.683859625 Force two-norm initial, final = 0.672407 9.5513e-11 Force max component initial, final = 0.640229 6.90678e-11 Final line search alpha, max atom move = 1 6.90678e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.083 | 12.083 | 12.083 | 0.0 | 86.37 Neigh | 0.76616 | 0.76616 | 0.76616 | 0.0 | 5.48 Comm | 0.28018 | 0.28018 | 0.28018 | 0.0 | 2.00 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.022477 | 0.022477 | 0.022477 | 0.0 | 0.16 Other | | 0.8381 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27670 ave 27670 max 27670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27670 Ave neighs/atom = 238.534 Neighbor list builds = 133 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 : 1667394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667394 -233.73333 -233.73333 -45.749926 -22.871117 74.264615 -188.64328 -233.73333 0 1667400 -233.73407 -233.73407 -12.453043 -42.527837 -10.352999 15.521706 -233.73407 0 1667500 -233.73444 -233.73444 -0.56363006 -1.6777454 5.3999696 -5.4131144 -233.73444 0 1667600 -233.73445 -233.73445 -0.16058349 -0.83838243 0.7440707 -0.38743875 -233.73445 0 1667700 -233.73445 -233.73445 0.061149289 0.48091161 -0.12857463 -0.16888911 -233.73445 0 1667800 -233.73445 -233.73445 0.23690617 0.14023382 0.30761043 0.26287425 -233.73445 0 1667900 -233.73445 -233.73445 0.00044036328 -0.0017749726 0.0019510971 0.0011449654 -233.73445 0 1668000 -233.73445 -233.73445 8.1221719e-05 0.00013312062 4.5293034e-05 6.52515e-05 -233.73445 0 1668100 -233.73445 -233.73445 1.1799072e-06 1.6124886e-06 1.1649344e-06 7.6229865e-07 -233.73445 0 1668200 -233.73445 -233.73445 8.8848725e-09 1.772959e-08 6.546244e-09 2.378783e-09 -233.73445 0 1668300 -233.73445 -233.73445 -3.4785547e-11 2.5769876e-09 -1.4442646e-09 -1.2370797e-09 -233.73445 0 1668309 -233.73445 -233.73445 -2.5187086e-10 -2.5991652e-10 -1.0463511e-09 5.50655e-10 -233.73445 0 Loop time of 12.4967 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.733330128 -233.734447207 -233.734447207 Force two-norm initial, final = 0.457375 3.45482e-12 Force max component initial, final = 0.411787 2.28356e-12 Final line search alpha, max atom move = 1 2.28356e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.941 | 10.941 | 10.941 | 0.0 | 87.55 Neigh | 0.25316 | 0.25316 | 0.25316 | 0.0 | 2.03 Comm | 0.38869 | 0.38869 | 0.38869 | 0.0 | 3.11 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.00 Modify | 0.022271 | 0.022271 | 0.022271 | 0.0 | 0.18 Other | | 0.8913 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27647 ave 27647 max 27647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27647 Ave neighs/atom = 238.336 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668309 -233.75441 -233.75441 -19.661112 -73.689826 90.253893 -75.547404 -233.75441 0 1668400 -233.75463 -233.75463 -0.24877917 -0.30820623 -0.22269255 -0.21543874 -233.75463 0 1668500 -233.75463 -233.75463 -1.8256928 -1.5669097 -0.68703161 -3.2231372 -233.75463 0 1668600 -233.75463 -233.75463 -0.036629382 0.067184239 -0.070315045 -0.10675734 -233.75463 0 1668700 -233.75463 -233.75463 -0.13851941 -0.19674788 0.052135813 -0.27094617 -233.75463 0 1668800 -233.75463 -233.75463 -0.0001357381 -0.00084061931 -7.5095582e-06 0.00044091458 -233.75463 0 1668900 -233.75463 -233.75463 -0.00023148468 -0.00015350134 -0.00053925549 -1.6971993e-06 -233.75463 0 1669000 -233.75463 -233.75463 -0.00041852496 -0.00025751934 -0.00053357067 -0.00046448489 -233.75463 0 1669100 -233.75463 -233.75463 -6.4626221e-08 -2.4984353e-08 -5.9334437e-08 -1.0955987e-07 -233.75463 0 1669200 -233.75463 -233.75463 -6.9886044e-10 1.2147341e-09 -1.476665e-08 1.1455334e-08 -233.75463 0 1669300 -233.75463 -233.75463 -7.6422259e-10 -8.0697592e-10 5.9667035e-10 -2.0823622e-09 -233.75463 0 1669301 -233.75463 -233.75463 8.5759849e-10 9.1289392e-10 7.3297901e-10 9.2692254e-10 -233.75463 0 Loop time of 13.451 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 = -233.754405545 -233.754630045 -233.754630045 Force two-norm initial, final = 0.30636 4.68062e-12 Force max component initial, final = 0.196991 2.0232e-12 Final line search alpha, max atom move = 1 2.0232e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.943 | 11.943 | 11.943 | 0.0 | 88.79 Neigh | 0.24422 | 0.24422 | 0.24422 | 0.0 | 1.82 Comm | 0.32632 | 0.32632 | 0.32632 | 0.0 | 2.43 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.00 Modify | 0.038696 | 0.038696 | 0.038696 | 0.0 | 0.29 Other | | 0.8982 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27800 ave 27800 max 27800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27800 Ave neighs/atom = 239.655 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669301 -233.74487 -233.74487 11.569706 -114.37871 103.42077 45.667056 -233.74487 0 1669400 -233.745 -233.745 0.73669284 0.39347831 -0.15248137 1.9690816 -233.745 0 1669500 -233.745 -233.745 0.31249696 0.25013639 0.84268063 -0.15532614 -233.745 0 1669600 -233.745 -233.745 0.11467191 0.32663207 -0.415128 0.43251166 -233.745 0 1669700 -233.745 -233.745 -0.0033569491 0.010842944 -0.062502118 0.041588326 -233.745 0 1669800 -233.745 -233.745 0.04856205 0.083270747 0.1402685 -0.077853098 -233.745 0 1669874 -233.745 -233.745 0.0079488832 0.0011560648 0.011214938 0.011475647 -233.745 0 Loop time of 7.8043 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.744874875 -233.74500197 -233.74500197 Force two-norm initial, final = 0.352081 5.53535e-05 Force max component initial, final = 0.249633 2.50451e-05 Final line search alpha, max atom move = 1 2.50451e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9205 | 6.9205 | 6.9205 | 0.0 | 88.68 Neigh | 0.19217 | 0.19217 | 0.19217 | 0.0 | 2.46 Comm | 0.13921 | 0.13921 | 0.13921 | 0.0 | 1.78 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.01 Other | | 0.5511 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27627 ave 27627 max 27627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27627 Ave neighs/atom = 238.164 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 : 1669874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669874 -233.70939 -233.70939 36.518593 -144.4204 110.19161 143.78457 -233.70939 0 1669900 -233.70998 -233.70998 3.8120356 5.2487424 -0.29573034 6.4830947 -233.70998 0 1670000 -233.71004 -233.71004 2.3452368 0.97458328 1.3802419 4.6808853 -233.71004 0 1670100 -233.71005 -233.71005 0.44933052 1.7529648 -0.073348919 -0.33162429 -233.71005 0 1670200 -233.71005 -233.71005 0.024939521 0.086569649 0.13161291 -0.14336399 -233.71005 0 1670300 -233.71005 -233.71005 -0.030866879 -0.0065831989 0.04852781 -0.13454525 -233.71005 0 1670400 -233.71005 -233.71005 -0.074481305 -0.035151601 -0.032662606 -0.15562971 -233.71005 0 1670500 -233.71005 -233.71005 -0.016200554 -0.005771878 -0.015542265 -0.02728752 -233.71005 0 1670600 -233.71005 -233.71005 -0.014699568 -0.013251896 -0.013253343 -0.017593463 -233.71005 0 1670671 -233.71005 -233.71005 0.00057116318 0.0046893618 -0.0038153486 0.00083947636 -233.71005 0 Loop time of 11.016 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.709388952 -233.710045551 -233.710045551 Force two-norm initial, final = 0.511467 1.3691e-05 Force max component initial, final = 0.315209 1.02386e-05 Final line search alpha, max atom move = 1 1.02386e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6446 | 9.6446 | 9.6446 | 0.0 | 87.55 Neigh | 0.30563 | 0.30563 | 0.30563 | 0.0 | 2.77 Comm | 0.29373 | 0.29373 | 0.29373 | 0.0 | 2.67 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0016346 | 0.0016346 | 0.0016346 | 0.0 | 0.01 Other | | 0.77 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27621 ave 27621 max 27621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27621 Ave neighs/atom = 238.112 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 : 1670671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670671 -233.65539 -233.65539 54.153325 -166.56754 111.10364 217.92387 -233.65539 0 1670700 -233.65667 -233.65667 16.708635 -39.431777 77.98659 11.571093 -233.65667 0 1670800 -233.65678 -233.65678 -1.1969346 -6.0316317 5.2323603 -2.7915324 -233.65678 0 1670900 -233.65678 -233.65678 -0.26368927 -0.019077826 -0.50560634 -0.26638365 -233.65678 0 1671000 -233.65678 -233.65678 0.060832135 0.0094138967 0.12607429 0.047008221 -233.65678 0 1671100 -233.65678 -233.65678 0.048978876 0.037050439 0.059940777 0.049945411 -233.65678 0 1671200 -233.65678 -233.65678 1.9810437e-05 4.3529882e-05 4.0978601e-05 -2.5077171e-05 -233.65678 0 1671300 -233.65678 -233.65678 3.7819426e-05 0.00010661008 -1.1278227e-05 1.8126425e-05 -233.65678 0 1671400 -233.65678 -233.65678 1.1792155e-07 4.5011712e-07 4.4555662e-07 -5.4190908e-07 -233.65678 0 1671500 -233.65678 -233.65678 5.0614067e-10 1.0076338e-09 9.5511461e-10 -4.4432638e-10 -233.65678 0 1671600 -233.65678 -233.65678 2.7975735e-10 4.6638309e-09 -2.3550222e-09 -1.4695367e-09 -233.65678 0 1671615 -233.65678 -233.65678 -8.0755812e-10 -1.5180144e-09 -1.7374595e-10 -7.3091397e-10 -233.65678 0 Loop time of 12.9906 on 1 procs for 944 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.655394684 -233.656777454 -233.656777454 Force two-norm initial, final = 0.656233 4.23946e-12 Force max component initial, final = 0.475679 3.31493e-12 Final line search alpha, max atom move = 1 3.31493e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.309 | 11.309 | 11.309 | 0.0 | 87.06 Neigh | 0.44968 | 0.44968 | 0.44968 | 0.0 | 3.46 Comm | 0.40396 | 0.40396 | 0.40396 | 0.0 | 3.11 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.0018795 | 0.0018795 | 0.0018795 | 0.0 | 0.01 Other | | 0.8254 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 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 : 1671615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671615 -233.70947 -233.70947 -53.512621 -1.6593401 50.650512 -209.52903 -233.70947 0 1671700 -233.71069 -233.71069 -1.9792359 -1.2364677 -0.64670881 -4.0545313 -233.71069 0 1671800 -233.71073 -233.71073 0.062066933 1.3228286 -1.2923691 0.15574128 -233.71073 0 1671900 -233.71073 -233.71073 0.49555947 0.45212574 0.56148136 0.47307131 -233.71073 0 1672000 -233.71073 -233.71073 -0.32873014 -0.26767718 -0.5862485 -0.13226474 -233.71073 0 1672100 -233.71073 -233.71073 -0.10090414 -0.048230981 -0.15875304 -0.095728402 -233.71073 0 1672200 -233.71073 -233.71073 -0.0023496559 -0.010330549 -0.00044262866 0.00372421 -233.71073 0 1672300 -233.71073 -233.71073 -0.00020710774 -0.00014248607 -0.00043465211 -4.4185035e-05 -233.71073 0 1672400 -233.71073 -233.71073 -3.3741238e-09 -2.5336999e-09 -5.838654e-09 -1.7500174e-09 -233.71073 0 1672456 -233.71073 -233.71073 -1.3662245e-09 -1.7029052e-09 -8.1570822e-10 -1.5800602e-09 -233.71073 0 Loop time of 11.729 on 1 procs for 841 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.709470413 -233.710734896 -233.710734896 Force two-norm initial, final = 0.483329 1.33171e-11 Force max component initial, final = 0.457417 3.71705e-12 Final line search alpha, max atom move = 1 3.71705e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.152 | 10.152 | 10.152 | 0.0 | 86.55 Neigh | 0.46572 | 0.46572 | 0.46572 | 0.0 | 3.97 Comm | 0.28067 | 0.28067 | 0.28067 | 0.0 | 2.39 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.001698 | 0.001698 | 0.001698 | 0.0 | 0.01 Other | | 0.8288 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 Neighbor list builds = 103 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 : 1672456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672456 -233.65229 -233.65229 58.378017 -180.67068 125.13054 230.67419 -233.65229 0 1672500 -233.65376 -233.65376 -7.5093522 5.2099352 28.628704 -56.366696 -233.65376 0 1672600 -233.65383 -233.65383 -0.038786771 -0.43293266 -0.1496115 0.46618385 -233.65383 0 1672700 -233.65383 -233.65383 -0.1355884 0.77624785 -0.05212464 -1.1308884 -233.65383 0 1672800 -233.65384 -233.65384 0.14908049 0.045069503 -0.084638222 0.48681018 -233.65384 0 1672900 -233.65384 -233.65384 0.00060711586 -0.015882481 -0.013796965 0.031500793 -233.65384 0 1673000 -233.65384 -233.65384 -0.00086475575 -0.00072906201 -0.0011124541 -0.00075275116 -233.65384 0 1673100 -233.65384 -233.65384 -7.9355343e-05 -0.0001079745 -5.9392271e-05 -7.0699259e-05 -233.65384 0 1673200 -233.65384 -233.65384 -3.078227e-09 -4.7401388e-08 1.2522441e-08 2.5644266e-08 -233.65384 0 1673300 -233.65384 -233.65384 1.7404249e-08 -2.133126e-08 1.1245785e-08 6.2298222e-08 -233.65384 0 1673400 -233.65384 -233.65384 1.3752209e-10 -1.2535172e-09 8.583563e-10 8.0772715e-10 -233.65384 0 1673426 -233.65384 -233.65384 -2.005339e-09 -1.8049289e-09 -2.1301155e-09 -2.0809726e-09 -233.65384 0 Loop time of 13.2557 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.652290575 -233.653835263 -233.653835263 Force two-norm initial, final = 0.706178 7.6445e-12 Force max component initial, final = 0.503508 4.64927e-12 Final line search alpha, max atom move = 1 4.64927e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.717 | 11.717 | 11.717 | 0.0 | 88.39 Neigh | 0.34455 | 0.34455 | 0.34455 | 0.0 | 2.60 Comm | 0.21605 | 0.21605 | 0.21605 | 0.0 | 1.63 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.022326 | 0.022326 | 0.022326 | 0.0 | 0.17 Other | | 0.9551 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27625 ave 27625 max 27625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27625 Ave neighs/atom = 238.147 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 : 1673426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673426 -233.59048 -233.59048 64.778696 -175.04253 114.92071 254.45791 -233.59048 0 1673500 -233.59222 -233.59222 -2.3812318 -1.5605146 1.3884001 -6.971581 -233.59222 0 1673600 -233.59227 -233.59227 0.11078184 0.061399307 -0.20594305 0.47688925 -233.59227 0 1673700 -233.59227 -233.59227 -0.049738047 -0.046593068 -0.045934502 -0.056686571 -233.59227 0 1673800 -233.59227 -233.59227 0.0047465488 0.021315387 0.0059172775 -0.012993018 -233.59227 0 1673871 -233.59227 -233.59227 1.5026809e-05 9.8362284e-06 1.9809804e-05 1.5434396e-05 -233.59227 0 Loop time of 6.34701 on 1 procs for 445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.590481143 -233.592272696 -233.592272696 Force two-norm initial, final = 0.731604 6.2815e-08 Force max component initial, final = 0.555504 4.32459e-08 Final line search alpha, max atom move = 1 4.32459e-08 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2806 | 5.2806 | 5.2806 | 0.0 | 83.20 Neigh | 0.4753 | 0.4753 | 0.4753 | 0.0 | 7.49 Comm | 0.20923 | 0.20923 | 0.20923 | 0.0 | 3.30 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.01 Other | | 0.3808 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27782 ave 27782 max 27782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27782 Ave neighs/atom = 239.5 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673871 -233.53103 -233.53103 59.756746 -161.62618 96.135608 244.76081 -233.53103 0 1673900 -233.53255 -233.53255 -5.4455426 -7.0473917 -1.2586703 -8.0305657 -233.53255 0 1674000 -233.53267 -233.53267 -0.33596111 -0.28822563 -0.30626108 -0.41339662 -233.53267 0 1674100 -233.53267 -233.53267 -0.02067606 -0.1037445 -0.092674922 0.13439124 -233.53267 0 1674200 -233.53267 -233.53267 0.00067066478 -0.0020966091 0.0026014011 0.0015072024 -233.53267 0 1674300 -233.53267 -233.53267 0.00048792361 0.00064679819 0.00047646885 0.0003405038 -233.53267 0 1674400 -233.53267 -233.53267 2.0927351e-06 2.2688345e-06 2.2402738e-06 1.7690969e-06 -233.53267 0 1674500 -233.53267 -233.53267 -7.008088e-09 -2.3966646e-08 1.9501005e-08 -1.6558623e-08 -233.53267 0 1674591 -233.53267 -233.53267 -2.6119851e-09 -5.8778944e-09 -2.771777e-10 -1.6808833e-09 -233.53267 0 Loop time of 10.0439 on 1 procs for 720 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.531030267 -233.53266756 -233.53266756 Force two-norm initial, final = 0.686083 1.35122e-11 Force max component initial, final = 0.534425 1.28393e-11 Final line search alpha, max atom move = 1 1.28393e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9578 | 8.9578 | 8.9578 | 0.0 | 89.19 Neigh | 0.34533 | 0.34533 | 0.34533 | 0.0 | 3.44 Comm | 0.20399 | 0.20399 | 0.20399 | 0.0 | 2.03 Output | 0.020678 | 0.020678 | 0.020678 | 0.0 | 0.21 Modify | 0.0015223 | 0.0015223 | 0.0015223 | 0.0 | 0.02 Other | | 0.5145 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27799 ave 27799 max 27799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27799 Ave neighs/atom = 239.647 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 : 1674591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674591 -233.47871 -233.47871 55.476796 -131.42284 78.967694 218.88554 -233.47871 0 1674600 -233.47967 -233.47967 79.493298 88.004131 34.441367 116.0344 -233.47967 0 1674700 -233.47997 -233.47997 3.1585341 8.2448559 2.3065409 -1.0757945 -233.47997 0 1674800 -233.47998 -233.47998 0.19042427 -0.20142365 1.2771565 -0.50446008 -233.47998 0 1674900 -233.47998 -233.47998 -0.48589763 0.31024566 -0.82445808 -0.94348048 -233.47998 0 1675000 -233.47999 -233.47999 0.063650399 -0.20470021 -0.17980335 0.57545475 -233.47999 0 1675100 -233.47999 -233.47999 0.015796264 -0.019275415 0.065143471 0.0015207371 -233.47999 0 1675200 -233.47999 -233.47999 0.0050611953 0.0082141858 0.01149148 -0.0045220803 -233.47999 0 1675300 -233.47999 -233.47999 -0.0010706471 -0.023110102 0.022785818 -0.0028876577 -233.47999 0 1675400 -233.47999 -233.47999 -3.6538832e-07 -1.2857273e-07 1.7152182e-07 -1.1391141e-06 -233.47999 0 1675456 -233.47999 -233.47999 -8.2356023e-08 -2.5929343e-07 -1.1165538e-07 1.2388074e-07 -233.47999 0 Loop time of 12.2137 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.478706979 -233.479985589 -233.479985589 Force two-norm initial, final = 0.59456 1.33924e-09 Force max component initial, final = 0.478002 5.66435e-10 Final line search alpha, max atom move = 1 5.66435e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.292 | 10.292 | 10.292 | 0.0 | 84.26 Neigh | 0.5766 | 0.5766 | 0.5766 | 0.0 | 4.72 Comm | 0.34096 | 0.34096 | 0.34096 | 0.0 | 2.79 Output | 0.020793 | 0.020793 | 0.020793 | 0.0 | 0.17 Modify | 0.022125 | 0.022125 | 0.022125 | 0.0 | 0.18 Other | | 0.9613 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27816 ave 27816 max 27816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27816 Ave neighs/atom = 239.793 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675456 -233.43706 -233.43706 42.870811 -103.55588 58.841406 173.32691 -233.43706 0 1675500 -233.43784 -233.43784 3.5003865 13.722292 -0.82916415 -2.3919687 -233.43784 0 1675600 -233.43787 -233.43787 0.042613651 0.11860209 0.19287064 -0.18363178 -233.43787 0 1675700 -233.43787 -233.43787 -0.11423054 -0.67552751 0.075331947 0.25750394 -233.43787 0 1675800 -233.43787 -233.43787 0.069222109 0.10843711 0.019176552 0.080052664 -233.43787 0 1675896 -233.43787 -233.43787 0.0067204931 0.015424548 0.025015747 -0.020278816 -233.43787 0 Loop time of 6.12923 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.437060606 -233.437871001 -233.437871001 Force two-norm initial, final = 0.468107 9.56496e-05 Force max component initial, final = 0.378567 5.46398e-05 Final line search alpha, max atom move = 1 5.46398e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4628 | 5.4628 | 5.4628 | 0.0 | 89.13 Neigh | 0.1608 | 0.1608 | 0.1608 | 0.0 | 2.62 Comm | 0.13318 | 0.13318 | 0.13318 | 0.0 | 2.17 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.01 Other | | 0.3714 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27820 ave 27820 max 27820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27820 Ave neighs/atom = 239.828 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675896 -233.40866 -233.40866 24.548539 -70.599593 37.396001 106.84921 -233.40866 0 1675900 -233.40889 -233.40889 -27.477814 -40.873632 -100.73664 59.176827 -233.40889 0 1676000 -233.40901 -233.40901 -0.96845053 0.062257199 -3.2152702 0.24766144 -233.40901 0 1676100 -233.40902 -233.40902 -0.22544747 -0.71087118 0.42462624 -0.39009748 -233.40902 0 1676200 -233.40902 -233.40902 -0.4736788 -0.79629676 -0.97263006 0.34789041 -233.40902 0 1676300 -233.40902 -233.40902 0.067611694 -0.31535024 0.3738517 0.14433362 -233.40902 0 1676400 -233.40902 -233.40902 0.039703712 0.10418376 0.048364677 -0.033437299 -233.40902 0 1676500 -233.40902 -233.40902 0.010236557 0.015554834 0.027655865 -0.012501029 -233.40902 0 1676600 -233.40902 -233.40902 0.00016999221 0.018433861 -0.0024813795 -0.015442504 -233.40902 0 1676700 -233.40902 -233.40902 1.2381013e-06 1.3376787e-06 1.0545993e-06 1.3220261e-06 -233.40902 0 1676800 -233.40902 -233.40902 1.0494716e-08 3.6297125e-08 2.6645281e-09 -7.477505e-09 -233.40902 0 1676900 -233.40902 -233.40902 3.602163e-08 1.9196335e-08 5.9174931e-08 2.9693624e-08 -233.40902 0 1676913 -233.40902 -233.40902 -1.1994486e-08 -2.6579733e-09 -2.113014e-08 -1.2195346e-08 -233.40902 0 Loop time of 13.7713 on 1 procs for 1017 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.4086565 -233.409017025 -233.409017025 Force two-norm initial, final = 0.297832 7.39128e-11 Force max component initial, final = 0.2334 4.61572e-11 Final line search alpha, max atom move = 1 4.61572e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.232 | 12.232 | 12.232 | 0.0 | 88.82 Neigh | 0.19452 | 0.19452 | 0.19452 | 0.0 | 1.41 Comm | 0.30212 | 0.30212 | 0.30212 | 0.0 | 2.19 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.0020278 | 0.0020278 | 0.0020278 | 0.0 | 0.01 Other | | 1.04 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27851 ave 27851 max 27851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27851 Ave neighs/atom = 240.095 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 : 1676913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676913 -233.39501 -233.39501 13.833078 -34.314444 17.838751 57.974926 -233.39501 0 1677000 -233.3951 -233.3951 0.73643242 0.50297597 0.32603691 1.3802844 -233.3951 0 1677100 -233.39511 -233.39511 0.25558179 0.46395343 0.43127434 -0.1284824 -233.39511 0 1677200 -233.39511 -233.39511 0.35795354 0.11973944 0.21928126 0.73483994 -233.39511 0 1677300 -233.39511 -233.39511 -0.01650596 -0.034916616 -0.059328307 0.044727042 -233.39511 0 1677400 -233.39511 -233.39511 -0.0036295695 0.012260437 -0.04024362 0.017094474 -233.39511 0 1677500 -233.39511 -233.39511 0.001035619 0.00040061885 0.0015086497 0.0011975884 -233.39511 0 1677600 -233.39511 -233.39511 7.8797995e-08 3.5993768e-06 -1.5728115e-06 -1.7901713e-06 -233.39511 0 1677700 -233.39511 -233.39511 -1.1284875e-09 -3.962898e-11 -3.1771131e-09 -1.6872034e-10 -233.39511 0 1677800 -233.39511 -233.39511 -1.1205377e-09 -1.241288e-09 2.1746267e-10 -2.3377878e-09 -233.39511 0 1677836 -233.39511 -233.39511 5.3011126e-10 -7.0932397e-10 2.8378872e-10 2.015869e-09 -233.39511 0 Loop time of 12.4313 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.395012019 -233.39510676 -233.39510676 Force two-norm initial, final = 0.15534 5.31127e-12 Force max component initial, final = 0.126649 4.40365e-12 Final line search alpha, max atom move = 1 4.40365e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.3 | 11.3 | 11.3 | 0.0 | 90.90 Neigh | 0.1181 | 0.1181 | 0.1181 | 0.0 | 0.95 Comm | 0.18593 | 0.18593 | 0.18593 | 0.0 | 1.50 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.00 Modify | 0.0018389 | 0.0018389 | 0.0018389 | 0.0 | 0.01 Other | | 0.8255 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27851 ave 27851 max 27851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27851 Ave neighs/atom = 240.095 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 : 1677836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677836 -233.39668 -233.39668 -1.6068045 8.613519 -1.212676 -12.221257 -233.39668 0 1677900 -233.39669 -233.39669 -0.077858597 0.44366871 -0.016917888 -0.66032661 -233.39669 0 1678000 -233.39669 -233.39669 0.15756855 0.22516319 -0.00050941517 0.24805188 -233.39669 0 1678100 -233.39669 -233.39669 -0.019343224 -0.13099015 -0.041756802 0.11471728 -233.39669 0 1678200 -233.39669 -233.39669 -0.0020728125 -0.0019513576 -0.0020683704 -0.0021987096 -233.39669 0 1678233 -233.39669 -233.39669 0.0002227806 0.0013406465 0.0013445062 -0.0020168109 -233.39669 0 Loop time of 5.34143 on 1 procs for 397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.396684091 -233.396690762 -233.396690762 Force two-norm initial, final = 0.0339681 1.37369e-05 Force max component initial, final = 0.0266989 4.40602e-06 Final line search alpha, max atom move = 1 4.40602e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6392 | 4.6392 | 4.6392 | 0.0 | 86.85 Neigh | 0.046452 | 0.046452 | 0.046452 | 0.0 | 0.87 Comm | 0.25421 | 0.25421 | 0.25421 | 0.0 | 4.76 Output | 0.020478 | 0.020478 | 0.020478 | 0.0 | 0.38 Modify | 0.021193 | 0.021193 | 0.021193 | 0.0 | 0.40 Other | | 0.3599 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 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 : 1678233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678233 -233.41357 -233.41357 -15.923275 39.73903 -20.347183 -67.161672 -233.41357 0 1678300 -233.4137 -233.4137 4.4420626 3.5466647 5.473063 4.30646 -233.4137 0 1678400 -233.41371 -233.41371 -0.077182229 -0.40061995 0.74560507 -0.57653181 -233.41371 0 1678500 -233.41371 -233.41371 -0.037416358 0.24783158 -0.1435995 -0.21648115 -233.41371 0 1678600 -233.41371 -233.41371 -0.17347065 -0.15050227 -0.24900542 -0.12090427 -233.41371 0 1678700 -233.41371 -233.41371 -0.0006399033 -0.0045414547 -0.0059606297 0.0085823745 -233.41371 0 1678800 -233.41371 -233.41371 -8.4678675e-06 -9.147062e-05 9.8637949e-05 -3.2570931e-05 -233.41371 0 1678823 -233.41371 -233.41371 6.70333e-05 -4.5560971e-05 0.00015021024 9.6450634e-05 -233.41371 0 Loop time of 8.1306 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.413573634 -233.413705857 -233.413705857 Force two-norm initial, final = 0.179844 4.37537e-07 Force max component initial, final = 0.146722 3.28145e-07 Final line search alpha, max atom move = 1 3.28145e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2282 | 7.2282 | 7.2282 | 0.0 | 88.90 Neigh | 0.21776 | 0.21776 | 0.21776 | 0.0 | 2.68 Comm | 0.18612 | 0.18612 | 0.18612 | 0.0 | 2.29 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.01 Other | | 0.4971 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27877 ave 27877 max 27877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27877 Ave neighs/atom = 240.319 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 : 1678823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678823 -233.44494 -233.44494 -30.927371 74.97859 -42.270952 -125.48975 -233.44494 0 1678900 -233.44537 -233.44537 1.2925552 0.99836314 1.3369241 1.5423783 -233.44537 0 1679000 -233.44538 -233.44538 -0.26834398 -0.5090011 0.14470684 -0.44073769 -233.44538 0 1679100 -233.44538 -233.44538 0.053784002 0.00747704 0.19725048 -0.043375511 -233.44538 0 1679200 -233.44538 -233.44538 0.00096379226 -0.0027272435 0.0073146065 -0.0016959862 -233.44538 0 1679298 -233.44538 -233.44538 -0.0023329549 -0.0011633613 0.00018647403 -0.0060219775 -233.44538 0 Loop time of 6.66825 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 = -233.444939219 -233.445379857 -233.445379857 Force two-norm initial, final = 0.338815 1.52074e-05 Force max component initial, final = 0.274134 1.31557e-05 Final line search alpha, max atom move = 1 1.31557e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6332 | 5.6332 | 5.6332 | 0.0 | 84.48 Neigh | 0.28842 | 0.28842 | 0.28842 | 0.0 | 4.33 Comm | 0.17249 | 0.17249 | 0.17249 | 0.0 | 2.59 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.01 Other | | 0.5731 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27881 ave 27881 max 27881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27881 Ave neighs/atom = 240.353 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 : 1679298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679298 -233.48888 -233.48888 -45.15597 102.83129 -61.039634 -177.25956 -233.48888 0 1679300 -233.48896 -233.48896 -20.18755 -29.793197 -24.880112 -5.8893389 -233.48896 0 1679400 -233.48973 -233.48973 1.7750605 2.599644 -4.8155517 7.5410893 -233.48973 0 1679500 -233.48976 -233.48976 -0.95796077 -1.2299056 -1.3258382 -0.3181385 -233.48976 0 1679600 -233.48976 -233.48976 0.13221161 0.18566015 -0.24832099 0.45929566 -233.48976 0 1679700 -233.48976 -233.48976 0.0078227955 0.0053741506 -0.005752149 0.023846385 -233.48976 0 1679800 -233.48976 -233.48976 -0.019107484 -0.065381984 0.0061352161 0.0019243148 -233.48976 0 1679900 -233.48976 -233.48976 4.3752725e-07 0.00048400976 -0.00022321569 -0.00025948149 -233.48976 0 1680000 -233.48976 -233.48976 -2.244316e-05 -7.2476246e-06 -4.8530429e-05 -1.1551427e-05 -233.48976 0 1680022 -233.48976 -233.48976 -7.0472648e-07 1.2185306e-05 -1.5088065e-05 7.8857937e-07 -233.48976 0 Loop time of 10.5515 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 = -233.488884253 -233.489757588 -233.489757588 Force two-norm initial, final = 0.475957 7.26937e-08 Force max component initial, final = 0.387192 3.29558e-08 Final line search alpha, max atom move = 1 3.29558e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7016 | 8.7016 | 8.7016 | 0.0 | 82.47 Neigh | 0.75424 | 0.75424 | 0.75424 | 0.0 | 7.15 Comm | 0.36794 | 0.36794 | 0.36794 | 0.0 | 3.49 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.021887 | 0.021887 | 0.021887 | 0.0 | 0.21 Other | | 0.7055 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27879 ave 27879 max 27879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27879 Ave neighs/atom = 240.336 Neighbor list builds = 146 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 : 1680022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680022 -233.5428 -233.5428 -54.614196 130.38199 -78.728621 -215.49595 -233.5428 0 1680100 -233.54411 -233.54411 -2.0161531 -1.490685 -3.1830342 -1.3747401 -233.54411 0 1680200 -233.54412 -233.54412 0.055188871 0.32755144 -0.33870712 0.17672229 -233.54412 0 1680300 -233.54412 -233.54412 -0.15959222 -0.10526467 -0.19978789 -0.17372409 -233.54412 0 1680400 -233.54412 -233.54412 0.0077120082 -0.0309392 0.10359956 -0.049524334 -233.54412 0 1680500 -233.54412 -233.54412 -0.0050639001 -0.006967902 -0.0018965456 -0.0063272528 -233.54412 0 1680551 -233.54412 -233.54412 2.8261218e-05 4.9942912e-05 7.179599e-05 -3.6955249e-05 -233.54412 0 Loop time of 7.45867 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.542802336 -233.544116641 -233.544116641 Force two-norm initial, final = 0.58708 8.28966e-07 Force max component initial, final = 0.470653 1.93159e-07 Final line search alpha, max atom move = 1 1.93159e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4994 | 6.4994 | 6.4994 | 0.0 | 87.14 Neigh | 0.28699 | 0.28699 | 0.28699 | 0.0 | 3.85 Comm | 0.26528 | 0.26528 | 0.26528 | 0.0 | 3.56 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.01 Other | | 0.4057 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27901 ave 27901 max 27901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27901 Ave neighs/atom = 240.526 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 : 1680551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680551 -233.60305 -233.60305 -58.519166 157.05737 -95.003396 -237.61147 -233.60305 0 1680600 -233.60462 -233.60462 3.7709829 35.003954 9.2018405 -32.892846 -233.60462 0 1680700 -233.60468 -233.60468 -0.63027471 -0.87007533 -0.33904526 -0.68170353 -233.60468 0 1680800 -233.60469 -233.60469 0.37573596 0.20231875 0.7545823 0.17030683 -233.60469 0 1680900 -233.60469 -233.60469 0.017531177 0.47911511 0.26201819 -0.68853976 -233.60469 0 1681000 -233.60469 -233.60469 0.032016979 0.043215254 0.021505153 0.03133053 -233.60469 0 1681100 -233.60469 -233.60469 -0.0010475229 -0.0011253651 -0.00064374301 -0.0013734606 -233.60469 0 1681200 -233.60469 -233.60469 7.3521881e-05 6.4490086e-05 9.1545668e-05 6.4529889e-05 -233.60469 0 1681300 -233.60469 -233.60469 2.8770367e-06 -3.3611423e-06 1.0258835e-05 1.7334176e-06 -233.60469 0 1681362 -233.60469 -233.60469 1.4555489e-09 -8.2090379e-10 -1.3941476e-09 6.5816982e-09 -233.60469 0 Loop time of 11.3596 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.603052208 -233.604685587 -233.604685587 Force two-norm initial, final = 0.667236 1.62627e-11 Force max component initial, final = 0.518876 1.4374e-11 Final line search alpha, max atom move = 1 1.4374e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7754 | 9.7754 | 9.7754 | 0.0 | 86.05 Neigh | 0.41285 | 0.41285 | 0.41285 | 0.0 | 3.63 Comm | 0.40879 | 0.40879 | 0.40879 | 0.0 | 3.60 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0016639 | 0.0016639 | 0.0016639 | 0.0 | 0.01 Other | | 0.7605 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681362 -233.66437 -233.66437 -63.072397 164.72258 -108.77551 -245.16426 -233.66437 0 1681400 -233.66596 -233.66596 5.6279694 -1.29583 18.657791 -0.47805336 -233.66596 0 1681500 -233.66609 -233.66609 -0.37534081 -1.4773456 0.78045125 -0.42912809 -233.66609 0 1681600 -233.6661 -233.6661 -0.034064637 0.71614662 -0.40464404 -0.41369649 -233.6661 0 1681700 -233.6661 -233.6661 0.039529457 0.037018565 0.068694994 0.012874813 -233.6661 0 1681800 -233.6661 -233.6661 0.0071684858 0.0044861163 -0.0099022253 0.026921566 -233.6661 0 1681900 -233.6661 -233.6661 8.7309425e-05 -0.00017152136 0.00010607699 0.00032737264 -233.6661 0 1682000 -233.6661 -233.6661 2.2145718e-06 5.6962666e-06 -6.9850122e-06 7.9324611e-06 -233.6661 0 1682100 -233.6661 -233.6661 8.6359788e-09 2.0051811e-08 -4.3699087e-08 4.9555213e-08 -233.6661 0 1682113 -233.6661 -233.6661 -1.3352455e-07 -1.9568084e-07 9.1482497e-09 -2.1404105e-07 -233.6661 0 Loop time of 10.676 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.664374061 -233.666101487 -233.666101487 Force two-norm initial, final = 0.698631 6.63122e-10 Force max component initial, final = 0.535283 4.6738e-10 Final line search alpha, max atom move = 1 4.6738e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1057 | 9.1057 | 9.1057 | 0.0 | 85.29 Neigh | 0.55314 | 0.55314 | 0.55314 | 0.0 | 5.18 Comm | 0.20724 | 0.20724 | 0.20724 | 0.0 | 1.94 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0015326 | 0.0015326 | 0.0015326 | 0.0 | 0.01 Other | | 0.8081 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27726 ave 27726 max 27726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27726 Ave neighs/atom = 239.017 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682113 -233.72006 -233.72006 -53.264318 171.35465 -121.02647 -210.12114 -233.72006 0 1682200 -233.72144 -233.72144 6.0423333 5.7432561 8.1775047 4.2062392 -233.72144 0 1682300 -233.72146 -233.72146 -0.59992921 -0.53329073 -0.49271898 -0.7737779 -233.72146 0 1682400 -233.72146 -233.72146 -0.05256446 -0.12998687 0.017418472 -0.045124986 -233.72146 0 1682500 -233.72146 -233.72146 -0.017611427 -0.024327907 -0.02990196 0.0013955854 -233.72146 0 1682521 -233.72146 -233.72146 0.0045146827 0.0035747216 0.0065181849 0.0034511414 -233.72146 0 Loop time of 6.1223 on 1 procs for 408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.720060126 -233.721460705 -233.721460705 Force two-norm initial, final = 0.658009 3.26275e-05 Force max component initial, final = 0.458694 1.42302e-05 Final line search alpha, max atom move = 1 1.42302e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9306 | 4.9306 | 4.9306 | 0.0 | 80.54 Neigh | 0.70024 | 0.70024 | 0.70024 | 0.0 | 11.44 Comm | 0.14828 | 0.14828 | 0.14828 | 0.0 | 2.42 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.021294 | 0.021294 | 0.021294 | 0.0 | 0.35 Other | | 0.3217 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27718 ave 27718 max 27718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27718 Ave neighs/atom = 238.948 Neighbor list builds = 109 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 : 1682521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682521 -233.76208 -233.76208 -40.247408 163.77982 -122.90235 -161.6197 -233.76208 0 1682600 -233.76292 -233.76292 -6.7539305 -9.1962296 -0.6614966 -10.404065 -233.76292 0 1682700 -233.76293 -233.76293 -0.40517914 -0.7381035 -1.3974003 0.91996639 -233.76293 0 1682800 -233.76293 -233.76293 -0.012296381 -0.0062812964 -0.017499175 -0.013108671 -233.76293 0 1682900 -233.76293 -233.76293 0.0032978379 0.0063263892 0.0059713226 -0.002404198 -233.76293 0 1682935 -233.76293 -233.76293 -4.3854164e-05 -6.7889894e-05 -6.8266786e-05 4.5941886e-06 -233.76293 0 Loop time of 5.96186 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.762077153 -233.762932427 -233.762932427 Force two-norm initial, final = 0.575863 2.90993e-07 Force max component initial, final = 0.357481 1.49023e-07 Final line search alpha, max atom move = 1 1.49023e-07 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9727 | 4.9727 | 4.9727 | 0.0 | 83.41 Neigh | 0.42214 | 0.42214 | 0.42214 | 0.0 | 7.08 Comm | 0.1825 | 0.1825 | 0.1825 | 0.0 | 3.06 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.01 Other | | 0.3835 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27740 ave 27740 max 27740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27740 Ave neighs/atom = 239.138 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 : 1682935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682935 -233.7824 -233.7824 -16.25011 145.59499 -121.61344 -72.731885 -233.7824 0 1683000 -233.78266 -233.78266 -0.75524328 -1.7782223 -0.49041255 0.0029050253 -233.78266 0 1683100 -233.78266 -233.78266 0.22594553 0.72813777 0.88605547 -0.93635664 -233.78266 0 1683200 -233.78267 -233.78267 -0.2576109 -0.46784505 -0.93580944 0.63082178 -233.78267 0 1683300 -233.78267 -233.78267 -1.7734447 -4.7982683 -1.6957129 1.1736471 -233.78267 0 1683400 -233.78267 -233.78267 -0.10369011 0.0064617752 0.0083232145 -0.32585531 -233.78267 0 1683500 -233.78267 -233.78267 -0.011016652 -0.0025108849 -0.00073965121 -0.029799419 -233.78267 0 1683600 -233.78267 -233.78267 -0.00069504936 0.001007085 -0.0038025096 0.00071027653 -233.78267 0 1683675 -233.78267 -233.78267 -0.00010486429 -7.0644356e-05 -0.00011580599 -0.00012814253 -233.78267 0 Loop time of 10.1427 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.78239935 -233.782668519 -233.782668519 Force two-norm initial, final = 0.445577 2.07492e-06 Force max component initial, final = 0.317757 5.03954e-07 Final line search alpha, max atom move = 1 5.03954e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0532 | 9.0532 | 9.0532 | 0.0 | 89.26 Neigh | 0.18636 | 0.18636 | 0.18636 | 0.0 | 1.84 Comm | 0.14488 | 0.14488 | 0.14488 | 0.0 | 1.43 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0014772 | 0.0014772 | 0.0014772 | 0.0 | 0.01 Other | | 0.7565 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27723 ave 27723 max 27723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27723 Ave neighs/atom = 238.991 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 : 1683675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683675 -233.77437 -233.77437 6.2907235 109.42206 -115.28165 24.731759 -233.77437 0 1683700 -233.77446 -233.77446 -2.8550578 8.6475459 -5.8537978 -11.358922 -233.77446 0 1683800 -233.77447 -233.77447 0.39648879 0.64078315 0.19421713 0.35446609 -233.77447 0 1683900 -233.77447 -233.77447 -0.45982445 -1.1504213 0.07978359 -0.30883562 -233.77447 0 1684000 -233.77447 -233.77447 0.22219729 0.32029856 0.2161477 0.13014562 -233.77447 0 1684100 -233.77447 -233.77447 0.062809981 0.06559305 0.055960105 0.066876787 -233.77447 0 1684200 -233.77447 -233.77447 -0.029018568 -0.031516898 -0.017067058 -0.038471749 -233.77447 0 1684300 -233.77447 -233.77447 -0.003827165 -0.0035827365 -0.013760751 0.0058619925 -233.77447 0 1684400 -233.77447 -233.77447 0.0036439685 -0.021937864 0.015496034 0.017373736 -233.77447 0 1684426 -233.77447 -233.77447 0.0013204216 0.0013520054 0.0011739829 0.0014352767 -233.77447 0 Loop time of 10.1815 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.774367724 -233.774469717 -233.774469717 Force two-norm initial, final = 0.35184 7.29896e-06 Force max component initial, final = 0.251588 3.13228e-06 Final line search alpha, max atom move = 1 3.13228e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1633 | 9.1633 | 9.1633 | 0.0 | 90.00 Neigh | 0.077488 | 0.077488 | 0.077488 | 0.0 | 0.76 Comm | 0.28652 | 0.28652 | 0.28652 | 0.0 | 2.81 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 0.02 Other | | 0.6523 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27723 ave 27723 max 27723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27723 Ave neighs/atom = 238.991 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 : 1684426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684426 -233.73491 -233.73491 39.794316 68.243239 -101.84346 152.98317 -233.73491 0 1684500 -233.73561 -233.73561 0.51313058 7.0321824 -2.9183586 -2.5744321 -233.73561 0 1684600 -233.73562 -233.73562 0.084095095 -0.20558821 1.4951811 -1.0373076 -233.73562 0 1684700 -233.73562 -233.73562 0.27827457 -0.058563049 0.65467118 0.23871557 -233.73562 0 1684800 -233.73562 -233.73562 -0.55659257 -0.92405973 -0.37014765 -0.37557033 -233.73562 0 1684900 -233.73562 -233.73562 -0.015854739 0.072389523 -0.026606509 -0.093347231 -233.73562 0 1685000 -233.73562 -233.73562 -0.00037009871 -0.0016728722 0.0055089016 -0.0049463256 -233.73562 0 1685100 -233.73562 -233.73562 -1.5794508e-05 8.7372939e-05 -1.9188736e-05 -0.00011556773 -233.73562 0 1685105 -233.73562 -233.73562 1.4023859e-05 1.1786498e-05 2.5019169e-05 5.2659099e-06 -233.73562 0 Loop time of 9.39678 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 = -233.734912556 -233.735619232 -233.735619232 Force two-norm initial, final = 0.435939 1.03162e-07 Force max component initial, final = 0.333874 5.46166e-08 Final line search alpha, max atom move = 1 5.46166e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1939 | 8.1939 | 8.1939 | 0.0 | 87.20 Neigh | 0.32323 | 0.32323 | 0.32323 | 0.0 | 3.44 Comm | 0.27752 | 0.27752 | 0.27752 | 0.0 | 2.95 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 0.01 Other | | 0.6005 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27702 ave 27702 max 27702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27702 Ave neighs/atom = 238.81 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685105 -233.66527 -233.66527 67.889946 17.822864 -84.576967 270.42394 -233.66527 0 1685200 -233.66735 -233.66735 2.6566476 1.8096987 7.4114989 -1.2512549 -233.66735 0 1685300 -233.66737 -233.66737 -3.682345 -3.4457228 -3.2916641 -4.3096482 -233.66737 0 1685400 -233.66737 -233.66737 0.073166246 0.15564251 0.086594276 -0.022738046 -233.66737 0 1685500 -233.66737 -233.66737 0.0066167747 0.0095936459 0.0017627145 0.0084939636 -233.66737 0 1685600 -233.66737 -233.66737 6.6167711e-05 0.00033228791 0.00020773183 -0.0003415166 -233.66737 0 1685700 -233.66737 -233.66737 1.1269829e-06 1.215203e-06 -3.9969729e-07 2.5654429e-06 -233.66737 0 1685800 -233.66737 -233.66737 6.2565887e-08 8.7520023e-08 6.5106134e-08 3.5071504e-08 -233.66737 0 1685900 -233.66737 -233.66737 1.4725911e-08 -1.9199957e-08 5.0765173e-08 1.2612517e-08 -233.66737 0 1686000 -233.66737 -233.66737 9.4148754e-10 1.1277912e-09 9.3145876e-10 7.6521268e-10 -233.66737 0 1686011 -233.66737 -233.66737 -5.7305076e-10 -3.5296576e-10 -6.6849145e-10 -6.9769508e-10 -233.66737 0 Loop time of 12.6648 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.665266916 -233.667370938 -233.667370938 Force two-norm initial, final = 0.636878 3.20022e-12 Force max component initial, final = 0.590237 1.52262e-12 Final line search alpha, max atom move = 1 1.52262e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.071 | 11.071 | 11.071 | 0.0 | 87.42 Neigh | 0.59444 | 0.59444 | 0.59444 | 0.0 | 4.69 Comm | 0.30887 | 0.30887 | 0.30887 | 0.0 | 2.44 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.0018444 | 0.0018444 | 0.0018444 | 0.0 | 0.01 Other | | 0.6883 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27692 ave 27692 max 27692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27692 Ave neighs/atom = 238.724 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686011 -233.57115 -233.57115 94.075086 -29.400495 -65.698534 377.32429 -233.57115 0 1686100 -233.57499 -233.57499 -0.068089646 -2.0198275 1.5155454 0.30001319 -233.57499 0 1686200 -233.57501 -233.57501 0.07368295 0.054082717 0.23624419 -0.069278053 -233.57501 0 1686300 -233.57501 -233.57501 -0.26417725 -0.94445274 -0.026562709 0.17848371 -233.57501 0 1686400 -233.57501 -233.57501 0.034247036 0.036667015 0.035930091 0.030144001 -233.57501 0 1686500 -233.57501 -233.57501 -0.03012245 -0.050563927 -0.02934214 -0.010461282 -233.57501 0 1686600 -233.57501 -233.57501 -0.00052635174 -0.00049780487 -0.00063746549 -0.00044378484 -233.57501 0 1686700 -233.57501 -233.57501 -5.5041455e-06 -5.9126213e-06 -4.758374e-06 -5.8414413e-06 -233.57501 0 1686800 -233.57501 -233.57501 -5.6720462e-10 2.6579601e-09 1.9239788e-09 -6.2835527e-09 -233.57501 0 1686845 -233.57501 -233.57501 2.2090588e-09 7.9728107e-10 -5.9327089e-11 5.8892223e-09 -233.57501 0 Loop time of 11.6378 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.571149334 -233.575010253 -233.575010253 Force two-norm initial, final = 0.862496 1.35955e-11 Force max component initial, final = 0.823706 1.28542e-11 Final line search alpha, max atom move = 1 1.28542e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7858 | 9.7858 | 9.7858 | 0.0 | 84.09 Neigh | 0.485 | 0.485 | 0.485 | 0.0 | 4.17 Comm | 0.37756 | 0.37756 | 0.37756 | 0.0 | 3.24 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0016661 | 0.0016661 | 0.0016661 | 0.0 | 0.01 Other | | 0.9875 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 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 : 1686845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686845 -233.46072 -233.46072 113.01324 -72.267594 -47.919156 459.22646 -233.46072 0 1686900 -233.46596 -233.46596 13.308837 7.3777009 9.8082638 22.740545 -233.46596 0 1687000 -233.46618 -233.46618 -0.30926429 -0.77127992 2.7722854 -2.9287984 -233.46618 0 1687100 -233.46619 -233.46619 0.077073623 -1.015853 0.63597069 0.61110313 -233.46619 0 1687200 -233.46619 -233.46619 0.029695752 -0.007288547 0.021352643 0.07502316 -233.46619 0 1687300 -233.46619 -233.46619 -0.00075733686 0.0063965758 -0.003665772 -0.0050028144 -233.46619 0 1687383 -233.46619 -233.46619 0.006641092 0.027696163 -0.00016815019 -0.0076047367 -233.46619 0 Loop time of 7.9008 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.460719715 -233.466185663 -233.466185663 Force two-norm initial, final = 1.04853 6.3655e-05 Force max component initial, final = 1.00274 6.05048e-05 Final line search alpha, max atom move = 1 6.05048e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7829 | 6.7829 | 6.7829 | 0.0 | 85.85 Neigh | 0.61836 | 0.61836 | 0.61836 | 0.0 | 7.83 Comm | 0.14812 | 0.14812 | 0.14812 | 0.0 | 1.87 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.01 Other | | 0.3501 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 118 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687383 -233.34294 -233.34294 121.43082 -105.50552 -34.870652 504.66862 -233.34294 0 1687400 -233.34826 -233.34826 -15.344388 -16.255522 -20.131709 -9.6459352 -233.34826 0 1687500 -233.34925 -233.34925 -6.6860605 11.017749 -22.998081 -8.0778494 -233.34925 0 1687600 -233.3493 -233.3493 0.12251571 -0.61771227 1.7730411 -0.78778173 -233.3493 0 1687700 -233.3493 -233.3493 -0.13989458 -0.076392186 -0.4593308 0.11603923 -233.3493 0 1687800 -233.3493 -233.3493 0.049247877 0.082469576 0.023472289 0.041801767 -233.3493 0 1687900 -233.3493 -233.3493 5.4508151e-05 -0.00010832229 -0.00059931281 0.00087115955 -233.3493 0 1688000 -233.3493 -233.3493 3.2164144e-06 5.887839e-06 -1.6836465e-05 2.0597869e-05 -233.3493 0 1688100 -233.3493 -233.3493 4.1645753e-08 2.4988508e-07 1.0869653e-07 -2.3364435e-07 -233.3493 0 1688200 -233.3493 -233.3493 -4.9947453e-09 -6.4180307e-09 6.1617997e-10 -9.1823852e-09 -233.3493 0 1688262 -233.3493 -233.3493 -1.7792232e-09 1.5443057e-09 -4.4044114e-09 -2.4775641e-09 -233.3493 0 Loop time of 12.6104 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 = -233.342935579 -233.349303414 -233.349303414 Force two-norm initial, final = 1.15867 1.95303e-11 Force max component initial, final = 1.1023 9.62291e-12 Final line search alpha, max atom move = 1 9.62291e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.526 | 10.526 | 10.526 | 0.0 | 83.47 Neigh | 0.79119 | 0.79119 | 0.79119 | 0.0 | 6.27 Comm | 0.36036 | 0.36036 | 0.36036 | 0.0 | 2.86 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.0017374 | 0.0017374 | 0.0017374 | 0.0 | 0.01 Other | | 0.9305 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 Neighbor list builds = 146 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 : 1688262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688262 -233.22517 -233.22517 124.54692 -123.19516 -21.53449 518.3704 -233.22517 0 1688300 -233.23133 -233.23133 -19.180621 53.999648 -49.623358 -61.918153 -233.23133 0 1688400 -233.23169 -233.23169 0.06112028 -0.49011057 -0.15282321 0.82629462 -233.23169 0 1688500 -233.23171 -233.23171 -0.084521918 -0.76178456 0.014522084 0.49369673 -233.23171 0 1688600 -233.23171 -233.23171 0.061283687 -0.15317298 0.51145831 -0.17443426 -233.23171 0 1688700 -233.23171 -233.23171 -0.010219965 -0.0025970347 -0.021943345 -0.0061195154 -233.23171 0 1688800 -233.23171 -233.23171 -0.0080106603 0.0063521457 0.001469137 -0.031853264 -233.23171 0 1688900 -233.23171 -233.23171 -0.0001551872 0.00016061634 -0.0016366114 0.0010104335 -233.23171 0 1688975 -233.23171 -233.23171 6.594367e-05 0.0016407559 -3.6887127e-05 -0.0014060378 -233.23171 0 Loop time of 10.2734 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 = -233.225166308 -233.231706227 -233.231706227 Force two-norm initial, final = 1.19504 4.73326e-06 Force max component initial, final = 1.1326 3.58699e-06 Final line search alpha, max atom move = 1 3.58699e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5515 | 8.5515 | 8.5515 | 0.0 | 83.24 Neigh | 0.69119 | 0.69119 | 0.69119 | 0.0 | 6.73 Comm | 0.32872 | 0.32872 | 0.32872 | 0.0 | 3.20 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0014184 | 0.0014184 | 0.0014184 | 0.0 | 0.01 Other | | 0.7003 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688975 -233.11349 -233.11349 123.23849 -126.56246 -9.9625392 506.24047 -233.11349 0 1689000 -233.11895 -233.11895 -45.948184 -111.67241 -76.933447 50.7613 -233.11895 0 1689100 -233.11955 -233.11955 -4.0610861 0.88863278 -10.566451 -2.5054401 -233.11955 0 1689200 -233.11955 -233.11955 0.90543579 3.1701663 -2.3678389 1.9139799 -233.11955 0 1689300 -233.11955 -233.11955 -0.00084075522 0.00036504704 0.072584262 -0.075471575 -233.11955 0 1689400 -233.11955 -233.11955 0.034541795 0.016635133 0.023565927 0.063424324 -233.11955 0 1689500 -233.11955 -233.11955 0.00054301219 -0.0011234963 0.002573828 0.00017870488 -233.11955 0 1689600 -233.11955 -233.11955 6.691947e-07 1.0343537e-05 6.1375556e-06 -1.4473509e-05 -233.11955 0 1689700 -233.11955 -233.11955 8.2079788e-10 -2.7031305e-08 -2.6262416e-08 5.5756115e-08 -233.11955 0 1689800 -233.11955 -233.11955 5.5020765e-10 1.2660061e-09 1.7522215e-09 -1.3676046e-09 -233.11955 0 1689900 -233.11955 -233.11955 1.5543233e-09 1.7022014e-09 1.986981e-09 9.7378745e-10 -233.11955 0 1689952 -233.11955 -233.11955 -7.521814e-10 -4.3798545e-10 -1.0789406e-09 -7.3961816e-10 -233.11955 0 Loop time of 13.6267 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 = -233.113490392 -233.119554495 -233.119554495 Force two-norm initial, final = 1.16905 3.54806e-12 Force max component initial, final = 1.10649 2.3589e-12 Final line search alpha, max atom move = 1 2.3589e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.925 | 11.925 | 11.925 | 0.0 | 87.51 Neigh | 0.51804 | 0.51804 | 0.51804 | 0.0 | 3.80 Comm | 0.24262 | 0.24262 | 0.24262 | 0.0 | 1.78 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.022376 | 0.022376 | 0.022376 | 0.0 | 0.16 Other | | 0.918 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689952 -233.01209 -233.01209 115.86606 -123.71722 -2.7189228 474.03433 -233.01209 0 1690000 -233.01701 -233.01701 -3.333355 -9.5833771 -0.32166149 -0.095026281 -233.01701 0 1690100 -233.01725 -233.01725 -0.24411271 -1.0470687 -0.81299182 1.1277224 -233.01725 0 1690200 -233.01725 -233.01725 -0.072296881 0.0013365355 0.41419291 -0.63242009 -233.01725 0 1690300 -233.01725 -233.01725 0.77533432 0.90928977 -0.14598844 1.5627016 -233.01725 0 1690400 -233.01725 -233.01725 -0.24538385 -0.131074 -0.38658718 -0.21849038 -233.01725 0 1690500 -233.01725 -233.01725 -0.035792024 -0.082448663 0.042237044 -0.067164454 -233.01725 0 1690600 -233.01725 -233.01725 -0.06802418 0.013956531 -0.12017068 -0.097858393 -233.01725 0 1690700 -233.01725 -233.01725 -0.0010463226 -0.00060039663 -0.0014042676 -0.0011343035 -233.01725 0 1690800 -233.01725 -233.01725 -9.4981209e-08 2.6056659e-06 -2.4018205e-06 -4.8878899e-07 -233.01725 0 1690897 -233.01725 -233.01725 -7.9469573e-08 -1.422375e-08 -1.5361493e-07 -7.0570036e-08 -233.01725 0 Loop time of 13.2071 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.012093193 -233.017249638 -233.017249638 Force two-norm initial, final = 1.09657 3.79822e-10 Force max component initial, final = 1.03647 3.35965e-10 Final line search alpha, max atom move = 1 3.35965e-10 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.452 | 11.452 | 11.452 | 0.0 | 86.71 Neigh | 0.55009 | 0.55009 | 0.55009 | 0.0 | 4.17 Comm | 0.20481 | 0.20481 | 0.20481 | 0.0 | 1.55 Output | 0.020744 | 0.020744 | 0.020744 | 0.0 | 0.16 Modify | 0.0019145 | 0.0019145 | 0.0019145 | 0.0 | 0.01 Other | | 0.9773 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27638 ave 27638 max 27638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27638 Ave neighs/atom = 238.259 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690897 -232.9238 -232.9238 101.3278 -110.49885 0.46368245 414.01856 -232.9238 0 1690900 -232.92449 -232.92449 40.144567 47.100048 -267.48365 340.8173 -232.92449 0 1691000 -232.92774 -232.92774 -4.5931679 -11.539777 -3.1772376 0.93751069 -232.92774 0 1691100 -232.92775 -232.92775 0.55125614 0.71363343 1.0969851 -0.15685011 -232.92775 0 1691200 -232.92775 -232.92775 0.15552197 0.20491123 -0.014020291 0.27567498 -232.92775 0 1691300 -232.92775 -232.92775 -0.0039477266 0.046156212 0.0074911446 -0.065490536 -232.92775 0 1691400 -232.92775 -232.92775 0.00027308345 -0.0047088387 0.0044695259 0.0010585631 -232.92775 0 1691500 -232.92775 -232.92775 -0.00078948464 4.6287037e-05 0.0021457495 -0.0045604905 -232.92775 0 1691600 -232.92775 -232.92775 -3.805911e-06 -8.8712312e-06 -3.9010461e-06 1.3545442e-06 -232.92775 0 1691674 -232.92775 -232.92775 -8.4900055e-08 -2.7298415e-07 -6.3257394e-07 6.5085792e-07 -232.92775 0 Loop time of 10.8369 on 1 procs for 777 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.923799168 -232.927749164 -232.927749164 Force two-norm initial, final = 0.959438 2.0974e-09 Force max component initial, final = 0.905555 1.42348e-09 Final line search alpha, max atom move = 1 1.42348e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2727 | 9.2727 | 9.2727 | 0.0 | 85.57 Neigh | 0.41715 | 0.41715 | 0.41715 | 0.0 | 3.85 Comm | 0.29642 | 0.29642 | 0.29642 | 0.0 | 2.74 Output | 0.016678 | 0.016678 | 0.016678 | 0.0 | 0.15 Modify | 0.0015576 | 0.0015576 | 0.0015576 | 0.0 | 0.01 Other | | 0.8324 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27756 ave 27756 max 27756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27756 Ave neighs/atom = 239.276 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 : 1691674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691674 -232.85028 -232.85028 84.266879 -98.034622 1.8195294 349.01573 -232.85028 0 1691700 -232.85284 -232.85284 -5.3858091 -11.640764 -12.163543 7.6468791 -232.85284 0 1691800 -232.85306 -232.85306 -1.2921838 -2.0182776 -2.0616627 0.20338901 -232.85306 0 1691900 -232.85306 -232.85306 0.69681167 0.78756433 1.4753681 -0.17249738 -232.85306 0 1692000 -232.85306 -232.85306 -0.52263754 0.10494128 -0.97305975 -0.69979415 -232.85306 0 1692100 -232.85306 -232.85306 -0.4489363 -0.61633374 -0.43201341 -0.29846175 -232.85306 0 1692200 -232.85306 -232.85306 0.00022694532 0.0007970839 0.00095380078 -0.0010700487 -232.85306 0 1692300 -232.85306 -232.85306 8.8261431e-07 -2.2350963e-06 6.874612e-08 4.8141931e-06 -232.85306 0 1692400 -232.85306 -232.85306 1.9541421e-05 -1.5299982e-05 5.3731737e-05 2.0192507e-05 -232.85306 0 1692440 -232.85306 -232.85306 4.1791684e-09 7.1434557e-07 8.440082e-07 -1.5458163e-06 -232.85306 0 Loop time of 10.7271 on 1 procs for 766 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.850283922 -232.853061269 -232.853061269 Force two-norm initial, final = 0.811374 4.16605e-09 Force max component initial, final = 0.763615 3.38192e-09 Final line search alpha, max atom move = 1 3.38192e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3938 | 9.3938 | 9.3938 | 0.0 | 87.57 Neigh | 0.44163 | 0.44163 | 0.44163 | 0.0 | 4.12 Comm | 0.23533 | 0.23533 | 0.23533 | 0.0 | 2.19 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.00 Modify | 0.0015469 | 0.0015469 | 0.0015469 | 0.0 | 0.01 Other | | 0.6545 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27729 ave 27729 max 27729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27729 Ave neighs/atom = 239.043 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692440 -232.79277 -232.79277 66.330663 -78.847623 2.6945113 275.1451 -232.79277 0 1692500 -232.79445 -232.79445 -21.495094 -30.661487 -22.64059 -11.183205 -232.79445 0 1692600 -232.79449 -232.79449 4.1609094 6.9003825 1.1096997 4.472646 -232.79449 0 1692700 -232.79449 -232.79449 0.13911658 0.34973277 0.20030542 -0.13268846 -232.79449 0 1692800 -232.79449 -232.79449 0.5341594 1.5906199 0.52282204 -0.51096378 -232.79449 0 1692900 -232.79449 -232.79449 0.13824129 0.22007875 0.11631119 0.078333922 -232.79449 0 1693000 -232.79449 -232.79449 -2.956445e-05 -4.7847299e-05 -0.00010640199 6.5555939e-05 -232.79449 0 1693100 -232.79449 -232.79449 -1.4866874e-06 -1.6988021e-06 -2.1524613e-07 -2.5460141e-06 -232.79449 0 1693198 -232.79449 -232.79449 -4.112787e-07 -6.8954277e-07 -5.8133544e-07 3.7042105e-08 -232.79449 0 Loop time of 10.6695 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.792766173 -232.794493056 -232.794493056 Force two-norm initial, final = 0.640546 1.98176e-09 Force max component initial, final = 0.602151 1.50951e-09 Final line search alpha, max atom move = 1 1.50951e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3304 | 9.3304 | 9.3304 | 0.0 | 87.45 Neigh | 0.52529 | 0.52529 | 0.52529 | 0.0 | 4.92 Comm | 0.17818 | 0.17818 | 0.17818 | 0.0 | 1.67 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.02192 | 0.02192 | 0.02192 | 0.0 | 0.21 Other | | 0.6135 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27676 ave 27676 max 27676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27676 Ave neighs/atom = 238.586 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 : 1693198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693198 -232.75194 -232.75194 48.224102 -61.020807 5.1345062 200.55861 -232.75194 0 1693200 -232.75201 -232.75201 13.198344 26.103181 23.127142 -9.6352896 -232.75201 0 1693300 -232.75283 -232.75283 -1.8346306 2.2186921 -2.8624404 -4.8601435 -232.75283 0 1693400 -232.75283 -232.75283 -0.24658224 0.11972446 -0.27475659 -0.58471458 -232.75283 0 1693500 -232.75283 -232.75283 -0.1528168 -0.11038482 -0.2755544 -0.072511168 -232.75283 0 1693600 -232.75283 -232.75283 0.10966294 0.11164751 0.19092432 0.026416977 -232.75283 0 1693700 -232.75283 -232.75283 0.011839007 0.016609643 0.051707325 -0.032799948 -232.75283 0 1693800 -232.75283 -232.75283 0.0035919774 -0.011519606 0.012049821 0.010245718 -232.75283 0 1693900 -232.75283 -232.75283 0.0012566604 0.0013200355 0.001145775 0.0013041707 -232.75283 0 1694000 -232.75283 -232.75283 8.943015e-05 8.7256282e-05 9.0584013e-05 9.0450155e-05 -232.75283 0 1694100 -232.75283 -232.75283 -1.5933638e-08 -2.2472151e-07 2.510788e-09 1.7440981e-07 -232.75283 0 1694200 -232.75283 -232.75283 8.1354e-10 6.2457124e-10 1.0601812e-09 7.5586752e-10 -232.75283 0 1694237 -232.75283 -232.75283 4.9663711e-10 3.1544645e-09 -3.7672722e-09 2.102719e-09 -232.75283 0 Loop time of 14.2464 on 1 procs for 1039 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.751938744 -232.752833176 -232.752833176 Force two-norm initial, final = 0.468799 1.18601e-11 Force max component initial, final = 0.439014 8.24737e-12 Final line search alpha, max atom move = 1 8.24737e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.495 | 12.495 | 12.495 | 0.0 | 87.70 Neigh | 0.29618 | 0.29618 | 0.29618 | 0.0 | 2.08 Comm | 0.33013 | 0.33013 | 0.33013 | 0.0 | 2.32 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.00 Modify | 0.022507 | 0.022507 | 0.022507 | 0.0 | 0.16 Other | | 1.103 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27662 ave 27662 max 27662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27662 Ave neighs/atom = 238.466 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 : 1694237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694237 -232.72807 -232.72807 31.51351 -32.643439 4.9429844 122.24099 -232.72807 0 1694300 -232.7284 -232.7284 -0.67216551 4.7673446 -5.9050168 -0.8788244 -232.7284 0 1694400 -232.72841 -232.72841 -0.54913003 -0.31510602 -0.77334439 -0.55893966 -232.72841 0 1694500 -232.72841 -232.72841 0.072047517 0.29828674 0.1291834 -0.21132758 -232.72841 0 1694600 -232.72841 -232.72841 0.060487297 -0.015011361 0.2571919 -0.060718642 -232.72841 0 1694700 -232.72841 -232.72841 0.025084514 0.017537444 -0.089505788 0.14722189 -232.72841 0 1694800 -232.72841 -232.72841 0.0010034511 0.0019565678 -0.001423253 0.0024770383 -232.72841 0 1694809 -232.72841 -232.72841 -0.0026179488 -0.0044844257 -0.0009417695 -0.0024276511 -232.72841 0 Loop time of 7.91054 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.728074603 -232.728406144 -232.728406144 Force two-norm initial, final = 0.282953 2.58372e-05 Force max component initial, final = 0.267623 9.81913e-06 Final line search alpha, max atom move = 1 9.81913e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7834 | 6.7834 | 6.7834 | 0.0 | 85.75 Neigh | 0.32471 | 0.32471 | 0.32471 | 0.0 | 4.10 Comm | 0.23028 | 0.23028 | 0.23028 | 0.0 | 2.91 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 0.02 Other | | 0.5707 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27646 ave 27646 max 27646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27646 Ave neighs/atom = 238.328 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 : 1694809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694809 -232.72133 -232.72133 10.409045 -7.246314 0.3777252 38.095725 -232.72133 0 1694900 -232.72137 -232.72137 -0.39045617 -0.32473802 -0.035510656 -0.81111982 -232.72137 0 1695000 -232.72137 -232.72137 -0.4376467 -0.67895184 -0.61268152 -0.021306762 -232.72137 0 1695100 -232.72137 -232.72137 -0.36196798 -0.53661895 0.096400706 -0.64568569 -232.72137 0 1695200 -232.72137 -232.72137 0.034706606 -0.059058525 0.2312112 -0.068032857 -232.72137 0 1695300 -232.72137 -232.72137 0.016410284 0.038189222 0.012588408 -0.0015467773 -232.72137 0 1695389 -232.72137 -232.72137 0.00074149485 0.0022611645 0.00030253584 -0.00033921577 -232.72137 0 Loop time of 7.85312 on 1 procs for 580 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 = -232.721332837 -232.721373116 -232.721373116 Force two-norm initial, final = 0.0871317 5.05995e-06 Force max component initial, final = 0.0834117 4.95108e-06 Final line search alpha, max atom move = 1 4.95108e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0732 | 7.0732 | 7.0732 | 0.0 | 90.07 Neigh | 0.095968 | 0.095968 | 0.095968 | 0.0 | 1.22 Comm | 0.2002 | 0.2002 | 0.2002 | 0.0 | 2.55 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.041947 | 0.041947 | 0.041947 | 0.0 | 0.53 Other | | 0.4416 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27660 ave 27660 max 27660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27660 Ave neighs/atom = 238.448 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 : 1695389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695389 -232.73178 -232.73178 -8.8963983 18.381915 0.85330274 -45.924413 -232.73178 0 1695400 -232.73183 -232.73183 4.0021441 0.59311606 9.9143386 1.4989776 -232.73183 0 1695500 -232.73185 -232.73185 0.52568371 -0.020001388 1.3367109 0.26034162 -232.73185 0 1695600 -232.73185 -232.73185 -0.41298147 -0.1168823 -0.75508783 -0.36697427 -232.73185 0 1695700 -232.73185 -232.73185 0.18793806 0.17835461 -0.14411022 0.5295698 -232.73185 0 1695800 -232.73185 -232.73185 -0.026739839 0.027000696 0.12978364 -0.23700385 -232.73185 0 1695900 -232.73185 -232.73185 -0.013871805 -0.0033017258 -0.018564932 -0.019748757 -232.73185 0 1696000 -232.73185 -232.73185 0.0011530998 0.00044567547 -0.00051599398 0.003529618 -232.73185 0 1696093 -232.73185 -232.73185 0.0004589763 0.00047084541 0.00023777264 0.00066831084 -232.73185 0 Loop time of 9.4842 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.731782639 -232.731847187 -232.731847187 Force two-norm initial, final = 0.11126 1.86823e-06 Force max component initial, final = 0.100556 1.46335e-06 Final line search alpha, max atom move = 1 1.46335e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5343 | 8.5343 | 8.5343 | 0.0 | 89.98 Neigh | 0.092483 | 0.092483 | 0.092483 | 0.0 | 0.98 Comm | 0.17769 | 0.17769 | 0.17769 | 0.0 | 1.87 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.021811 | 0.021811 | 0.021811 | 0.0 | 0.23 Other | | 0.6576 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27653 ave 27653 max 27653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27653 Ave neighs/atom = 238.388 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 : 1696093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696093 -232.75925 -232.75925 -31.034489 37.109154 -3.4534554 -126.75917 -232.75925 0 1696100 -232.75952 -232.75952 6.7719157 7.2957377 6.5686803 6.4513291 -232.75952 0 1696200 -232.75964 -232.75964 -2.2744428 -2.0820029 -1.0485251 -3.6928006 -232.75964 0 1696300 -232.75964 -232.75964 -0.16413445 -1.0533121 1.0713985 -0.51048975 -232.75964 0 1696400 -232.75964 -232.75964 -0.0030368507 0.0023988389 -0.0013534392 -0.010155952 -232.75964 0 1696500 -232.75964 -232.75964 0.010864097 0.014382399 0.011013899 0.007195994 -232.75964 0 1696600 -232.75964 -232.75964 0.0011623227 -0.00010388988 0.0023841082 0.0012067497 -232.75964 0 1696607 -232.75964 -232.75964 -0.00092229246 -0.0066045084 -0.00081697258 0.0046546036 -232.75964 0 Loop time of 7.09545 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.759252191 -232.759644474 -232.759644474 Force two-norm initial, final = 0.29587 2.0323e-05 Force max component initial, final = 0.277543 1.44587e-05 Final line search alpha, max atom move = 1 1.44587e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1001 | 6.1001 | 6.1001 | 0.0 | 85.97 Neigh | 0.32314 | 0.32314 | 0.32314 | 0.0 | 4.55 Comm | 0.092643 | 0.092643 | 0.092643 | 0.0 | 1.31 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.01 Other | | 0.5783 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27647 ave 27647 max 27647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27647 Ave neighs/atom = 238.336 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 : 1696607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696607 -232.80362 -232.80362 -51.763559 59.279127 -4.9401993 -209.6296 -232.80362 0 1696700 -232.80462 -232.80462 0.87212701 0.35841593 -0.54313621 2.8011013 -232.80462 0 1696800 -232.80464 -232.80464 -0.1428688 -0.75651576 1.311877 -0.98396765 -232.80464 0 1696900 -232.80464 -232.80464 0.073660985 0.5931891 -0.12040893 -0.25179722 -232.80464 0 1697000 -232.80464 -232.80464 -0.20266962 -0.20380874 -0.30193712 -0.102263 -232.80464 0 1697100 -232.80464 -232.80464 0.011928513 0.018398946 -0.0022663723 0.019652967 -232.80464 0 1697200 -232.80464 -232.80464 9.8367439e-05 0.00015020889 -7.0258206e-05 0.00021515163 -232.80464 0 1697300 -232.80464 -232.80464 -2.5330391e-06 -1.4906072e-05 -1.0183289e-06 8.3252837e-06 -232.80464 0 1697400 -232.80464 -232.80464 3.7995445e-09 4.7109667e-09 5.446929e-09 1.2407378e-09 -232.80464 0 1697470 -232.80464 -232.80464 -5.848334e-10 -5.2637622e-08 3.6006444e-08 1.4876678e-08 -232.80464 0 Loop time of 11.9818 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.803615467 -232.804640034 -232.804640034 Force two-norm initial, final = 0.487155 1.45391e-10 Force max component initial, final = 0.458942 1.15212e-10 Final line search alpha, max atom move = 1 1.15212e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.604 | 10.604 | 10.604 | 0.0 | 88.50 Neigh | 0.45129 | 0.45129 | 0.45129 | 0.0 | 3.77 Comm | 0.33893 | 0.33893 | 0.33893 | 0.0 | 2.83 Output | 0.020771 | 0.020771 | 0.020771 | 0.0 | 0.17 Modify | 0.0017292 | 0.0017292 | 0.0017292 | 0.0 | 0.01 Other | | 0.5649 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27684 ave 27684 max 27684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27684 Ave neighs/atom = 238.655 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697470 -232.8645 -232.8645 -68.93555 76.743101 -2.882089 -280.66766 -232.8645 0 1697500 -232.86619 -232.86619 -6.1148537 -18.476558 -2.3608604 2.492857 -232.86619 0 1697600 -232.86636 -232.86636 -2.6899287 -4.6570509 -1.4581234 -1.9546118 -232.86636 0 1697700 -232.86637 -232.86637 -1.1184848 -4.0868157 1.1522271 -0.42086599 -232.86637 0 1697800 -232.86637 -232.86637 0.037794556 -0.23151088 0.35726439 -0.012369842 -232.86637 0 1697900 -232.86637 -232.86637 0.0021020718 0.010271923 0.0046965916 -0.008662299 -232.86637 0 1698000 -232.86637 -232.86637 0.00022097496 0.0053983027 -0.0049055246 0.00017014675 -232.86637 0 1698100 -232.86637 -232.86637 -0.0005103634 0.0056744363 -0.0065863694 -0.00061915711 -232.86637 0 1698200 -232.86637 -232.86637 0.00078388678 0.00081631062 0.00073593862 0.00079941111 -232.86637 0 1698300 -232.86637 -232.86637 -6.6860579e-08 -1.2339053e-07 -1.1282318e-07 3.5631973e-08 -232.86637 0 1698368 -232.86637 -232.86637 -1.2189937e-08 -2.7654092e-08 3.9847597e-09 -1.2900479e-08 -232.86637 0 Loop time of 12.664 on 1 procs for 898 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.86450012 -232.866367757 -232.866367757 Force two-norm initial, final = 0.650732 8.00896e-11 Force max component initial, final = 0.61436 6.05132e-11 Final line search alpha, max atom move = 1 6.05132e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.804 | 10.804 | 10.804 | 0.0 | 85.31 Neigh | 0.71568 | 0.71568 | 0.71568 | 0.0 | 5.65 Comm | 0.30678 | 0.30678 | 0.30678 | 0.0 | 2.42 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.00 Modify | 0.022586 | 0.022586 | 0.022586 | 0.0 | 0.18 Other | | 0.8148 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27746 ave 27746 max 27746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27746 Ave neighs/atom = 239.19 Neighbor list builds = 126 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698368 -232.94121 -232.94121 -84.011191 93.574325 -1.5728609 -344.03504 -232.94121 0 1698400 -232.94379 -232.94379 6.7832918 2.9429314 13.268036 4.1389083 -232.94379 0 1698500 -232.94406 -232.94406 3.9024093 0.088995171 10.4813 1.136933 -232.94406 0 1698600 -232.9441 -232.9441 -2.2334029 -2.9900422 -0.33297642 -3.3771902 -232.9441 0 1698700 -232.9441 -232.9441 -0.11969056 -0.058649136 -0.089386166 -0.21103638 -232.9441 0 1698800 -232.9441 -232.9441 0.049081355 0.033418389 0.079820078 0.034005597 -232.9441 0 1698900 -232.9441 -232.9441 0.016779306 0.0094558727 0.025205006 0.01567704 -232.9441 0 1699000 -232.9441 -232.9441 -0.00080068157 -0.0027207685 0.0025048132 -0.0021860895 -232.9441 0 1699089 -232.9441 -232.9441 -9.7260277e-06 5.2687048e-06 2.7318545e-05 -6.1765333e-05 -232.9441 0 Loop time of 10.4512 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 = -232.941212588 -232.944103376 -232.944103376 Force two-norm initial, final = 0.797598 1.3325e-06 Force max component initial, final = 0.752894 2.70223e-07 Final line search alpha, max atom move = 1 2.70223e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6531 | 8.6531 | 8.6531 | 0.0 | 82.80 Neigh | 0.76023 | 0.76023 | 0.76023 | 0.0 | 7.27 Comm | 0.18859 | 0.18859 | 0.18859 | 0.0 | 1.80 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.0014367 | 0.0014367 | 0.0014367 | 0.0 | 0.01 Other | | 0.8476 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27714 ave 27714 max 27714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27714 Ave neighs/atom = 238.914 Neighbor list builds = 148 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 : 1699089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699089 -233.03242 -233.03242 -94.471271 106.69835 2.4783128 -392.59048 -233.03242 0 1699100 -233.03559 -233.03559 -24.991147 22.407743 -20.908424 -76.47276 -233.03559 0 1699200 -233.03638 -233.03638 -0.79157169 0.11003128 -2.2857036 -0.19904276 -233.03638 0 1699300 -233.0364 -233.0364 -3.6485131 -4.9404775 -2.5499842 -3.4550777 -233.0364 0 1699400 -233.0364 -233.0364 0.41991277 0.25428315 0.4286054 0.57684977 -233.0364 0 1699500 -233.0364 -233.0364 0.00095374334 0.0047859039 0.0015911144 -0.0035157883 -233.0364 0 1699600 -233.0364 -233.0364 -1.7265822e-05 -0.00011647633 0.00011164692 -4.6968058e-05 -233.0364 0 1699700 -233.0364 -233.0364 -1.4303494e-08 -2.9588337e-08 -1.0739868e-07 9.4076532e-08 -233.0364 0 1699743 -233.0364 -233.0364 2.5098696e-08 4.528267e-08 2.0494205e-08 9.5192134e-09 -233.0364 0 Loop time of 9.34743 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.032422861 -233.036403043 -233.036403043 Force two-norm initial, final = 0.910891 1.11545e-10 Force max component initial, final = 0.858911 9.90225e-11 Final line search alpha, max atom move = 1 9.90225e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8517 | 7.8517 | 7.8517 | 0.0 | 84.00 Neigh | 0.61708 | 0.61708 | 0.61708 | 0.0 | 6.60 Comm | 0.25543 | 0.25543 | 0.25543 | 0.0 | 2.73 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 0.01 Other | | 0.6217 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27632 ave 27632 max 27632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27632 Ave neighs/atom = 238.207 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 : 1699743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699743 -233.13613 -233.13613 -102.37493 117.2749 6.730777 -431.13048 -233.13613 0 1699800 -233.14093 -233.14093 -4.6490001 1.1600573 -1.195098 -13.91196 -233.14093 0 1699900 -233.14107 -233.14107 1.9405765 3.5244598 -0.81700453 3.1142743 -233.14107 0 1700000 -233.14107 -233.14107 0.26196679 0.2266905 0.3572869 0.20192297 -233.14107 0 1700100 -233.14107 -233.14107 -0.19845568 -0.40589363 -0.15697935 -0.032494071 -233.14107 0 1700200 -233.14107 -233.14107 -0.0014371071 -0.015889938 0.0095678304 0.0020107859 -233.14107 0 1700300 -233.14107 -233.14107 -0.00031901733 -0.0012289525 0.00025353725 1.8363215e-05 -233.14107 0 1700400 -233.14107 -233.14107 -2.9671541e-05 -6.3228366e-05 -3.470202e-06 -2.2316055e-05 -233.14107 0 1700500 -233.14107 -233.14107 -4.2594142e-08 -1.3822742e-07 -1.8908821e-06 1.9013271e-06 -233.14107 0 1700600 -233.14107 -233.14107 -2.9712318e-09 -1.8211052e-09 -4.3329002e-09 -2.75969e-09 -233.14107 0 1700672 -233.14107 -233.14107 5.5869717e-09 3.790507e-09 1.0314674e-08 2.6557346e-09 -233.14107 0 Loop time of 13.0174 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 = -233.136125631 -233.141073555 -233.141073555 Force two-norm initial, final = 1.00102 2.54314e-11 Force max component initial, final = 0.942922 2.25532e-11 Final line search alpha, max atom move = 1 2.25532e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.197 | 11.197 | 11.197 | 0.0 | 86.02 Neigh | 0.69925 | 0.69925 | 0.69925 | 0.0 | 5.37 Comm | 0.31543 | 0.31543 | 0.31543 | 0.0 | 2.42 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.018233 | 0.018233 | 0.018233 | 0.0 | 0.14 Other | | 0.7871 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27663 ave 27663 max 27663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27663 Ave neighs/atom = 238.474 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700672 -233.24891 -233.24891 -109.81712 117.29404 12.750664 -459.49607 -233.24891 0 1700700 -233.25418 -233.25418 -6.6977667 -14.116928 -0.012356086 -5.9640157 -233.25418 0 1700800 -233.25462 -233.25462 3.240069 3.6611138 -4.721659 10.780752 -233.25462 0 1700900 -233.25464 -233.25464 0.62125714 -0.45580692 1.0125615 1.3070169 -233.25464 0 1701000 -233.25464 -233.25464 0.73744432 0.60570732 0.58550851 1.0211171 -233.25464 0 1701100 -233.25464 -233.25464 -0.12507256 -0.14903404 -0.10568051 -0.12050314 -233.25464 0 1701200 -233.25464 -233.25464 -0.00036994644 -8.03654e-05 0.00029365506 -0.001323129 -233.25464 0 1701300 -233.25464 -233.25464 -0.00036914479 -0.00012306739 -0.0013174765 0.00033310954 -233.25464 0 1701400 -233.25464 -233.25464 2.7394923e-06 3.0270391e-06 6.2202662e-07 4.5694112e-06 -233.25464 0 1701500 -233.25464 -233.25464 -1.7937459e-09 7.6232986e-09 -7.3742585e-09 -5.6302776e-09 -233.25464 0 1701588 -233.25464 -233.25464 -3.74052e-10 -1.5865689e-10 -5.3208814e-11 -9.1029028e-10 -233.25464 0 Loop time of 13.2485 on 1 procs for 916 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 = -233.248905057 -233.254642282 -233.254642282 Force two-norm initial, final = 1.06303 2.75323e-12 Force max component initial, final = 1.00462 1.99046e-12 Final line search alpha, max atom move = 1 1.99046e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.217 | 11.217 | 11.217 | 0.0 | 84.67 Neigh | 0.76829 | 0.76829 | 0.76829 | 0.0 | 5.80 Comm | 0.32197 | 0.32197 | 0.32197 | 0.0 | 2.43 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.0018997 | 0.0018997 | 0.0018997 | 0.0 | 0.01 Other | | 0.9391 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27655 ave 27655 max 27655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27655 Ave neighs/atom = 238.405 Neighbor list builds = 101 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 : 1701588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701588 -233.36623 -233.36623 -117.63623 104.54397 19.10942 -476.56208 -233.36623 0 1701600 -233.37115 -233.37115 -3.6837543 -12.935622 -12.539922 14.424281 -233.37115 0 1701700 -233.37236 -233.37236 -5.2295193 -0.88217273 -11.01539 -3.7909957 -233.37236 0 1701800 -233.3724 -233.3724 0.57527648 -0.31946563 1.1895694 0.85572562 -233.3724 0 1701900 -233.3724 -233.3724 -0.028063623 -1.4258541 0.89084746 0.45081577 -233.3724 0 1702000 -233.3724 -233.3724 0.020072926 0.060044468 0.0010632153 -0.00088890438 -233.3724 0 1702100 -233.3724 -233.3724 0.012995023 -0.0065386886 0.037886656 0.0076371002 -233.3724 0 1702200 -233.3724 -233.3724 0.017560645 0.028048421 0.006255407 0.018378107 -233.3724 0 1702300 -233.3724 -233.3724 0.00013421374 -0.061097462 0.062048394 -0.00054829062 -233.3724 0 1702400 -233.3724 -233.3724 -4.6552566e-05 -0.00010077742 -7.6760485e-06 -3.1204232e-05 -233.3724 0 1702500 -233.3724 -233.3724 -4.3268021e-08 5.1198548e-07 -4.1028702e-07 -2.3150253e-07 -233.3724 0 1702600 -233.3724 -233.3724 -2.9895981e-08 -3.0050298e-08 -1.5531885e-08 -4.4105759e-08 -233.3724 0 1702648 -233.3724 -233.3724 -1.1035141e-09 -5.4419123e-10 -7.4769344e-10 -2.0186576e-09 -233.3724 0 Loop time of 14.8233 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.366227634 -233.372400602 -233.372400602 Force two-norm initial, final = 1.09383 5.40619e-12 Force max component initial, final = 1.04156 4.41259e-12 Final line search alpha, max atom move = 1 4.41259e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.715 | 12.715 | 12.715 | 0.0 | 85.78 Neigh | 0.69562 | 0.69562 | 0.69562 | 0.0 | 4.69 Comm | 0.48319 | 0.48319 | 0.48319 | 0.0 | 3.26 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.042957 | 0.042957 | 0.042957 | 0.0 | 0.29 Other | | 0.8862 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 123 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702648 -233.48226 -233.48226 -110.29303 87.9418 32.017927 -450.83882 -233.48226 0 1702700 -233.48775 -233.48775 -3.1382082 -12.033071 12.590965 -9.9725189 -233.48775 0 1702800 -233.48805 -233.48805 0.36497193 -13.29234 15.075391 -0.68813471 -233.48805 0 1702900 -233.48809 -233.48809 -0.27485425 -0.2743365 -0.071476992 -0.47874926 -233.48809 0 1703000 -233.48809 -233.48809 0.3452124 1.2275608 1.5641377 -1.7560613 -233.48809 0 1703100 -233.48809 -233.48809 -0.20750592 -0.057358477 -0.69986505 0.13470578 -233.48809 0 1703200 -233.48809 -233.48809 -0.028177515 -0.035347711 -0.0096761742 -0.039508659 -233.48809 0 1703300 -233.48809 -233.48809 0.00017653362 0.0093338065 -0.0020483862 -0.0067558194 -233.48809 0 1703326 -233.48809 -233.48809 0.0018118617 0.0032960993 -0.010514511 0.012653996 -233.48809 0 Loop time of 9.94134 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 = -233.482261518 -233.488092812 -233.488092812 Force two-norm initial, final = 1.03283 4.10169e-05 Force max component initial, final = 0.984983 2.76509e-05 Final line search alpha, max atom move = 1 2.76509e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1417 | 8.1417 | 8.1417 | 0.0 | 81.90 Neigh | 0.76345 | 0.76345 | 0.76345 | 0.0 | 7.68 Comm | 0.34257 | 0.34257 | 0.34257 | 0.0 | 3.45 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0014322 | 0.0014322 | 0.0014322 | 0.0 | 0.01 Other | | 0.6918 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27629 ave 27629 max 27629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27629 Ave neighs/atom = 238.181 Neighbor list builds = 158 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703326 -233.58923 -233.58923 -99.37094 58.242376 46.915583 -403.27078 -233.58923 0 1703400 -233.59389 -233.59389 -9.3748251 -6.8402271 -16.489909 -4.7943389 -233.59389 0 1703500 -233.59404 -233.59404 0.2922106 2.4404105 -3.2062891 1.6425104 -233.59404 0 1703600 -233.59404 -233.59404 0.26228376 0.26416976 1.0609133 -0.53823183 -233.59404 0 1703700 -233.59405 -233.59405 -0.0038736785 -0.00048566673 -0.0010866812 -0.010048687 -233.59405 0 1703800 -233.59405 -233.59405 -0.0025304698 -0.00058806851 0.003278373 -0.010281714 -233.59405 0 1703900 -233.59405 -233.59405 -3.3874609e-05 1.9912291e-05 -1.5962237e-05 -0.00010557388 -233.59405 0 1704000 -233.59405 -233.59405 3.6539866e-07 6.4415886e-07 1.7745632e-07 2.7458081e-07 -233.59405 0 1704100 -233.59405 -233.59405 -1.0175178e-08 -7.0115964e-08 6.3911823e-08 -2.4321392e-08 -233.59405 0 1704147 -233.59405 -233.59405 1.1265248e-08 6.5947514e-09 2.6877932e-08 3.2305938e-10 -233.59405 0 Loop time of 11.7021 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 = -233.589230408 -233.594045441 -233.594045441 Force two-norm initial, final = 0.920922 6.11707e-11 Force max component initial, final = 0.88076 5.86855e-11 Final line search alpha, max atom move = 1 5.86855e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7777 | 9.7777 | 9.7777 | 0.0 | 83.55 Neigh | 0.83659 | 0.83659 | 0.83659 | 0.0 | 7.15 Comm | 0.24654 | 0.24654 | 0.24654 | 0.0 | 2.11 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.001631 | 0.001631 | 0.001631 | 0.0 | 0.01 Other | | 0.8394 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27626 ave 27626 max 27626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27626 Ave neighs/atom = 238.155 Neighbor list builds = 144 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704147 -233.67857 -233.67857 -83.326432 19.276697 65.466909 -334.7229 -233.67857 0 1704200 -233.68161 -233.68161 1.2007199 7.6409828 5.6060156 -9.6448388 -233.68161 0 1704300 -233.68187 -233.68187 -1.7055657 3.9948041 -1.2009102 -7.9105908 -233.68187 0 1704400 -233.6819 -233.6819 -0.20308527 -0.81079632 0.32264924 -0.12110874 -233.6819 0 1704500 -233.6819 -233.6819 0.21509024 -1.8590681 0.38868433 2.1156545 -233.6819 0 1704600 -233.6819 -233.6819 0.17014709 0.087488615 0.38275969 0.040192956 -233.6819 0 1704700 -233.6819 -233.6819 0.0052749604 0.0058584794 0.024982381 -0.015015979 -233.6819 0 1704800 -233.6819 -233.6819 0.0026003711 9.6961821e-05 0.0054996202 0.0022045313 -233.6819 0 1704900 -233.6819 -233.6819 -4.6035299e-05 -5.925667e-05 -5.421014e-05 -2.4639086e-05 -233.6819 0 1705000 -233.6819 -233.6819 6.9884952e-10 1.55512e-08 7.2904516e-09 -2.0745103e-08 -233.6819 0 1705080 -233.6819 -233.6819 -7.3183049e-09 -1.4535187e-08 2.8965614e-09 -1.031629e-08 -233.6819 0 Loop time of 13.7576 on 1 procs for 933 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.678568185 -233.681901419 -233.681901419 Force two-norm initial, final = 0.766776 3.96604e-11 Force max component initial, final = 0.730838 3.17258e-11 Final line search alpha, max atom move = 1 3.17258e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.148 | 11.148 | 11.148 | 0.0 | 81.03 Neigh | 1.2612 | 1.2612 | 1.2612 | 0.0 | 9.17 Comm | 0.4106 | 0.4106 | 0.4106 | 0.0 | 2.98 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0018857 | 0.0018857 | 0.0018857 | 0.0 | 0.01 Other | | 0.936 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27618 ave 27618 max 27618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27618 Ave neighs/atom = 238.086 Neighbor list builds = 236 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 : 1705080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705080 -233.74264 -233.74264 -58.834019 -26.008987 84.662537 -235.15561 -233.74264 0 1705100 -233.74407 -233.74407 -0.0073421329 12.25462 -33.590178 21.313532 -233.74407 0 1705200 -233.74432 -233.74432 2.7699229 2.7375359 -4.1275299 9.6997628 -233.74432 0 1705300 -233.74432 -233.74432 -0.010471969 0.21551179 0.36601204 -0.61293974 -233.74432 0 1705400 -233.74432 -233.74432 0.78042253 1.2084575 1.062776 0.070034063 -233.74432 0 1705500 -233.74433 -233.74433 0.026656723 0.038412518 -0.0076826954 0.049240346 -233.74433 0 1705600 -233.74433 -233.74433 0.011827047 0.020502467 -0.0246831 0.039661773 -233.74433 0 1705700 -233.74433 -233.74433 0.0071259499 0.0074602662 0.018579346 -0.0046617628 -233.74433 0 1705800 -233.74433 -233.74433 0.00030907411 0.0010084852 0.00087457961 -0.00095584249 -233.74433 0 1705815 -233.74433 -233.74433 -0.0045526856 -0.014252028 0.0034321117 -0.0028381403 -233.74433 0 Loop time of 10.1113 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.742638183 -233.744325398 -233.744325398 Force two-norm initial, final = 0.563149 3.29864e-05 Force max component initial, final = 0.513323 3.11059e-05 Final line search alpha, max atom move = 1 3.11059e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0075 | 9.0075 | 9.0075 | 0.0 | 89.08 Neigh | 0.26515 | 0.26515 | 0.26515 | 0.0 | 2.62 Comm | 0.2682 | 0.2682 | 0.2682 | 0.0 | 2.65 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.038192 | 0.038192 | 0.038192 | 0.0 | 0.38 Other | | 0.5319 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27631 ave 27631 max 27631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27631 Ave neighs/atom = 238.198 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 : 1705815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705815 -233.77636 -233.77636 -30.846278 -76.509698 105.17366 -121.20279 -233.77636 0 1705900 -233.77685 -233.77685 -1.3486736 -1.0016545 -1.5726549 -1.4717113 -233.77685 0 1706000 -233.77686 -233.77686 0.27182627 0.14433726 0.34764699 0.32349456 -233.77686 0 1706100 -233.77686 -233.77686 -0.054808253 -0.092711512 -0.032026379 -0.039686869 -233.77686 0 1706200 -233.77686 -233.77686 -0.10632017 -0.11273935 -0.1089446 -0.097276546 -233.77686 0 1706300 -233.77686 -233.77686 -0.0019515919 -0.0013587848 -0.0044555163 -4.0474676e-05 -233.77686 0 1706400 -233.77686 -233.77686 -0.00043635491 -0.00057970949 -0.00035121107 -0.00037814416 -233.77686 0 1706500 -233.77686 -233.77686 -1.4130071e-05 -4.7332402e-05 -1.3521474e-06 6.2943374e-06 -233.77686 0 1706600 -233.77686 -233.77686 -1.6268595e-08 -2.2915223e-08 -9.9879497e-09 -1.590261e-08 -233.77686 0 1706629 -233.77686 -233.77686 -4.5166191e-10 -1.5377567e-09 -3.014763e-09 3.197534e-09 -233.77686 0 Loop time of 11.2322 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.776360819 -233.776861148 -233.776861148 Force two-norm initial, final = 0.393955 1.09422e-11 Force max component initial, final = 0.264533 6.97925e-12 Final line search alpha, max atom move = 1 6.97925e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7174 | 9.7174 | 9.7174 | 0.0 | 86.51 Neigh | 0.41774 | 0.41774 | 0.41774 | 0.0 | 3.72 Comm | 0.31417 | 0.31417 | 0.31417 | 0.0 | 2.80 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.022115 | 0.022115 | 0.022115 | 0.0 | 0.20 Other | | 0.7605 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27405 ave 27405 max 27405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27405 Ave neighs/atom = 236.25 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706629 -233.77899 -233.77899 -1.1166917 -118.23455 119.8725 -4.988023 -233.77899 0 1706700 -233.77907 -233.77907 -0.37207782 -0.20809065 -0.45326063 -0.45488219 -233.77907 0 1706800 -233.77907 -233.77907 -0.71949863 -0.2171335 -0.96654968 -0.97481271 -233.77907 0 1706900 -233.77908 -233.77908 0.25265775 0.13743544 0.55551271 0.065025093 -233.77908 0 1707000 -233.77908 -233.77908 0.054215976 0.0018493898 0.048521014 0.11227752 -233.77908 0 1707100 -233.77908 -233.77908 -0.035746586 -0.088019743 -0.057623928 0.038403913 -233.77908 0 1707200 -233.77908 -233.77908 -0.015861499 -0.045209199 -0.11913159 0.1167563 -233.77908 0 1707300 -233.77908 -233.77908 0.0081638061 -0.0053908476 -0.019974367 0.049856633 -233.77908 0 1707400 -233.77908 -233.77908 0.00051552296 -0.0079331158 0.0016475244 0.0078321603 -233.77908 0 1707500 -233.77908 -233.77908 0.0003545124 0.00074377154 -0.00044674258 0.00076650822 -233.77908 0 1707600 -233.77908 -233.77908 2.0895797e-05 0.00048488557 -0.0001929988 -0.00022919938 -233.77908 0 1707700 -233.77908 -233.77908 -4.9343728e-09 -3.9042926e-06 4.0326822e-06 -1.4319271e-07 -233.77908 0 1707800 -233.77908 -233.77908 5.4829152e-09 4.6708121e-08 4.0770315e-08 -7.102969e-08 -233.77908 0 1707835 -233.77908 -233.77908 -3.1303094e-09 6.7977221e-09 -1.005886e-08 -6.1297907e-09 -233.77908 0 Loop time of 16.1284 on 1 procs for 1206 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.778987966 -233.779075599 -233.779075599 Force two-norm initial, final = 0.368045 3.1177e-11 Force max component initial, final = 0.261609 2.19477e-11 Final line search alpha, max atom move = 1 2.19477e-11 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.472 | 14.472 | 14.472 | 0.0 | 89.73 Neigh | 0.13684 | 0.13684 | 0.13684 | 0.0 | 0.85 Comm | 0.37197 | 0.37197 | 0.37197 | 0.0 | 2.31 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.00244 | 0.00244 | 0.00244 | 0.0 | 0.02 Other | | 1.144 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27623 ave 27623 max 27623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27623 Ave neighs/atom = 238.129 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 : 1707835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707835 -233.75418 -233.75418 25.793609 -149.54636 126.02269 100.9045 -233.75418 0 1707900 -233.75455 -233.75455 -1.5596023 -0.3838636 -0.74525905 -3.5496841 -233.75455 0 1708000 -233.75456 -233.75456 0.99577199 1.6178588 1.2582974 0.11115976 -233.75456 0 1708100 -233.75456 -233.75456 -0.077400106 -0.13815812 0.262558 -0.3566002 -233.75456 0 1708200 -233.75456 -233.75456 -0.0017190199 -0.16500436 0.17309758 -0.013250282 -233.75456 0 1708300 -233.75456 -233.75456 -0.0060353778 -0.0071617057 -0.007058948 -0.0038854797 -233.75456 0 1708400 -233.75456 -233.75456 -0.00020008312 -0.0002870662 -0.00027933043 -3.3852726e-05 -233.75456 0 1708500 -233.75456 -233.75456 -7.1566515e-06 -1.0111527e-05 -1.4840763e-05 3.4823354e-06 -233.75456 0 1708600 -233.75456 -233.75456 -8.3622243e-07 -9.6123067e-07 -8.3825087e-08 -1.4636115e-06 -233.75456 0 1708700 -233.75456 -233.75456 1.7924315e-09 1.4600811e-09 -2.0582451e-09 5.9754585e-09 -233.75456 0 1708731 -233.75456 -233.75456 1.0222138e-09 -6.7607712e-10 1.7744932e-09 1.9682252e-09 -233.75456 0 Loop time of 12.1683 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 = -233.754178565 -233.754559617 -233.754559617 Force two-norm initial, final = 0.483409 6.23222e-12 Force max component initial, final = 0.326368 4.29521e-12 Final line search alpha, max atom move = 1 4.29521e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.558 | 10.558 | 10.558 | 0.0 | 86.77 Neigh | 0.32097 | 0.32097 | 0.32097 | 0.0 | 2.64 Comm | 0.28891 | 0.28891 | 0.28891 | 0.0 | 2.37 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0018022 | 0.0018022 | 0.0018022 | 0.0 | 0.01 Other | | 0.9982 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 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 : 1708731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708731 -233.70881 -233.70881 45.164499 -172.55328 126.96806 181.07872 -233.70881 0 1708800 -233.7098 -233.7098 14.881046 19.849998 -0.56545564 25.358594 -233.7098 0 1708900 -233.70982 -233.70982 -1.6706053 -1.5038079 -2.3837622 -1.1242459 -233.70982 0 1709000 -233.70982 -233.70982 -0.31876013 -0.17141618 -0.019249199 -0.76561501 -233.70982 0 1709100 -233.70982 -233.70982 0.011426695 -0.018255873 -0.085152884 0.13768884 -233.70982 0 1709200 -233.70982 -233.70982 0.00098134887 0.00030634119 0.0005277616 0.0021099438 -233.70982 0 1709278 -233.70982 -233.70982 7.0380049e-05 0.00012109482 2.7164927e-05 6.2880397e-05 -233.70982 0 Loop time of 7.56662 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 = -233.708810279 -233.709819205 -233.709819205 Force two-norm initial, final = 0.619813 3.05563e-07 Force max component initial, final = 0.395209 2.64404e-07 Final line search alpha, max atom move = 1 2.64404e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6913 | 6.6913 | 6.6913 | 0.0 | 88.43 Neigh | 0.29671 | 0.29671 | 0.29671 | 0.0 | 3.92 Comm | 0.15168 | 0.15168 | 0.15168 | 0.0 | 2.00 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.01 Other | | 0.4256 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 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 : 1709278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709278 -233.7595 -233.7595 -45.098965 -0.01910734 56.538585 -191.81637 -233.7595 0 1709300 -233.76046 -233.76046 31.832499 87.133598 33.672229 -25.30833 -233.76046 0 1709400 -233.76058 -233.76058 -1.1021857 1.196846 -2.1195436 -2.3838595 -233.76058 0 1709500 -233.76059 -233.76059 -0.0035621301 -0.94318108 0.27745261 0.65504208 -233.76059 0 1709600 -233.76059 -233.76059 0.60073998 0.3991758 0.7471136 0.65593054 -233.76059 0 1709700 -233.76059 -233.76059 -0.0028244698 0.017540411 -0.057454352 0.031440532 -233.76059 0 1709761 -233.76059 -233.76059 -0.0068198084 -0.014418825 -0.00078642051 -0.0052541793 -233.76059 0 Loop time of 6.80367 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.75949532 -233.760588271 -233.760588271 Force two-norm initial, final = 0.448422 3.67109e-05 Force max component initial, final = 0.418691 3.14694e-05 Final line search alpha, max atom move = 1 3.14694e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9148 | 5.9148 | 5.9148 | 0.0 | 86.94 Neigh | 0.25735 | 0.25735 | 0.25735 | 0.0 | 3.78 Comm | 0.21081 | 0.21081 | 0.21081 | 0.0 | 3.10 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.01 Other | | 0.4195 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27605 ave 27605 max 27605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27605 Ave neighs/atom = 237.974 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 : 1709761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709761 -233.70904 -233.70904 49.630056 -188.25761 136.13023 201.01755 -233.70904 0 1709800 -233.71019 -233.71019 -10.425689 -22.718292 11.769037 -20.327811 -233.71019 0 1709900 -233.71027 -233.71027 0.38911232 0.98289104 0.66338309 -0.47893718 -233.71027 0 1710000 -233.71027 -233.71027 -0.29057796 -0.66748595 0.044336396 -0.24858434 -233.71027 0 1710100 -233.71027 -233.71027 0.11368437 0.54469465 -0.27911512 0.07547356 -233.71027 0 1710200 -233.71027 -233.71027 0.015295565 0.096142656 0.085639045 -0.13589501 -233.71027 0 1710300 -233.71027 -233.71027 0.0028659434 0.0012482189 0.0035826667 0.0037669446 -233.71027 0 1710400 -233.71027 -233.71027 0.00040681113 0.00027620377 -0.00047990162 0.0014241312 -233.71027 0 1710500 -233.71027 -233.71027 -6.4048341e-05 -6.8508733e-05 -5.3599427e-05 -7.0036864e-05 -233.71027 0 1710569 -233.71027 -233.71027 1.7573103e-10 -4.3527657e-09 -2.9637443e-09 7.8437031e-09 -233.71027 0 Loop time of 11.0339 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.709042317 -233.710274727 -233.710274727 Force two-norm initial, final = 0.679076 3.34294e-11 Force max component initial, final = 0.438724 1.71173e-11 Final line search alpha, max atom move = 1 1.71173e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.867 | 9.867 | 9.867 | 0.0 | 89.42 Neigh | 0.28831 | 0.28831 | 0.28831 | 0.0 | 2.61 Comm | 0.25603 | 0.25603 | 0.25603 | 0.0 | 2.32 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.0017002 | 0.0017002 | 0.0017002 | 0.0 | 0.02 Other | | 0.6205 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27636 ave 27636 max 27636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27636 Ave neighs/atom = 238.241 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 : 1710569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710569 -233.65208 -233.65208 56.002163 -184.41689 124.44949 227.97389 -233.65208 0 1710600 -233.65344 -233.65344 -2.1402608 -3.6698257 -1.7798317 -0.97112494 -233.65344 0 1710700 -233.65358 -233.65358 0.39526586 -0.90472056 1.5041257 0.58639239 -233.65358 0 1710800 -233.65358 -233.65358 0.30576008 0.81274965 0.11155102 -0.0070204252 -233.65358 0 1710900 -233.65358 -233.65358 -0.52009801 -0.14487889 -1.1093959 -0.3060192 -233.65358 0 1711000 -233.65358 -233.65358 -0.067932851 -0.0044567676 -0.17153642 -0.027805369 -233.65358 0 1711100 -233.65358 -233.65358 -0.00065579429 -0.0057042074 -0.00059829485 0.0043351194 -233.65358 0 1711200 -233.65358 -233.65358 4.2979078e-05 9.0586579e-05 2.0688879e-05 1.7661777e-05 -233.65358 0 1711300 -233.65358 -233.65358 1.8891279e-08 -5.6597214e-08 -9.8359659e-08 2.1163071e-07 -233.65358 0 1711400 -233.65358 -233.65358 -3.2587372e-08 -4.0509006e-08 -1.4902456e-08 -4.2350655e-08 -233.65358 0 1711437 -233.65358 -233.65358 8.9120144e-09 5.9443747e-09 1.1234664e-08 9.5570046e-09 -233.65358 0 Loop time of 12.0429 on 1 procs for 868 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.652077876 -233.65357975 -233.65357975 Force two-norm initial, final = 0.705776 3.5137e-11 Force max component initial, final = 0.49762 2.45217e-11 Final line search alpha, max atom move = 1 2.45217e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.549 | 10.549 | 10.549 | 0.0 | 87.60 Neigh | 0.39596 | 0.39596 | 0.39596 | 0.0 | 3.29 Comm | 0.48991 | 0.48991 | 0.48991 | 0.0 | 4.07 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0017476 | 0.0017476 | 0.0017476 | 0.0 | 0.01 Other | | 0.6056 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27782 ave 27782 max 27782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27782 Ave neighs/atom = 239.5 Neighbor list builds = 90 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 : 1711437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711437 -233.59598 -233.59598 55.912591 -167.4653 107.89891 227.30416 -233.59598 0 1711500 -233.5974 -233.5974 -18.809052 -14.450991 -32.747012 -9.2291514 -233.5974 0 1711600 -233.59743 -233.59743 -0.08325232 0.15698001 0.12389974 -0.53063671 -233.59743 0 1711700 -233.59743 -233.59743 -0.25637622 0.17167206 -1.0229883 0.082187532 -233.59743 0 1711800 -233.59743 -233.59743 -0.0095614774 -0.0033534095 0.012584379 -0.037915402 -233.59743 0 1711900 -233.59743 -233.59743 0.00084458475 -0.0022554097 0.00030288481 0.0044862792 -233.59743 0 1712000 -233.59743 -233.59743 -1.1886749e-06 1.7049681e-06 8.5747218e-06 -1.3845714e-05 -233.59743 0 1712100 -233.59743 -233.59743 -2.2774587e-09 -8.6112228e-08 -6.4385328e-07 7.2313313e-07 -233.59743 0 1712200 -233.59743 -233.59743 1.531908e-08 -1.0620999e-07 3.3205018e-08 1.1896221e-07 -233.59743 0 1712217 -233.59743 -233.59743 -3.2848901e-08 -7.9044504e-08 6.2851035e-08 -8.2353233e-08 -233.59743 0 Loop time of 10.8764 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 = -233.595983318 -233.597433466 -233.597433466 Force two-norm initial, final = 0.670663 2.89779e-10 Force max component initial, final = 0.496228 1.79767e-10 Final line search alpha, max atom move = 1 1.79767e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2303 | 9.2303 | 9.2303 | 0.0 | 84.87 Neigh | 0.49374 | 0.49374 | 0.49374 | 0.0 | 4.54 Comm | 0.33405 | 0.33405 | 0.33405 | 0.0 | 3.07 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0016024 | 0.0016024 | 0.0016024 | 0.0 | 0.01 Other | | 0.8164 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27814 ave 27814 max 27814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27814 Ave neighs/atom = 239.776 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 : 1712217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712217 -233.54599 -233.54599 52.760935 -136.31681 88.579124 206.02049 -233.54599 0 1712300 -233.54712 -233.54712 3.6951511 4.7479872 2.7293656 3.6081005 -233.54712 0 1712400 -233.54715 -233.54715 -0.15509893 -0.059182795 0.29879617 -0.70491015 -233.54715 0 1712500 -233.54715 -233.54715 -0.080941865 -0.15270927 0.034698575 -0.1248149 -233.54715 0 1712600 -233.54715 -233.54715 -0.0018570636 -0.030193301 -0.0016324131 0.026254523 -233.54715 0 1712700 -233.54715 -233.54715 -2.1621457e-05 8.6518344e-05 -4.718968e-05 -0.00010419303 -233.54715 0 1712800 -233.54715 -233.54715 -5.2679947e-06 1.0666318e-06 -9.0945134e-06 -7.7761026e-06 -233.54715 0 1712900 -233.54715 -233.54715 -1.1904614e-08 -2.0757621e-10 -2.6718202e-08 -8.7880641e-09 -233.54715 0 1713000 -233.54715 -233.54715 -6.5148862e-10 -3.2205221e-09 -5.152751e-10 1.7813313e-09 -233.54715 0 1713100 -233.54715 -233.54715 -7.5815685e-10 -5.7778574e-10 -1.0453434e-09 -6.5134145e-10 -233.54715 0 1713152 -233.54715 -233.54715 -2.1068126e-10 1.62453e-12 -2.0368032e-10 -4.29988e-10 -233.54715 0 Loop time of 13.0167 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.545992444 -233.547151575 -233.547151575 Force two-norm initial, final = 0.583018 1.58185e-12 Force max component initial, final = 0.449828 9.38767e-13 Final line search alpha, max atom move = 1 9.38767e-13 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.322 | 11.322 | 11.322 | 0.0 | 86.98 Neigh | 0.56917 | 0.56917 | 0.56917 | 0.0 | 4.37 Comm | 0.37562 | 0.37562 | 0.37562 | 0.0 | 2.89 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0019026 | 0.0019026 | 0.0019026 | 0.0 | 0.01 Other | | 0.7473 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27822 ave 27822 max 27822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27822 Ave neighs/atom = 239.845 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713152 -233.50597 -233.50597 38.330443 -109.42773 65.997757 158.4213 -233.50597 0 1713200 -233.50668 -233.50668 -4.5990767 -17.187178 -0.24289942 3.6328476 -233.50668 0 1713300 -233.5067 -233.5067 -0.30166901 0.20138284 0.19404184 -1.3004317 -233.5067 0 1713400 -233.5067 -233.5067 0.10089157 0.13147543 -0.055482359 0.22668163 -233.5067 0 1713500 -233.5067 -233.5067 -0.053965309 -0.033796578 -0.085895897 -0.042203453 -233.5067 0 1713600 -233.5067 -233.5067 2.89408e-05 -2.8080883e-05 4.6373438e-05 6.8529845e-05 -233.5067 0 1713700 -233.5067 -233.5067 4.8574348e-06 4.8937733e-06 -6.9387365e-06 1.6617268e-05 -233.5067 0 1713800 -233.5067 -233.5067 8.2980716e-09 3.5892578e-08 1.8969787e-08 -2.9968151e-08 -233.5067 0 1713859 -233.5067 -233.5067 8.6656696e-09 -1.4274303e-08 3.772529e-08 2.5460214e-09 -233.5067 0 Loop time of 9.77024 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 = -233.505974816 -233.506698386 -233.506698386 Force two-norm initial, final = 0.452659 8.86226e-11 Force max component initial, final = 0.345947 8.23826e-11 Final line search alpha, max atom move = 1 8.23826e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3993 | 8.3993 | 8.3993 | 0.0 | 85.97 Neigh | 0.28834 | 0.28834 | 0.28834 | 0.0 | 2.95 Comm | 0.29987 | 0.29987 | 0.29987 | 0.0 | 3.07 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0014398 | 0.0014398 | 0.0014398 | 0.0 | 0.01 Other | | 0.781 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27814 ave 27814 max 27814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27814 Ave neighs/atom = 239.776 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 : 1713859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713859 -233.47858 -233.47858 25.030665 -73.407468 42.170713 106.32875 -233.47858 0 1713900 -233.47891 -233.47891 -4.0492103 -9.0255142 -4.5236011 1.4014843 -233.47891 0 1714000 -233.47892 -233.47892 0.87758637 2.5073851 2.1354756 -2.0101015 -233.47892 0 1714100 -233.47892 -233.47892 0.032310506 0.022294841 0.065319114 0.0093175635 -233.47892 0 1714200 -233.47892 -233.47892 0.00079114411 -0.0068319961 0.0033583408 0.0058470877 -233.47892 0 1714300 -233.47892 -233.47892 -0.00012929123 8.5615461e-05 -0.0004034612 -7.0027959e-05 -233.47892 0 1714400 -233.47892 -233.47892 -3.5183096e-07 1.1061989e-06 -4.0115306e-07 -1.7605387e-06 -233.47892 0 1714500 -233.47892 -233.47892 -1.7481315e-08 -2.4817655e-08 -3.6537554e-08 8.9112629e-09 -233.47892 0 1714590 -233.47892 -233.47892 -4.3055662e-10 4.1339209e-11 -9.1195121e-10 -4.2105785e-10 -233.47892 0 Loop time of 10.0761 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 = -233.478581119 -233.478924207 -233.478924207 Force two-norm initial, final = 0.302595 3.81019e-12 Force max component initial, final = 0.232216 1.99168e-12 Final line search alpha, max atom move = 1 1.99168e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7136 | 8.7136 | 8.7136 | 0.0 | 86.48 Neigh | 0.29372 | 0.29372 | 0.29372 | 0.0 | 2.92 Comm | 0.27543 | 0.27543 | 0.27543 | 0.0 | 2.73 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0014625 | 0.0014625 | 0.0014625 | 0.0 | 0.01 Other | | 0.7916 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27841 ave 27841 max 27841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27841 Ave neighs/atom = 240.009 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 : 1714590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714590 -233.46554 -233.46554 10.578382 -32.674089 19.254774 45.154461 -233.46554 0 1714600 -233.4656 -233.4656 -4.1731374 1.4935093 -10.021701 -3.9912206 -233.4656 0 1714700 -233.46562 -233.46562 -0.015342649 -0.10592832 -0.092176493 0.15207687 -233.46562 0 1714800 -233.46562 -233.46562 -0.0065984078 -0.020588088 -0.018196137 0.018989001 -233.46562 0 1714900 -233.46562 -233.46562 -0.0081527389 -0.026530096 -0.0054360506 0.0075079295 -233.46562 0 1715000 -233.46562 -233.46562 -5.3970677e-06 -2.7147541e-05 1.5631835e-05 -4.675497e-06 -233.46562 0 1715100 -233.46562 -233.46562 -4.1586754e-08 4.3795342e-08 -3.2880793e-08 -1.3567481e-07 -233.46562 0 1715200 -233.46562 -233.46562 1.242902e-08 2.5776842e-08 1.6598767e-08 -5.0885483e-09 -233.46562 0 1715227 -233.46562 -233.46562 5.6747422e-10 2.3567984e-09 1.5964013e-09 -2.2507771e-09 -233.46562 0 Loop time of 8.65292 on 1 procs for 637 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.465539529 -233.465617958 -233.465617958 Force two-norm initial, final = 0.132043 9.30167e-12 Force max component initial, final = 0.098622 5.14786e-12 Final line search alpha, max atom move = 1 5.14786e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7742 | 7.7742 | 7.7742 | 0.0 | 89.84 Neigh | 0.14065 | 0.14065 | 0.14065 | 0.0 | 1.63 Comm | 0.16669 | 0.16669 | 0.16669 | 0.0 | 1.93 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.03807 | 0.03807 | 0.03807 | 0.0 | 0.44 Other | | 0.533 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27853 ave 27853 max 27853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27853 Ave neighs/atom = 240.112 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 : 1715227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715227 -233.46744 -233.46744 1.595915 11.595157 -1.3105434 -5.4968681 -233.46744 0 1715300 -233.46745 -233.46745 0.95965427 0.42525168 1.396692 1.0570192 -233.46745 0 1715400 -233.46745 -233.46745 0.15683064 0.071145699 -0.18754539 0.58689162 -233.46745 0 1715500 -233.46745 -233.46745 0.047074547 0.09242427 -0.0020120019 0.050811374 -233.46745 0 1715600 -233.46745 -233.46745 0.0070550382 -0.029669654 -0.021005863 0.071840632 -233.46745 0 1715700 -233.46745 -233.46745 3.4442221e-06 -0.0026293548 -0.002485207 0.0051248945 -233.46745 0 1715800 -233.46745 -233.46745 -0.00026918125 -0.0046367079 -7.732723e-05 0.0039064913 -233.46745 0 1715900 -233.46745 -233.46745 -2.6038701e-06 -1.0213453e-05 -1.6804894e-05 1.9206737e-05 -233.46745 0 1716000 -233.46745 -233.46745 1.7312285e-08 7.4156165e-09 2.7702917e-08 1.6818323e-08 -233.46745 0 1716001 -233.46745 -233.46745 1.7312285e-08 7.4156165e-09 2.7702917e-08 1.6818323e-08 -233.46745 0 Loop time of 10.4075 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.467442701 -233.46745038 -233.46745038 Force two-norm initial, final = 0.0295741 2.48811e-10 Force max component initial, final = 0.0253258 6.05085e-11 Final line search alpha, max atom move = 0.5 3.02543e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3934 | 9.3934 | 9.3934 | 0.0 | 90.26 Neigh | 0.02769 | 0.02769 | 0.02769 | 0.0 | 0.27 Comm | 0.20161 | 0.20161 | 0.20161 | 0.0 | 1.94 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.062778 | 0.062778 | 0.062778 | 0.0 | 0.60 Other | | 0.7217 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27853 ave 27853 max 27853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27853 Ave neighs/atom = 240.112 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 : 1716001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716001 -233.48424 -233.48424 -17.521319 43.648102 -25.115994 -71.096065 -233.48424 0 1716100 -233.48437 -233.48437 2.1793108 0.70247856 5.1082866 0.72716724 -233.48437 0 1716200 -233.48437 -233.48437 -0.18398693 0.0095927786 -0.030759459 -0.53079411 -233.48437 0 1716300 -233.48437 -233.48437 0.02806705 0.30880249 -0.53424166 0.30964032 -233.48437 0 1716400 -233.48437 -233.48437 0.055838524 0.12253808 0.0090857251 0.03589177 -233.48437 0 1716500 -233.48437 -233.48437 0.022775138 -0.094295032 0.054205226 0.10841522 -233.48437 0 1716600 -233.48437 -233.48437 0.0078752165 0.035325054 -0.0086754235 -0.0030239814 -233.48437 0 1716700 -233.48437 -233.48437 0.026514623 0.013195978 0.055501705 0.010846186 -233.48437 0 1716800 -233.48437 -233.48437 -4.4495936e-05 -0.00019406997 0.00064171851 -0.00058113635 -233.48437 0 1716900 -233.48437 -233.48437 -4.711452e-08 4.3457406e-08 -6.3873221e-07 4.5393124e-07 -233.48437 0 1716945 -233.48437 -233.48437 7.8357828e-09 4.7391115e-08 6.0549114e-08 -8.4432881e-08 -233.48437 0 Loop time of 12.8923 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.484240884 -233.484374885 -233.484374885 Force two-norm initial, final = 0.193604 2.82018e-10 Force max component initial, final = 0.155287 1.84422e-10 Final line search alpha, max atom move = 1 1.84422e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.658 | 11.658 | 11.658 | 0.0 | 90.43 Neigh | 0.19736 | 0.19736 | 0.19736 | 0.0 | 1.53 Comm | 0.27826 | 0.27826 | 0.27826 | 0.0 | 2.16 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.0019624 | 0.0019624 | 0.0019624 | 0.0 | 0.02 Other | | 0.756 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27857 ave 27857 max 27857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27857 Ave neighs/atom = 240.147 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716945 -233.51498 -233.51498 -31.018764 76.550476 -48.250356 -121.35641 -233.51498 0 1717000 -233.51538 -233.51538 0.39360427 1.7319002 -3.4081824 2.857095 -233.51538 0 1717100 -233.5154 -233.5154 0.1184861 -1.6457725 0.7438044 1.2574264 -233.5154 0 1717200 -233.5154 -233.5154 -0.4006605 -0.056552735 -0.71025825 -0.4351705 -233.5154 0 1717300 -233.5154 -233.5154 -0.20745947 -0.19390905 -0.18940974 -0.23905963 -233.5154 0 1717400 -233.5154 -233.5154 -0.037425575 -0.011668901 -0.068649778 -0.031958045 -233.5154 0 1717500 -233.5154 -233.5154 -0.003352669 -0.0016577784 -0.0062097352 -0.0021904933 -233.5154 0 1717600 -233.5154 -233.5154 -0.00015759764 -0.00010533076 -0.0002779841 -8.9478052e-05 -233.5154 0 1717700 -233.5154 -233.5154 1.0154905e-06 -1.8372244e-05 1.9302849e-05 2.1158661e-06 -233.5154 0 1717800 -233.5154 -233.5154 1.759137e-08 2.6963982e-08 1.7151968e-08 8.6581602e-09 -233.5154 0 1717866 -233.5154 -233.5154 -3.2921293e-10 4.5734939e-10 -2.256815e-10 -1.2193067e-09 -233.5154 0 Loop time of 12.609 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.514979193 -233.515399003 -233.515399003 Force two-norm initial, final = 0.336718 4.48281e-12 Force max component initial, final = 0.265052 2.66318e-12 Final line search alpha, max atom move = 1 2.66318e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.279 | 11.279 | 11.279 | 0.0 | 89.45 Neigh | 0.24843 | 0.24843 | 0.24843 | 0.0 | 1.97 Comm | 0.30623 | 0.30623 | 0.30623 | 0.0 | 2.43 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0018489 | 0.0018489 | 0.0018489 | 0.0 | 0.01 Other | | 0.7732 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27861 ave 27861 max 27861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27861 Ave neighs/atom = 240.181 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 : 1717866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717866 -233.5576 -233.5576 -43.636892 107.92827 -69.237086 -169.60186 -233.5576 0 1717900 -233.55835 -233.55835 0.77246308 8.7839578 1.0580441 -7.5246126 -233.55835 0 1718000 -233.55842 -233.55842 0.33529094 -0.67742174 0.058771655 1.6245229 -233.55842 0 1718100 -233.55842 -233.55842 0.34459721 -0.10262004 0.8327942 0.30361746 -233.55842 0 1718200 -233.55842 -233.55842 -0.12930245 -0.26894268 0.20590753 -0.3248722 -233.55842 0 1718300 -233.55842 -233.55842 0.016536017 -0.035726053 0.082836256 0.0024978492 -233.55842 0 1718400 -233.55842 -233.55842 0.0081933989 0.0083075865 0.010020246 0.0062523642 -233.55842 0 1718426 -233.55842 -233.55842 9.82941e-05 0.00060156679 -0.00031165921 4.9747236e-06 -233.55842 0 Loop time of 8.07966 on 1 procs for 560 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.55760464 -233.558420718 -233.558420718 Force two-norm initial, final = 0.472645 2.5811e-06 Force max component initial, final = 0.370392 1.31339e-06 Final line search alpha, max atom move = 1 1.31339e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7965 | 6.7965 | 6.7965 | 0.0 | 84.12 Neigh | 0.54774 | 0.54774 | 0.54774 | 0.0 | 6.78 Comm | 0.31088 | 0.31088 | 0.31088 | 0.0 | 3.85 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.01 Other | | 0.4232 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27877 ave 27877 max 27877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27877 Ave neighs/atom = 240.319 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 : 1718426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718426 -233.60926 -233.60926 -52.144507 136.57121 -89.202762 -203.80197 -233.60926 0 1718500 -233.61043 -233.61043 -5.0721061 -3.6745917 -20.678412 9.1366854 -233.61043 0 1718600 -233.61047 -233.61047 0.7487839 1.5057572 -0.17173155 0.91232606 -233.61047 0 1718700 -233.61047 -233.61047 -0.00060840856 -0.061298412 -0.19725946 0.25673265 -233.61047 0 1718800 -233.61047 -233.61047 -9.9832721e-05 0.0052174518 -0.0052516427 -0.00026530721 -233.61047 0 1718900 -233.61047 -233.61047 -1.7753127e-06 -2.4256331e-06 -1.0258831e-06 -1.8744219e-06 -233.61047 0 1719000 -233.61047 -233.61047 5.9744362e-09 7.7253369e-09 3.1208481e-09 7.0771236e-09 -233.61047 0 1719100 -233.61047 -233.61047 -7.7366128e-09 -1.5074829e-08 -7.1514833e-09 -9.8352565e-10 -233.61047 0 1719138 -233.61047 -233.61047 -2.9514023e-09 3.985024e-09 -1.0670009e-08 -2.1692215e-09 -233.61047 0 Loop time of 10.0631 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.609264822 -233.610466236 -233.610466236 Force two-norm initial, final = 0.579874 2.54237e-11 Force max component initial, final = 0.445028 2.32991e-11 Final line search alpha, max atom move = 1 2.32991e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6208 | 8.6208 | 8.6208 | 0.0 | 85.67 Neigh | 0.4389 | 0.4389 | 0.4389 | 0.0 | 4.36 Comm | 0.19963 | 0.19963 | 0.19963 | 0.0 | 1.98 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0014706 | 0.0014706 | 0.0014706 | 0.0 | 0.01 Other | | 0.802 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 1719138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719138 -233.66593 -233.66593 -57.302744 162.36434 -107.90707 -226.3655 -233.66593 0 1719200 -233.66732 -233.66732 -2.795386 -4.6906063 2.5887623 -6.2843141 -233.66732 0 1719300 -233.66739 -233.66739 -0.8739812 -0.6018189 1.4767448 -3.4968695 -233.66739 0 1719400 -233.6674 -233.6674 0.10549644 0.20856061 -0.31970467 0.42763339 -233.6674 0 1719500 -233.6674 -233.6674 0.028758375 0.040689433 0.064781054 -0.019195362 -233.6674 0 1719600 -233.6674 -233.6674 0.0045899215 0.003670879 0.0089296969 0.0011691886 -233.6674 0 1719700 -233.6674 -233.6674 -8.2620009e-05 -0.00029962956 0.00024670634 -0.00019493681 -233.6674 0 1719800 -233.6674 -233.6674 -3.3731116e-06 5.6803424e-06 -1.5548474e-06 -1.424483e-05 -233.6674 0 1719900 -233.6674 -233.6674 1.7847724e-08 -1.0671054e-07 1.5593086e-07 4.3228513e-09 -233.6674 0 1720000 -233.6674 -233.6674 -1.1807855e-09 -2.8568393e-09 8.7142203e-10 -1.5569393e-09 -233.6674 0 1720005 -233.6674 -233.6674 1.1115684e-09 2.3122189e-09 -1.8971583e-09 2.9196445e-09 -233.6674 0 Loop time of 12.4763 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.665927685 -233.667399488 -233.667399488 Force two-norm initial, final = 0.662506 1.06724e-11 Force max component initial, final = 0.494229 6.37517e-12 Final line search alpha, max atom move = 1 6.37517e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.586 | 10.586 | 10.586 | 0.0 | 84.85 Neigh | 0.72009 | 0.72009 | 0.72009 | 0.0 | 5.77 Comm | 0.46907 | 0.46907 | 0.46907 | 0.0 | 3.76 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.018004 | 0.018004 | 0.018004 | 0.0 | 0.14 Other | | 0.6823 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27909 ave 27909 max 27909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27909 Ave neighs/atom = 240.595 Neighbor list builds = 148 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720005 -233.72205 -233.72205 -55.145921 173.88842 -122.65316 -216.67302 -233.72205 0 1720100 -233.72348 -233.72348 13.418466 15.89586 7.7898993 16.569638 -233.72348 0 1720200 -233.72349 -233.72349 -0.18810772 -1.2858247 1.1634659 -0.44196433 -233.72349 0 1720300 -233.72349 -233.72349 -0.0400871 -0.018001396 -0.039432428 -0.062827475 -233.72349 0 1720400 -233.72349 -233.72349 -0.018047896 -0.015429257 -0.013419274 -0.025295156 -233.72349 0 1720500 -233.72349 -233.72349 -8.2676592e-07 8.1904514e-06 3.9394103e-06 -1.4610159e-05 -233.72349 0 1720600 -233.72349 -233.72349 3.8521281e-09 -2.5585252e-08 -1.7989285e-08 5.5130921e-08 -233.72349 0 1720700 -233.72349 -233.72349 2.824281e-10 7.5795566e-10 1.3501337e-09 -1.2608051e-09 -233.72349 0 1720800 -233.72349 -233.72349 6.6276531e-09 8.1074471e-09 8.5893676e-09 3.1861446e-09 -233.72349 0 1720817 -233.72349 -233.72349 -6.0976038e-10 2.9507921e-09 -7.2822653e-09 2.5021921e-09 -233.72349 0 Loop time of 11.232 on 1 procs for 812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.722053689 -233.723488341 -233.723488341 Force two-norm initial, final = 0.672728 1.82262e-11 Force max component initial, final = 0.472995 1.5898e-11 Final line search alpha, max atom move = 1 1.5898e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9492 | 9.9492 | 9.9492 | 0.0 | 88.58 Neigh | 0.31844 | 0.31844 | 0.31844 | 0.0 | 2.84 Comm | 0.40729 | 0.40729 | 0.40729 | 0.0 | 3.63 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0016246 | 0.0016246 | 0.0016246 | 0.0 | 0.01 Other | | 0.5552 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27741 ave 27741 max 27741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27741 Ave neighs/atom = 239.147 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 : 1720817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720817 -233.77044 -233.77044 -46.870357 178.01533 -133.16822 -185.45817 -233.77044 0 1720900 -233.77152 -233.77152 -0.7753035 -1.8446058 -3.3192527 2.8379481 -233.77152 0 1721000 -233.77153 -233.77153 1.4199347 2.6547631 0.76982797 0.83521309 -233.77153 0 1721100 -233.77154 -233.77154 -0.34610132 1.2633419 -1.0387487 -1.2628972 -233.77154 0 1721200 -233.77154 -233.77154 -0.011130885 0.050861526 0.015843763 -0.10009794 -233.77154 0 1721300 -233.77154 -233.77154 -0.15365206 -0.23182705 -0.23097478 0.0018456493 -233.77154 0 1721400 -233.77154 -233.77154 0.0013796448 0.037667073 -0.031469552 -0.0020585863 -233.77154 0 1721500 -233.77154 -233.77154 -0.041103941 -0.059118569 -0.020084363 -0.044108891 -233.77154 0 1721600 -233.77154 -233.77154 0.00037663686 -0.0083694453 0.0096956348 -0.00019627892 -233.77154 0 1721700 -233.77154 -233.77154 2.2358515e-07 -9.4664235e-07 1.2105477e-06 4.0685008e-07 -233.77154 0 1721800 -233.77154 -233.77154 3.1439281e-08 -6.8398695e-07 2.3007061e-07 5.4823418e-07 -233.77154 0 1721900 -233.77154 -233.77154 -1.5750726e-09 -9.7572155e-09 7.1462272e-09 -2.1142297e-09 -233.77154 0 1721958 -233.77154 -233.77154 -2.6261988e-09 9.1510997e-10 -4.6367138e-09 -4.1569925e-09 -233.77154 0 Loop time of 15.777 on 1 procs for 1141 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.770436107 -233.771537575 -233.771537575 Force two-norm initial, final = 0.63954 1.80264e-11 Force max component initial, final = 0.404795 1.01216e-11 Final line search alpha, max atom move = 1 1.01216e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.142 | 14.142 | 14.142 | 0.0 | 89.64 Neigh | 0.39463 | 0.39463 | 0.39463 | 0.0 | 2.50 Comm | 0.28734 | 0.28734 | 0.28734 | 0.0 | 1.82 Output | 0.016691 | 0.016691 | 0.016691 | 0.0 | 0.11 Modify | 0.022711 | 0.022711 | 0.022711 | 0.0 | 0.14 Other | | 0.9137 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27738 ave 27738 max 27738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27738 Ave neighs/atom = 239.121 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721958 -233.80304 -233.80304 -29.279791 171.25862 -140.04195 -119.05604 -233.80304 0 1722000 -233.80356 -233.80356 2.4376577 3.8623441 0.92270864 2.5279205 -233.80356 0 1722100 -233.80359 -233.80359 0.29797845 -0.8801445 0.56469794 1.2093819 -233.80359 0 1722200 -233.80359 -233.80359 -0.035424878 -0.0023500441 -0.50564903 0.40172444 -233.80359 0 1722300 -233.80359 -233.80359 0.013461076 0.0080201817 -0.0014415991 0.033804644 -233.80359 0 1722400 -233.80359 -233.80359 0.002843527 0.0025305995 0.0034181099 0.0025818716 -233.80359 0 1722500 -233.80359 -233.80359 -4.4674401e-07 -2.0695934e-07 -1.1231006e-06 -1.0172049e-08 -233.80359 0 1722550 -233.80359 -233.80359 -2.8561005e-07 9.5992246e-07 6.4430231e-07 -2.4610549e-06 -233.80359 0 Loop time of 8.12715 on 1 procs for 592 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.803035217 -233.803586408 -233.803586408 Force two-norm initial, final = 0.55236 5.96845e-09 Force max component initial, final = 0.373757 5.37139e-09 Final line search alpha, max atom move = 1 5.37139e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0654 | 7.0654 | 7.0654 | 0.0 | 86.94 Neigh | 0.18628 | 0.18628 | 0.18628 | 0.0 | 2.29 Comm | 0.29111 | 0.29111 | 0.29111 | 0.0 | 3.58 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.01 Other | | 0.5829 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27748 ave 27748 max 27748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27748 Ave neighs/atom = 239.207 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 : 1722550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722550 -233.81199 -233.81199 -5.243718 150.44232 -137.21451 -28.958962 -233.81199 0 1722600 -233.81213 -233.81213 0.62874221 0.254659 0.73529929 0.89626832 -233.81213 0 1722700 -233.81213 -233.81213 0.68378192 -0.94684304 2.5416605 0.45652828 -233.81213 0 1722800 -233.81213 -233.81213 -0.10961467 -0.14587153 -0.076494681 -0.1064778 -233.81213 0 1722900 -233.81213 -233.81213 -0.0021654406 -0.052852926 0.058926352 -0.012569748 -233.81213 0 1723000 -233.81213 -233.81213 -2.3247756e-06 -3.305369e-05 -3.1993664e-05 5.8073027e-05 -233.81213 0 1723100 -233.81213 -233.81213 -2.4657946e-08 -2.5570033e-07 3.4137673e-07 -1.5965024e-07 -233.81213 0 1723198 -233.81213 -233.81213 -1.1167902e-08 -1.4534154e-08 -1.2854435e-08 -6.1151179e-09 -233.81213 0 Loop time of 8.88745 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.811991531 -233.812134156 -233.812134156 Force two-norm initial, final = 0.449467 4.81626e-11 Force max component initial, final = 0.328303 3.17081e-11 Final line search alpha, max atom move = 1 3.17081e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8284 | 7.8284 | 7.8284 | 0.0 | 88.08 Neigh | 0.16602 | 0.16602 | 0.16602 | 0.0 | 1.87 Comm | 0.22141 | 0.22141 | 0.22141 | 0.0 | 2.49 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.01 Other | | 0.67 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27715 ave 27715 max 27715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27715 Ave neighs/atom = 238.922 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 : 1723198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723198 -233.79142 -233.79142 18.505138 112.62136 -130.12518 73.019233 -233.79142 0 1723200 -233.79149 -233.79149 7.8678909 12.554843 6.1605516 4.8882782 -233.79149 0 1723300 -233.79167 -233.79167 0.47027836 0.64216425 0.06704745 0.70162337 -233.79167 0 1723400 -233.79167 -233.79167 -0.10113004 -0.47699584 0.23339938 -0.059793675 -233.79167 0 1723500 -233.79167 -233.79167 -0.083550686 0.0067091689 -0.20713689 -0.050224337 -233.79167 0 1723600 -233.79167 -233.79167 -0.014574217 -0.010366995 -0.0085413226 -0.024814333 -233.79167 0 1723700 -233.79167 -233.79167 -0.067160348 -0.076465639 -0.093784343 -0.031231061 -233.79167 0 1723800 -233.79167 -233.79167 0.0066163688 0.042912532 0.020877592 -0.043941018 -233.79167 0 1723900 -233.79167 -233.79167 0.0024015994 0.0032693741 0.0010451857 0.0028902383 -233.79167 0 1724000 -233.79167 -233.79167 5.1465763e-08 -0.00017005837 0.00017769355 -7.4807828e-06 -233.79167 0 1724100 -233.79167 -233.79167 4.6272676e-09 -1.1583123e-08 6.7169615e-09 1.8747964e-08 -233.79167 0 1724200 -233.79167 -233.79167 2.0064633e-08 2.2811208e-08 1.8774152e-08 1.8608538e-08 -233.79167 0 1724300 -233.79167 -233.79167 1.414204e-09 -1.2924529e-09 1.5081795e-09 4.0268854e-09 -233.79167 0 Loop time of 14.9526 on 1 procs for 1102 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.791420807 -233.791674419 -233.791674419 Force two-norm initial, final = 0.410477 9.84273e-12 Force max component initial, final = 0.283962 8.78722e-12 Final line search alpha, max atom move = 1 8.78722e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.425 | 13.425 | 13.425 | 0.0 | 89.78 Neigh | 0.19404 | 0.19404 | 0.19404 | 0.0 | 1.30 Comm | 0.24972 | 0.24972 | 0.24972 | 0.0 | 1.67 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.0022166 | 0.0022166 | 0.0022166 | 0.0 | 0.01 Other | | 1.081 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27720 ave 27720 max 27720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27720 Ave neighs/atom = 238.966 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 : 1724300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724300 -233.73923 -233.73923 49.919929 67.909784 -115.59641 197.44642 -233.73923 0 1724400 -233.74042 -233.74042 -3.5018324 2.9991822 -7.9288873 -5.575792 -233.74042 0 1724500 -233.74043 -233.74043 -0.71278741 -1.8224861 0.07931482 -0.39519093 -233.74043 0 1724600 -233.74043 -233.74043 -0.84941559 -0.62683759 -0.72281541 -1.1985938 -233.74043 0 1724700 -233.74043 -233.74043 0.052671392 -0.008007987 0.06477018 0.10125198 -233.74043 0 1724800 -233.74043 -233.74043 0.026131723 -0.029948298 0.030881944 0.077461522 -233.74043 0 1724900 -233.74043 -233.74043 0.0045114465 0.011046779 0.02878469 -0.026297129 -233.74043 0 1725000 -233.74043 -233.74043 0.021400535 0.029531066 0.020714646 0.013955894 -233.74043 0 1725100 -233.74043 -233.74043 0.00089105795 -3.5832949e-05 -0.00088137868 0.0035903855 -233.74043 0 1725200 -233.74043 -233.74043 -5.2323624e-07 9.3064407e-07 3.4405818e-06 -5.9409346e-06 -233.74043 0 1725300 -233.74043 -233.74043 4.628703e-08 1.1399017e-07 -6.1145895e-08 8.6016815e-08 -233.74043 0 1725400 -233.74043 -233.74043 1.5413438e-10 -2.7545023e-09 7.6832038e-10 2.448585e-09 -233.74043 0 1725500 -233.74043 -233.74043 -3.098442e-09 -9.7594432e-09 8.6020455e-09 -8.1379283e-09 -233.74043 0 1725600 -233.74043 -233.74043 3.1613754e-10 8.2087652e-10 7.5024439e-10 -6.2270829e-10 -233.74043 0 1725667 -233.74043 -233.74043 2.3726266e-10 -1.6905538e-09 -2.3347854e-09 4.7371272e-09 -233.74043 0 Loop time of 18.8617 on 1 procs for 1367 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.739226649 -233.740432031 -233.740432031 Force two-norm initial, final = 0.532282 1.23895e-11 Force max component initial, final = 0.430893 1.0337e-11 Final line search alpha, max atom move = 1 1.0337e-11 Iterations, force evaluations = 1367 2734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.479 | 16.479 | 16.479 | 0.0 | 87.37 Neigh | 0.58842 | 0.58842 | 0.58842 | 0.0 | 3.12 Comm | 0.5459 | 0.5459 | 0.5459 | 0.0 | 2.89 Output | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.00 Modify | 0.0027337 | 0.0027337 | 0.0027337 | 0.0 | 0.01 Other | | 1.245 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27702 ave 27702 max 27702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27702 Ave neighs/atom = 238.81 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 : 1725667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725667 -233.65795 -233.65795 79.923818 18.680267 -96.951644 318.04283 -233.65795 0 1725700 -233.6606 -233.6606 2.8908663 2.4761611 2.8785139 3.3179238 -233.6606 0 1725800 -233.66079 -233.66079 0.48865199 -1.9508482 0.36949027 3.0473139 -233.66079 0 1725900 -233.6608 -233.6608 -1.6342069 -0.84673906 -1.9206865 -2.1351951 -233.6608 0 1726000 -233.6608 -233.6608 -0.12514845 0.049582791 -0.0065313496 -0.41849679 -233.6608 0 1726100 -233.6608 -233.6608 -0.0064378792 0.042909387 -0.024070148 -0.038152876 -233.6608 0 1726200 -233.6608 -233.6608 0.00099012375 0.00032469451 0.0015998735 0.0010458033 -233.6608 0 1726300 -233.6608 -233.6608 -1.9700921e-05 0.00012083322 -0.00019799235 1.8056363e-05 -233.6608 0 1726400 -233.6608 -233.6608 4.9398026e-08 1.0097821e-07 8.599156e-08 -3.8775693e-08 -233.6608 0 1726462 -233.6608 -233.6608 1.5031123e-08 -1.2295605e-08 2.6399344e-08 3.0989629e-08 -233.6608 0 Loop time of 11.5395 on 1 procs for 795 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.657953091 -233.660800452 -233.660800452 Force two-norm initial, final = 0.74699 9.9785e-11 Force max component initial, final = 0.694163 6.76282e-11 Final line search alpha, max atom move = 1 6.76282e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8159 | 9.8159 | 9.8159 | 0.0 | 85.06 Neigh | 0.73416 | 0.73416 | 0.73416 | 0.0 | 6.36 Comm | 0.31067 | 0.31067 | 0.31067 | 0.0 | 2.69 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.00 Modify | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.01 Other | | 0.6769 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27684 ave 27684 max 27684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27684 Ave neighs/atom = 238.655 Neighbor list builds = 146 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726462 -233.55403 -233.55403 107.31707 -27.795172 -75.673272 425.41966 -233.55403 0 1726500 -233.55851 -233.55851 1.2870429 0.67089064 -0.54816644 3.7384046 -233.55851 0 1726600 -233.55879 -233.55879 0.64520978 -0.53981916 3.8456722 -1.3702237 -233.55879 0 1726700 -233.5588 -233.5588 -0.54937107 -1.1468276 0.19448715 -0.69577275 -233.5588 0 1726800 -233.5588 -233.5588 -0.11619833 0.18741221 -0.17807746 -0.35792972 -233.5588 0 1726900 -233.5588 -233.5588 0.0014252145 0.0025277017 -0.0021209764 0.0038689181 -233.5588 0 1727000 -233.5588 -233.5588 -0.00037782761 0.00095063433 -0.0011669603 -0.00091715686 -233.5588 0 1727072 -233.5588 -233.5588 3.9764093e-06 -1.6304756e-05 1.2970594e-05 1.526339e-05 -233.5588 0 Loop time of 9.00314 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 = -233.554034844 -233.558802235 -233.558802235 Force two-norm initial, final = 0.971472 8.92549e-08 Force max component initial, final = 0.928708 3.5608e-08 Final line search alpha, max atom move = 1 3.5608e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3323 | 7.3323 | 7.3323 | 0.0 | 81.44 Neigh | 0.74861 | 0.74861 | 0.74861 | 0.0 | 8.31 Comm | 0.29227 | 0.29227 | 0.29227 | 0.0 | 3.25 Output | 0.020698 | 0.020698 | 0.020698 | 0.0 | 0.23 Modify | 0.0012286 | 0.0012286 | 0.0012286 | 0.0 | 0.01 Other | | 0.608 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727072 -233.43611 -233.43611 125.22297 -66.465582 -55.658847 497.79333 -233.43611 0 1727100 -233.44165 -233.44165 -5.23844 0.271761 -35.910472 19.923391 -233.44165 0 1727200 -233.44239 -233.44239 3.1907393 4.1080798 1.776639 3.687499 -233.44239 0 1727300 -233.4424 -233.4424 0.23980135 -0.16991092 -0.16724395 1.0565589 -233.4424 0 1727400 -233.4424 -233.4424 -0.084513526 -0.10501365 0.17914574 -0.32767268 -233.4424 0 1727500 -233.4424 -233.4424 0.011202613 0.012730228 0.015637607 0.0052400052 -233.4424 0 1727600 -233.4424 -233.4424 5.8731447e-05 8.0739038e-05 -0.00012551674 0.00022097204 -233.4424 0 1727607 -233.4424 -233.4424 4.0953659e-07 -5.7148829e-06 2.5700385e-06 4.3734542e-06 -233.4424 0 Loop time of 7.87397 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 = -233.436107427 -233.442398747 -233.442398747 Force two-norm initial, final = 1.13343 4.07245e-08 Force max component initial, final = 1.087 1.24855e-08 Final line search alpha, max atom move = 1 1.24855e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2257 | 6.2257 | 6.2257 | 0.0 | 79.07 Neigh | 0.73258 | 0.73258 | 0.73258 | 0.0 | 9.30 Comm | 0.32317 | 0.32317 | 0.32317 | 0.0 | 4.10 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.01 Other | | 0.5912 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 Neighbor list builds = 118 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 : 1727607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727607 -233.31285 -233.31285 129.16049 -102.39987 -42.549851 532.4312 -233.31285 0 1727700 -233.31984 -233.31984 -6.3853052 -9.019777 -13.051702 2.9155632 -233.31984 0 1727800 -233.31988 -233.31988 -0.2450897 0.14111997 -0.4324015 -0.44398757 -233.31988 0 1727900 -233.31988 -233.31988 -0.37610819 -1.0847521 -1.0329239 0.98935141 -233.31988 0 1728000 -233.31988 -233.31988 -0.040639593 -0.16638856 0.26167651 -0.21720673 -233.31988 0 1728100 -233.31988 -233.31988 -0.0035204218 -0.024484894 0.031744285 -0.017820656 -233.31988 0 1728200 -233.31988 -233.31988 -3.3161484e-05 -4.5946926e-05 0.00025013187 -0.00030366939 -233.31988 0 1728300 -233.31988 -233.31988 -8.7961078e-07 -1.9569015e-06 3.4144788e-06 -4.0964097e-06 -233.31988 0 1728400 -233.31988 -233.31988 4.2982224e-09 2.0699224e-09 -7.651659e-09 1.8476404e-08 -233.31988 0 1728418 -233.31988 -233.31988 7.5910392e-09 1.7344494e-09 9.1735247e-09 1.1865143e-08 -233.31988 0 Loop time of 11.6609 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 = -233.312847531 -233.319878914 -233.319878914 Force two-norm initial, final = 1.21948 3.7673e-11 Force max component initial, final = 1.16302 2.59131e-11 Final line search alpha, max atom move = 1 2.59131e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.171 | 10.171 | 10.171 | 0.0 | 87.22 Neigh | 0.73193 | 0.73193 | 0.73193 | 0.0 | 6.28 Comm | 0.13514 | 0.13514 | 0.13514 | 0.0 | 1.16 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.02205 | 0.02205 | 0.02205 | 0.0 | 0.19 Other | | 0.6008 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 Neighbor list builds = 134 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 : 1728418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728418 -233.19143 -233.19143 126.90706 -125.37228 -30.58315 536.67659 -233.19143 0 1728500 -233.19832 -233.19832 -1.0565503 -0.88096107 -1.2159795 -1.0727103 -233.19832 0 1728600 -233.19839 -233.19839 0.84030303 6.1007123 1.5690411 -5.1488444 -233.19839 0 1728700 -233.1984 -233.1984 0.95568815 -1.753995 1.1096946 3.5113649 -233.1984 0 1728800 -233.1984 -233.1984 0.6039597 0.47460163 0.61398773 0.72328973 -233.1984 0 1728900 -233.1984 -233.1984 0.25784245 0.4158348 0.21853932 0.13915322 -233.1984 0 1729000 -233.1984 -233.1984 0.54936147 0.74171906 0.59675057 0.30961478 -233.1984 0 1729100 -233.1984 -233.1984 0.13625239 0.13518682 0.23540838 0.038161972 -233.1984 0 1729200 -233.1984 -233.1984 0.0023373005 -0.0026394024 -0.0098205939 0.019471898 -233.1984 0 1729300 -233.1984 -233.1984 0.0026093891 0.0039854924 0.00079210063 0.0030505744 -233.1984 0 1729400 -233.1984 -233.1984 0.00037475789 0.00036618177 0.00029760187 0.00046049004 -233.1984 0 1729500 -233.1984 -233.1984 2.4005608e-07 8.8609308e-07 5.9078925e-07 -7.5671408e-07 -233.1984 0 1729593 -233.1984 -233.1984 2.0680337e-09 5.3401094e-09 2.1561471e-09 -1.2921554e-09 -233.1984 0 Loop time of 16.6726 on 1 procs for 1175 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.191428801 -233.198404816 -233.198404816 Force two-norm initial, final = 1.23709 2.09848e-11 Force max component initial, final = 1.17271 1.16756e-11 Final line search alpha, max atom move = 1 1.16756e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.452 | 14.452 | 14.452 | 0.0 | 86.68 Neigh | 0.81181 | 0.81181 | 0.81181 | 0.0 | 4.87 Comm | 0.42667 | 0.42667 | 0.42667 | 0.0 | 2.56 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.018678 | 0.018678 | 0.018678 | 0.0 | 0.11 Other | | 0.9632 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 166 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729593 -233.07734 -233.07734 127.56611 -124.5482 -17.700649 524.94719 -233.07734 0 1729600 -233.08163 -233.08163 -16.15162 -36.718541 -4.8027119 -6.9336058 -233.08163 0 1729700 -233.0837 -233.0837 0.86785988 2.6331858 -0.075569184 0.045962975 -233.0837 0 1729800 -233.08373 -233.08373 -0.47715636 -0.62308862 -2.0049024 1.1965219 -233.08373 0 1729900 -233.08373 -233.08373 -0.036628641 -0.44526019 0.32611095 0.0092633128 -233.08373 0 1730000 -233.08373 -233.08373 -0.098035916 -0.050291007 0.073917258 -0.317734 -233.08373 0 1730100 -233.08373 -233.08373 0.10957043 0.31597747 0.16890727 -0.15617345 -233.08373 0 1730200 -233.08373 -233.08373 0.0014118542 0.003544428 -0.0076575624 0.0083486971 -233.08373 0 1730300 -233.08373 -233.08373 -2.3582666e-05 2.5925415e-05 -6.9417106e-07 -9.5979241e-05 -233.08373 0 1730400 -233.08373 -233.08373 5.5674595e-09 2.9924942e-08 -2.697561e-08 1.3753047e-08 -233.08373 0 1730431 -233.08373 -233.08373 -1.9776819e-08 8.0838163e-09 9.9713155e-09 -7.7385587e-08 -233.08373 0 Loop time of 11.9632 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.077344182 -233.083733242 -233.083733242 Force two-norm initial, final = 1.20878 1.72184e-10 Force max component initial, final = 1.14749 1.69138e-10 Final line search alpha, max atom move = 1 1.69138e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.314 | 10.314 | 10.314 | 0.0 | 86.22 Neigh | 0.64861 | 0.64861 | 0.64861 | 0.0 | 5.42 Comm | 0.25406 | 0.25406 | 0.25406 | 0.0 | 2.12 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.00 Modify | 0.0016737 | 0.0016737 | 0.0016737 | 0.0 | 0.01 Other | | 0.7442 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 121 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730431 -232.97461 -232.97461 118.08724 -121.00519 -8.576374 483.84327 -232.97461 0 1730500 -232.97981 -232.97981 0.0043298948 -0.72193269 -0.75047228 1.4853947 -232.97981 0 1730600 -232.97994 -232.97994 0.71422852 1.2038229 0.26387496 0.67498772 -232.97994 0 1730700 -232.97994 -232.97994 -0.088717641 -0.039490065 -0.1325738 -0.094089061 -232.97994 0 1730800 -232.97994 -232.97994 0.017307974 0.017668567 0.02576981 0.0084855456 -232.97994 0 1730900 -232.97994 -232.97994 -0.0001605607 -3.6158909e-05 -1.582787e-05 -0.00042969531 -232.97994 0 1731000 -232.97994 -232.97994 -8.0714415e-07 -3.9543042e-06 -5.5990393e-06 7.1319111e-06 -232.97994 0 1731100 -232.97994 -232.97994 -1.2178561e-06 -1.2361052e-06 -1.0132423e-06 -1.4042209e-06 -232.97994 0 1731200 -232.97994 -232.97994 -1.2034771e-07 -1.1028343e-07 -1.109453e-07 -1.3981441e-07 -232.97994 0 1731262 -232.97994 -232.97994 -8.2070642e-10 -1.2562636e-10 -1.393438e-09 -9.4305494e-10 -232.97994 0 Loop time of 11.7607 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.974607377 -232.979938886 -232.979938886 Force two-norm initial, final = 1.11656 5.57067e-12 Force max component initial, final = 1.05804 3.04793e-12 Final line search alpha, max atom move = 1 3.04793e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.237 | 10.237 | 10.237 | 0.0 | 87.05 Neigh | 0.56679 | 0.56679 | 0.56679 | 0.0 | 4.82 Comm | 0.11399 | 0.11399 | 0.11399 | 0.0 | 0.97 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.0017233 | 0.0017233 | 0.0017233 | 0.0 | 0.01 Other | | 0.8408 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27630 ave 27630 max 27630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27630 Ave neighs/atom = 238.19 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731262 -232.88568 -232.88568 101.70597 -109.76892 -4.9836895 419.8705 -232.88568 0 1731300 -232.88947 -232.88947 23.377663 -18.594996 32.24321 56.484775 -232.88947 0 1731400 -232.8897 -232.8897 -4.3715535 -4.6959049 -7.5416576 -0.877098 -232.8897 0 1731500 -232.88971 -232.88971 0.48827999 0.018299676 0.31181285 1.1347275 -232.88971 0 1731600 -232.88971 -232.88971 0.03842686 -0.035662906 0.15696492 -0.0060214287 -232.88971 0 1731700 -232.88971 -232.88971 -0.0027650016 -0.0033464652 -0.0027751304 -0.0021734092 -232.88971 0 1731800 -232.88971 -232.88971 -3.0267372e-05 -6.2392389e-05 -1.1954537e-05 -1.6455189e-05 -232.88971 0 1731851 -232.88971 -232.88971 5.4873167e-07 -1.1689138e-06 -4.2574044e-06 7.0725132e-06 -232.88971 0 Loop time of 8.4326 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.88567741 -232.889710849 -232.889710849 Force two-norm initial, final = 0.971777 1.98369e-08 Force max component initial, final = 0.918472 1.54701e-08 Final line search alpha, max atom move = 1 1.54701e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2095 | 7.2095 | 7.2095 | 0.0 | 85.50 Neigh | 0.43732 | 0.43732 | 0.43732 | 0.0 | 5.19 Comm | 0.23038 | 0.23038 | 0.23038 | 0.0 | 2.73 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.01 Other | | 0.5539 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27708 ave 27708 max 27708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27708 Ave neighs/atom = 238.862 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731851 -232.81192 -232.81192 84.940358 -95.66742 -2.0660756 352.55457 -232.81192 0 1731900 -232.81464 -232.81464 15.675252 12.483176 22.608451 11.934128 -232.81464 0 1732000 -232.81473 -232.81473 0.71423932 5.1645699 -3.3764179 0.35456591 -232.81473 0 1732100 -232.81474 -232.81474 0.1054754 0.089563612 0.017075714 0.20978686 -232.81474 0 1732200 -232.81474 -232.81474 0.082432573 0.13028027 0.016405425 0.10061202 -232.81474 0 1732300 -232.81474 -232.81474 -0.01083756 -0.0022341995 -0.0046026919 -0.025675788 -232.81474 0 1732400 -232.81474 -232.81474 -0.010601585 -0.018813851 -0.016210262 0.0032193587 -232.81474 0 1732500 -232.81474 -232.81474 -0.01152309 -0.0028040461 -0.0035135812 -0.028251643 -232.81474 0 1732600 -232.81474 -232.81474 0.0028750554 0.010644516 -0.005062121 0.0030427716 -232.81474 0 1732700 -232.81474 -232.81474 1.7325564e-05 1.4899308e-05 1.8549453e-05 1.8527932e-05 -232.81474 0 1732800 -232.81474 -232.81474 1.2148665e-07 1.5099007e-07 -4.2302479e-07 6.3649466e-07 -232.81474 0 1732900 -232.81474 -232.81474 -3.4554537e-09 -2.5169252e-09 -1.4531464e-08 6.6820282e-09 -232.81474 0 1732973 -232.81474 -232.81474 -2.6436571e-10 3.6335973e-11 -4.8256974e-10 -3.4686336e-10 -232.81474 0 Loop time of 15.7303 on 1 procs for 1122 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.811917218 -232.814740327 -232.814740327 Force two-norm initial, final = 0.817674 1.72058e-12 Force max component initial, final = 0.77146 1.05618e-12 Final line search alpha, max atom move = 1 1.05618e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.722 | 13.722 | 13.722 | 0.0 | 87.23 Neigh | 0.6201 | 0.6201 | 0.6201 | 0.0 | 3.94 Comm | 0.32674 | 0.32674 | 0.32674 | 0.0 | 2.08 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.043034 | 0.043034 | 0.043034 | 0.0 | 0.27 Other | | 1.018 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27687 ave 27687 max 27687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27687 Ave neighs/atom = 238.681 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732973 -232.75447 -232.75447 69.973378 -77.92163 1.4571424 286.38462 -232.75447 0 1733000 -232.75607 -232.75607 -4.6589271 -3.1713278 -2.3432088 -8.4622445 -232.75607 0 1733100 -232.75625 -232.75625 -1.3037474 -4.271293 2.283689 -1.9236383 -232.75625 0 1733200 -232.75626 -232.75626 0.95675768 1.6114954 0.17949925 1.0792784 -232.75626 0 1733300 -232.75626 -232.75626 -0.36949982 -0.94497736 0.50054204 -0.66406415 -232.75626 0 1733400 -232.75626 -232.75626 -0.0053682758 -0.18715485 0.18008599 -0.0090359598 -232.75626 0 1733500 -232.75626 -232.75626 0.02548621 -0.029093604 0.051309224 0.054243011 -232.75626 0 1733600 -232.75626 -232.75626 -0.037454715 -0.011394389 -0.094143201 -0.0068265536 -232.75626 0 1733700 -232.75626 -232.75626 0.0048496839 0.040359858 -0.033891742 0.0080809364 -232.75626 0 1733800 -232.75626 -232.75626 -0.0042817882 -0.0090821593 -0.001230711 -0.0025324944 -232.75626 0 1733900 -232.75626 -232.75626 0.00027863803 0.00015495547 0.00045350109 0.00022745752 -232.75626 0 1733953 -232.75626 -232.75626 -7.2002518e-07 7.6223736e-06 2.0664035e-05 -3.0446484e-05 -232.75626 0 Loop time of 13.852 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.754468428 -232.756258227 -232.756258227 Force two-norm initial, final = 0.66345 8.24804e-08 Force max component initial, final = 0.626836 6.66387e-08 Final line search alpha, max atom move = 1 6.66387e-08 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.954 | 11.954 | 11.954 | 0.0 | 86.30 Neigh | 0.60598 | 0.60598 | 0.60598 | 0.0 | 4.37 Comm | 0.47457 | 0.47457 | 0.47457 | 0.0 | 3.43 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.022472 | 0.022472 | 0.022472 | 0.0 | 0.16 Other | | 0.7949 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27674 ave 27674 max 27674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27674 Ave neighs/atom = 238.569 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733953 -232.71394 -232.71394 44.699125 -60.267735 -0.064453804 194.42956 -232.71394 0 1734000 -232.71478 -232.71478 1.5801921 -1.3287926 4.6944118 1.3749571 -232.71478 0 1734100 -232.71481 -232.71481 -0.42882499 -1.4982302 -0.96691025 1.1786654 -232.71481 0 1734200 -232.71481 -232.71481 -0.17553801 -0.78810811 0.85305007 -0.591556 -232.71481 0 1734300 -232.71482 -232.71482 -0.15388197 -0.44419169 0.38586061 -0.40331484 -232.71482 0 1734400 -232.71482 -232.71482 -0.10063358 0.17710959 -0.070139398 -0.40887093 -232.71482 0 1734500 -232.71482 -232.71482 0.09853355 -0.012760067 -0.026049519 0.33441024 -232.71482 0 1734600 -232.71482 -232.71482 -0.0053349374 -0.0082414841 0.060513917 -0.068277245 -232.71482 0 1734700 -232.71482 -232.71482 0.00013675363 0.00049115822 0.00018891485 -0.00026981219 -232.71482 0 1734800 -232.71482 -232.71482 4.7129125e-07 2.8587332e-06 8.0249465e-06 -9.4698059e-06 -232.71482 0 1734900 -232.71482 -232.71482 4.2991979e-07 4.7424523e-07 2.8090168e-07 5.3461245e-07 -232.71482 0 1734939 -232.71482 -232.71482 -7.5486523e-09 -1.7025e-08 3.2776114e-09 -8.8985684e-09 -232.71482 0 Loop time of 13.377 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.713938056 -232.714815651 -232.714815651 Force two-norm initial, final = 0.455579 4.36276e-11 Force max component initial, final = 0.425664 3.72809e-11 Final line search alpha, max atom move = 1 3.72809e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.81 | 11.81 | 11.81 | 0.0 | 88.29 Neigh | 0.18596 | 0.18596 | 0.18596 | 0.0 | 1.39 Comm | 0.35009 | 0.35009 | 0.35009 | 0.0 | 2.62 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.018388 | 0.018388 | 0.018388 | 0.0 | 0.14 Other | | 1.012 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27644 ave 27644 max 27644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27644 Ave neighs/atom = 238.31 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 : 1734939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734939 -232.69035 -232.69035 27.843309 -33.004506 -0.42003855 116.95447 -232.69035 0 1735000 -232.69065 -232.69065 4.7674596 9.6584281 5.9489753 -1.3050248 -232.69065 0 1735100 -232.69066 -232.69066 -0.75648849 -1.3465405 0.16322264 -1.0861476 -232.69066 0 1735200 -232.69066 -232.69066 0.28970519 1.2407825 -0.036848917 -0.33481802 -232.69066 0 1735300 -232.69066 -232.69066 0.019083731 0.016215897 0.078539665 -0.03750437 -232.69066 0 1735400 -232.69066 -232.69066 0.087655864 0.13497979 0.081949205 0.046038595 -232.69066 0 1735500 -232.69066 -232.69066 0.0094674782 -0.011817641 0.0062064237 0.034013652 -232.69066 0 1735550 -232.69066 -232.69066 0.0016636016 0.0019994196 0.000849909 0.0021414762 -232.69066 0 Loop time of 8.39079 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.690348982 -232.69066231 -232.69066231 Force two-norm initial, final = 0.27192 9.36365e-06 Force max component initial, final = 0.256087 4.68897e-06 Final line search alpha, max atom move = 1 4.68897e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3437 | 7.3437 | 7.3437 | 0.0 | 87.52 Neigh | 0.23601 | 0.23601 | 0.23601 | 0.0 | 2.81 Comm | 0.17917 | 0.17917 | 0.17917 | 0.0 | 2.14 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.01 Other | | 0.6304 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 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 : 1735550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735550 -232.6839 -232.6839 9.2231598 -6.5083559 1.0274884 33.150347 -232.6839 0 1735600 -232.68394 -232.68394 0.49378122 0.84021147 0.084430989 0.55670121 -232.68394 0 1735700 -232.68394 -232.68394 -0.13245787 -0.41427775 0.22952399 -0.21261985 -232.68394 0 1735800 -232.68394 -232.68394 0.065887637 -0.025812522 0.19392145 0.029553989 -232.68394 0 1735900 -232.68394 -232.68394 0.01949889 0.056755341 0.0068652643 -0.0051239345 -232.68394 0 1736000 -232.68394 -232.68394 -0.008337982 0.045727431 0.11007951 -0.18082089 -232.68394 0 1736100 -232.68394 -232.68394 -0.00094191887 0.010200575 -3.8082769e-05 -0.012988249 -232.68394 0 1736200 -232.68394 -232.68394 -3.859424e-05 0.00016181376 -0.0010718426 0.00079424609 -232.68394 0 1736282 -232.68394 -232.68394 -1.9916131e-07 4.4889373e-05 -1.0679301e-05 -3.4807555e-05 -232.68394 0 Loop time of 9.82685 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.683903826 -232.683938852 -232.683938852 Force two-norm initial, final = 0.0763479 1.28612e-07 Force max component initial, final = 0.0725937 9.83037e-08 Final line search alpha, max atom move = 1 9.83037e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9498 | 8.9498 | 8.9498 | 0.0 | 91.08 Neigh | 0.0921 | 0.0921 | 0.0921 | 0.0 | 0.94 Comm | 0.15484 | 0.15484 | 0.15484 | 0.0 | 1.58 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 0.01 Other | | 0.6283 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27660 ave 27660 max 27660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27660 Ave neighs/atom = 238.448 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 : 1736282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736282 -232.69468 -232.69468 -10.164671 18.321722 -0.79603141 -48.019704 -232.69468 0 1736300 -232.69473 -232.69473 -1.2560325 0.998884 -3.6719025 -1.0950791 -232.69473 0 1736400 -232.69474 -232.69474 0.52985913 0.66460311 0.5363706 0.38860368 -232.69474 0 1736500 -232.69474 -232.69474 0.44433458 0.59990565 0.15606546 0.57703263 -232.69474 0 1736600 -232.69474 -232.69474 -0.035256857 -0.044310431 -0.4158848 0.35442466 -232.69474 0 1736700 -232.69474 -232.69474 0.021316716 -0.020824404 0.060074529 0.024700023 -232.69474 0 1736800 -232.69474 -232.69474 0.0033550264 -0.015604788 0.061690855 -0.036020988 -232.69474 0 1736900 -232.69474 -232.69474 0.002390387 -0.0007853404 -0.00029873451 0.0082552358 -232.69474 0 1737000 -232.69474 -232.69474 -8.318801e-07 2.250773e-05 -3.8431967e-05 1.3428596e-05 -232.69474 0 1737100 -232.69474 -232.69474 4.5083569e-08 5.7370475e-08 4.3618406e-08 3.4261825e-08 -232.69474 0 1737200 -232.69474 -232.69474 -3.3689878e-09 4.4927953e-09 2.3620548e-08 -3.8220307e-08 -232.69474 0 1737211 -232.69474 -232.69474 1.6062048e-09 1.0213346e-09 2.403025e-09 1.3942549e-09 -232.69474 0 Loop time of 12.4624 on 1 procs for 929 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 = -232.694676526 -232.694744804 -232.694744804 Force two-norm initial, final = 0.115548 7.86039e-12 Force max component initial, final = 0.105158 5.26225e-12 Final line search alpha, max atom move = 1 5.26225e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.338 | 11.338 | 11.338 | 0.0 | 90.98 Neigh | 0.055673 | 0.055673 | 0.055673 | 0.0 | 0.45 Comm | 0.16957 | 0.16957 | 0.16957 | 0.0 | 1.36 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.0019128 | 0.0019128 | 0.0019128 | 0.0 | 0.02 Other | | 0.8968 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27649 ave 27649 max 27649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27649 Ave neighs/atom = 238.353 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 : 1737211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737211 -232.72257 -232.72257 -29.916419 37.827229 1.2135747 -128.79006 -232.72257 0 1737300 -232.72296 -232.72296 -0.30869492 -2.1225512 0.48388769 0.71257873 -232.72296 0 1737400 -232.72297 -232.72297 0.23363327 -0.17527021 -0.048744873 0.92491489 -232.72297 0 1737500 -232.72297 -232.72297 0.25240265 0.10072175 0.6058008 0.05068538 -232.72297 0 1737600 -232.72297 -232.72297 -0.34425391 -0.2910703 -1.1544506 0.41275916 -232.72297 0 1737700 -232.72297 -232.72297 -0.065223158 0.2343375 -0.22506382 -0.20494316 -232.72297 0 1737800 -232.72297 -232.72297 -0.085397969 -0.017149643 -0.14883006 -0.090214203 -232.72297 0 1737802 -232.72297 -232.72297 -0.0069682552 -0.018784839 0.018017399 -0.020137326 -232.72297 0 Loop time of 8.14114 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.722566088 -232.722968684 -232.722968684 Force two-norm initial, final = 0.30059 0.000115423 Force max component initial, final = 0.282027 4.40978e-05 Final line search alpha, max atom move = 1 4.40978e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1523 | 7.1523 | 7.1523 | 0.0 | 87.85 Neigh | 0.25154 | 0.25154 | 0.25154 | 0.0 | 3.09 Comm | 0.12918 | 0.12918 | 0.12918 | 0.0 | 1.59 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.021617 | 0.021617 | 0.021617 | 0.0 | 0.27 Other | | 0.5862 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 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 : 1737802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737802 -232.76736 -232.76736 -49.820649 60.796383 0.4555158 -210.71384 -232.76736 0 1737900 -232.76839 -232.76839 -0.064245903 2.7541115 -2.4098246 -0.53702467 -232.76839 0 1738000 -232.7684 -232.7684 0.15810902 1.6090726 0.070837661 -1.2055832 -232.7684 0 1738100 -232.7684 -232.7684 0.082172127 0.33978437 -0.4051282 0.31186022 -232.7684 0 1738200 -232.7684 -232.7684 0.032240814 0.073024332 0.21687025 -0.19317214 -232.7684 0 1738300 -232.7684 -232.7684 0.0028245011 0.002077416 0.0059887077 0.0004073797 -232.7684 0 1738383 -232.7684 -232.7684 -0.00012253866 -3.5536996e-05 -0.00021870658 -0.0001133724 -232.7684 0 Loop time of 8.15522 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.767359833 -232.768398436 -232.768398436 Force two-norm initial, final = 0.490408 8.32871e-07 Force max component initial, final = 0.461377 4.78815e-07 Final line search alpha, max atom move = 1 4.78815e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1092 | 7.1092 | 7.1092 | 0.0 | 87.17 Neigh | 0.40217 | 0.40217 | 0.40217 | 0.0 | 4.93 Comm | 0.19597 | 0.19597 | 0.19597 | 0.0 | 2.40 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.021569 | 0.021569 | 0.021569 | 0.0 | 0.26 Other | | 0.4261 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27680 ave 27680 max 27680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27680 Ave neighs/atom = 238.621 Neighbor list builds = 75 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738383 -232.82882 -232.82882 -68.92933 75.871559 0.14711989 -282.80667 -232.82882 0 1738400 -232.83041 -232.83041 -13.617952 -10.485902 -28.878981 -1.488972 -232.83041 0 1738500 -232.8307 -232.8307 0.087794684 3.2671128 -3.1300004 0.12627157 -232.8307 0 1738600 -232.83073 -232.83073 0.50271693 0.78635739 -0.79457633 1.5163697 -232.83073 0 1738700 -232.83073 -232.83073 -0.75078102 -0.70933893 -1.6366422 0.093638058 -232.83073 0 1738800 -232.83073 -232.83073 0.071700357 0.26183459 -0.24991548 0.20318197 -232.83073 0 1738900 -232.83073 -232.83073 -0.20747272 -0.13267895 -0.19560744 -0.29413177 -232.83073 0 1739000 -232.83073 -232.83073 0.075121352 0.09894605 0.059935347 0.066482659 -232.83073 0 1739100 -232.83073 -232.83073 0.06706599 -0.14053297 0.29582165 0.045909287 -232.83073 0 1739200 -232.83073 -232.83073 -0.00025312734 0.0017683257 0.0029920999 -0.0055198076 -232.83073 0 1739300 -232.83073 -232.83073 -3.1801172e-06 9.5894257e-05 -0.00013663863 3.1204026e-05 -232.83073 0 1739400 -232.83073 -232.83073 1.4711113e-05 2.6459711e-05 1.6024045e-05 1.6495823e-06 -232.83073 0 1739500 -232.83073 -232.83073 1.8362963e-09 -2.1045544e-08 1.6116075e-08 1.0438358e-08 -232.83073 0 1739600 -232.83073 -232.83073 -9.3752825e-10 1.6306935e-08 -6.1934203e-09 -1.29261e-08 -232.83073 0 1739650 -232.83073 -232.83073 3.3226636e-09 2.8119265e-09 3.2427882e-09 3.9132761e-09 -232.83073 0 Loop time of 17.6453 on 1 procs for 1267 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.828818508 -232.830729258 -232.830729258 Force two-norm initial, final = 0.655062 1.28689e-11 Force max component initial, final = 0.619126 8.56736e-12 Final line search alpha, max atom move = 1 8.56736e-12 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.338 | 15.338 | 15.338 | 0.0 | 86.93 Neigh | 0.75244 | 0.75244 | 0.75244 | 0.0 | 4.26 Comm | 0.55265 | 0.55265 | 0.55265 | 0.0 | 3.13 Output | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.00 Modify | 0.0025129 | 0.0025129 | 0.0025129 | 0.0 | 0.01 Other | | 0.9988 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27698 ave 27698 max 27698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27698 Ave neighs/atom = 238.776 Neighbor list builds = 144 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739650 -232.90644 -232.90644 -87.871068 90.691794 -1.0994191 -353.20558 -232.90644 0 1739700 -232.9093 -232.9093 1.532707 17.872803 -17.335444 4.060762 -232.9093 0 1739800 -232.90944 -232.90944 -1.2343113 -1.9148347 -0.90330512 -0.88479415 -232.90944 0 1739900 -232.90944 -232.90944 0.31017137 0.038542634 0.43403882 0.45793265 -232.90944 0 1740000 -232.90944 -232.90944 0.0013679933 0.0036660607 -0.0027559716 0.0031938907 -232.90944 0 1740100 -232.90944 -232.90944 1.9085999e-05 5.7845569e-05 -9.0701369e-05 9.0113796e-05 -232.90944 0 1740200 -232.90944 -232.90944 2.5926009e-07 -4.8295949e-06 -3.0381287e-06 8.6455039e-06 -232.90944 0 1740300 -232.90944 -232.90944 1.5446599e-08 1.1143538e-08 4.4269073e-08 -9.0728124e-09 -232.90944 0 1740400 -232.90944 -232.90944 3.0028495e-09 1.2985233e-08 -2.5237389e-09 -1.4529454e-09 -232.90944 0 1740452 -232.90944 -232.90944 -1.704195e-10 1.4623857e-09 1.790336e-09 -3.7639802e-09 -232.90944 0 Loop time of 11.2399 on 1 procs for 802 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.906441763 -232.909443877 -232.909443877 Force two-norm initial, final = 0.815637 1.31665e-11 Force max component initial, final = 0.773064 8.23869e-12 Final line search alpha, max atom move = 1 8.23869e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6365 | 9.6365 | 9.6365 | 0.0 | 85.73 Neigh | 0.51757 | 0.51757 | 0.51757 | 0.0 | 4.60 Comm | 0.36089 | 0.36089 | 0.36089 | 0.0 | 3.21 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.0016112 | 0.0016112 | 0.0016112 | 0.0 | 0.01 Other | | 0.723 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27624 ave 27624 max 27624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27624 Ave neighs/atom = 238.138 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740452 -232.999 -232.999 -101.33894 100.17784 1.9630677 -406.15772 -232.999 0 1740500 -233.00286 -233.00286 6.6968845 -4.2667968 0.90619115 23.451259 -233.00286 0 1740600 -233.00314 -233.00314 -2.4245546 -3.8059021 -3.5570514 0.089289799 -233.00314 0 1740700 -233.00315 -233.00315 -0.19173243 1.7070347 -1.0631747 -1.2190573 -233.00315 0 1740800 -233.00315 -233.00315 0.3529256 0.87761568 -0.056888942 0.23805007 -233.00315 0 1740900 -233.00315 -233.00315 -0.13034194 -0.28527996 -0.018524769 -0.087221097 -233.00315 0 1741000 -233.00315 -233.00315 -0.12826383 -0.39143688 -0.055661436 0.062306819 -233.00315 0 1741100 -233.00315 -233.00315 -0.10166772 -0.061295417 -0.25566423 0.011956491 -233.00315 0 1741200 -233.00315 -233.00315 0.032859802 0.068964799 0.2018485 -0.17223389 -233.00315 0 1741264 -233.00315 -233.00315 0.009815324 0.010201044 0.011713446 0.0075314813 -233.00315 0 Loop time of 11.5239 on 1 procs for 812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.999003926 -233.003153492 -233.003153492 Force two-norm initial, final = 0.93644 3.99285e-05 Force max component initial, final = 0.888702 2.56231e-05 Final line search alpha, max atom move = 1 2.56231e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6727 | 9.6727 | 9.6727 | 0.0 | 83.94 Neigh | 0.7128 | 0.7128 | 0.7128 | 0.0 | 6.19 Comm | 0.35882 | 0.35882 | 0.35882 | 0.0 | 3.11 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0016446 | 0.0016446 | 0.0016446 | 0.0 | 0.01 Other | | 0.7777 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27628 ave 27628 max 27628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27628 Ave neighs/atom = 238.172 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 : 1741264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741264 -233.10468 -233.10468 -104.6876 114.85024 12.42967 -441.34273 -233.10468 0 1741300 -233.10947 -233.10947 -4.7900953 -9.5496113 3.4456818 -8.2663564 -233.10947 0 1741400 -233.10981 -233.10981 1.1913054 1.3719537 -0.69794897 2.8999115 -233.10981 0 1741500 -233.10982 -233.10982 0.41231978 0.17731514 0.090613141 0.96903105 -233.10982 0 1741600 -233.10982 -233.10982 -0.056297738 -0.45664665 0.67609565 -0.38834222 -233.10982 0 1741700 -233.10982 -233.10982 -0.010035339 -0.026102015 -0.019801235 0.015797232 -233.10982 0 1741800 -233.10982 -233.10982 -0.043743736 0.014662869 -0.045394476 -0.1004996 -233.10982 0 1741900 -233.10982 -233.10982 0.0029627175 0.001390062 -0.0036209949 0.011119085 -233.10982 0 1742000 -233.10982 -233.10982 -0.0042698438 0.0089967366 -0.010728794 -0.011077474 -233.10982 0 1742100 -233.10982 -233.10982 -0.00019898682 -0.00027711776 -0.00020294633 -0.00011689636 -233.10982 0 1742200 -233.10982 -233.10982 -1.5772677e-08 7.9954933e-08 -1.718212e-08 -1.1009084e-07 -233.10982 0 1742300 -233.10982 -233.10982 8.6905815e-10 -2.3367345e-09 -6.0180356e-10 5.5457125e-09 -233.10982 0 1742400 -233.10982 -233.10982 1.3219234e-08 7.7546766e-09 1.1059089e-08 2.0843936e-08 -233.10982 0 1742431 -233.10982 -233.10982 4.4876422e-10 8.6229337e-10 3.9420468e-10 8.9794603e-11 -233.10982 0 Loop time of 16.1399 on 1 procs for 1167 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.10468062 -233.109820716 -233.109820716 Force two-norm initial, final = 1.02208 3.01282e-12 Force max component initial, final = 0.965365 1.88513e-12 Final line search alpha, max atom move = 1 1.88513e-12 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.136 | 14.136 | 14.136 | 0.0 | 87.58 Neigh | 0.48984 | 0.48984 | 0.48984 | 0.0 | 3.03 Comm | 0.4427 | 0.4427 | 0.4427 | 0.0 | 2.74 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.0023618 | 0.0023618 | 0.0023618 | 0.0 | 0.01 Other | | 1.069 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27663 ave 27663 max 27663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27663 Ave neighs/atom = 238.474 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742431 -233.22023 -233.22023 -113.82361 114.05528 19.363789 -474.8899 -233.22023 0 1742500 -233.22617 -233.22617 11.031856 22.304235 0.15531118 10.636021 -233.22617 0 1742600 -233.2263 -233.2263 -1.4059925 1.2894722 -7.8275118 2.320062 -233.2263 0 1742700 -233.22631 -233.22631 -0.19008222 -0.35835881 0.29079273 -0.50268058 -233.22631 0 1742800 -233.22631 -233.22631 -0.020799653 -0.039766 -0.056055814 0.033422853 -233.22631 0 1742900 -233.22631 -233.22631 0.0005542499 0.005689983 -0.006438848 0.0024116147 -233.22631 0 1743000 -233.22631 -233.22631 -0.00010790321 -6.4764968e-05 -0.00025472314 -4.2215319e-06 -233.22631 0 1743100 -233.22631 -233.22631 3.3786358e-09 1.1166241e-06 6.2602451e-07 -1.7325127e-06 -233.22631 0 1743189 -233.22631 -233.22631 8.2445765e-08 -1.7270393e-07 4.0666605e-07 1.3375172e-08 -233.22631 0 Loop time of 10.9126 on 1 procs for 758 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.220234749 -233.226309029 -233.226309029 Force two-norm initial, final = 1.09514 1.48735e-09 Force max component initial, final = 1.03838 8.88941e-10 Final line search alpha, max atom move = 1 8.88941e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2561 | 9.2561 | 9.2561 | 0.0 | 84.82 Neigh | 0.77703 | 0.77703 | 0.77703 | 0.0 | 7.12 Comm | 0.19024 | 0.19024 | 0.19024 | 0.0 | 1.74 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0015664 | 0.0015664 | 0.0015664 | 0.0 | 0.01 Other | | 0.6874 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27655 ave 27655 max 27655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27655 Ave neighs/atom = 238.405 Neighbor list builds = 140 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743189 -233.34171 -233.34171 -116.90883 107.28433 30.894965 -488.90577 -233.34171 0 1743200 -233.34696 -233.34696 -37.678066 -5.8754563 -78.045247 -29.113495 -233.34696 0 1743300 -233.34826 -233.34826 -40.796859 -24.311268 -48.081338 -49.997972 -233.34826 0 1743400 -233.34828 -233.34828 0.47537171 0.96194507 0.23086386 0.23330621 -233.34828 0 1743500 -233.34828 -233.34828 0.25440396 0.17667698 0.12041703 0.46611787 -233.34828 0 1743600 -233.34828 -233.34828 -0.014330821 -0.023378918 -0.021545716 0.0019321708 -233.34828 0 1743700 -233.34828 -233.34828 -0.00058787686 -0.0023080622 -0.0013008986 0.0018453303 -233.34828 0 1743800 -233.34828 -233.34828 -3.0509201e-05 7.1486709e-05 -0.00017128508 8.2707696e-06 -233.34828 0 1743900 -233.34828 -233.34828 -6.7419692e-06 -8.9766049e-06 -4.5226726e-06 -6.7266302e-06 -233.34828 0 1744000 -233.34828 -233.34828 4.8915324e-09 -1.7227436e-10 7.0162159e-09 7.8306557e-09 -233.34828 0 1744079 -233.34828 -233.34828 1.1057685e-08 7.7374157e-09 1.1619581e-08 1.3816058e-08 -233.34828 0 Loop time of 12.3724 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.341708446 -233.348281615 -233.348281615 Force two-norm initial, final = 1.12385 4.50415e-11 Force max component initial, final = 1.06863 3.02034e-11 Final line search alpha, max atom move = 1 3.02034e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.824 | 10.824 | 10.824 | 0.0 | 87.49 Neigh | 0.50533 | 0.50533 | 0.50533 | 0.0 | 4.08 Comm | 0.32856 | 0.32856 | 0.32856 | 0.0 | 2.66 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0018184 | 0.0018184 | 0.0018184 | 0.0 | 0.01 Other | | 0.7118 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 Neighbor list builds = 93 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 : 1744079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744079 -233.46335 -233.46335 -118.69466 82.654186 37.986786 -476.72495 -233.46335 0 1744100 -233.46914 -233.46914 -8.811571 -7.420567 6.2408324 -25.254978 -233.46914 0 1744200 -233.46972 -233.46972 -33.094896 -24.595411 -16.944171 -57.745106 -233.46972 0 1744300 -233.46978 -233.46978 0.29093819 1.3705545 -1.2591536 0.76141359 -233.46978 0 1744400 -233.46978 -233.46978 -0.058043965 -0.1334647 0.032754321 -0.073421515 -233.46978 0 1744500 -233.46978 -233.46978 0.012253653 -0.0048662235 0.016842748 0.024784436 -233.46978 0 1744600 -233.46978 -233.46978 -0.00021928317 -0.0013057208 0.00082340824 -0.00017553689 -233.46978 0 1744700 -233.46978 -233.46978 -0.00013246191 -0.00021363591 -3.7965296e-05 -0.00014578453 -233.46978 0 1744800 -233.46978 -233.46978 -3.379142e-09 -2.8096976e-07 2.5789686e-07 1.2935479e-08 -233.46978 0 1744900 -233.46978 -233.46978 1.2411875e-08 2.6102862e-08 4.9272041e-08 -3.8139277e-08 -233.46978 0 1745000 -233.46978 -233.46978 5.8594875e-10 2.4725668e-09 -2.3207065e-09 1.6059859e-09 -233.46978 0 1745018 -233.46978 -233.46978 3.1987888e-10 9.3600799e-10 1.0094358e-10 -7.7314925e-11 -233.46978 0 Loop time of 13.2123 on 1 procs for 939 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.463347969 -233.469776644 -233.469776644 Force two-norm initial, final = 1.08849 2.9707e-12 Force max component initial, final = 1.04162 2.04399e-12 Final line search alpha, max atom move = 1 2.04399e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.311 | 11.311 | 11.311 | 0.0 | 85.61 Neigh | 0.60632 | 0.60632 | 0.60632 | 0.0 | 4.59 Comm | 0.3776 | 0.3776 | 0.3776 | 0.0 | 2.86 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0018768 | 0.0018768 | 0.0018768 | 0.0 | 0.01 Other | | 0.9154 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27629 ave 27629 max 27629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27629 Ave neighs/atom = 238.181 Neighbor list builds = 123 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745018 -233.57774 -233.57774 -108.38823 57.055085 55.539929 -437.75969 -233.57774 0 1745100 -233.583 -233.583 18.492442 24.831208 23.297631 7.3484854 -233.583 0 1745200 -233.58328 -233.58328 -0.84178843 0.98903765 -3.0315562 -0.48284672 -233.58328 0 1745300 -233.58329 -233.58329 -0.39086383 1.6077388 -1.0199571 -1.7603731 -233.58329 0 1745400 -233.58329 -233.58329 -0.30392802 -0.35045116 0.40958778 -0.97092068 -233.58329 0 1745500 -233.58329 -233.58329 -0.11027852 -0.0030104631 -0.09142033 -0.23640477 -233.58329 0 1745600 -233.58329 -233.58329 -0.084455038 0.083310484 -0.16832378 -0.16835182 -233.58329 0 1745700 -233.58329 -233.58329 -0.078712994 0.010133957 -0.074411381 -0.17186156 -233.58329 0 1745800 -233.58329 -233.58329 0.017557372 0.047788724 0.0036619921 0.0012213989 -233.58329 0 1745900 -233.58329 -233.58329 0.00049831521 0.00068100491 0.0012461734 -0.00043223267 -233.58329 0 1745923 -233.58329 -233.58329 -5.9477185e-06 1.0514201e-05 -4.192889e-05 1.3571534e-05 -233.58329 0 Loop time of 13.594 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 = -233.577735981 -233.583289569 -233.583289569 Force two-norm initial, final = 0.998321 2.68666e-07 Force max component initial, final = 0.956142 9.15506e-08 Final line search alpha, max atom move = 1 9.15506e-08 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.019 | 11.019 | 11.019 | 0.0 | 81.06 Neigh | 1.3559 | 1.3559 | 1.3559 | 0.0 | 9.97 Comm | 0.31309 | 0.31309 | 0.31309 | 0.0 | 2.30 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.02225 | 0.02225 | 0.02225 | 0.0 | 0.16 Other | | 0.8832 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27614 ave 27614 max 27614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27614 Ave neighs/atom = 238.052 Neighbor list builds = 261 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745923 -233.67638 -233.67638 -94.769728 16.704327 74.379339 -375.39285 -233.67638 0 1746000 -233.68027 -233.68027 61.15275 66.877648 64.960799 51.619804 -233.68027 0 1746100 -233.68045 -233.68045 -2.4220675 -4.4664746 -7.6746702 4.8749424 -233.68045 0 1746200 -233.68046 -233.68046 0.26647679 0.33352743 0.26857409 0.19732884 -233.68046 0 1746300 -233.68046 -233.68046 0.62225854 0.60330488 0.7072039 0.55626682 -233.68046 0 1746400 -233.68046 -233.68046 0.12610797 -0.020229836 0.2457525 0.15280124 -233.68046 0 1746500 -233.68046 -233.68046 0.1290563 0.088968322 0.1930619 0.10513868 -233.68046 0 1746600 -233.68046 -233.68046 0.10390468 0.18344154 0.056966918 0.071305592 -233.68046 0 1746700 -233.68046 -233.68046 -0.00015995532 -0.00089887238 0.00076698231 -0.00034797589 -233.68046 0 1746800 -233.68046 -233.68046 -6.2451677e-05 0.00011150677 -8.0002331e-05 -0.00021885947 -233.68046 0 1746900 -233.68046 -233.68046 -1.7943865e-06 -5.6201425e-06 1.8741595e-06 -1.6371765e-06 -233.68046 0 1747000 -233.68046 -233.68046 -3.7323997e-08 5.5242622e-07 -6.1316991e-07 -5.1228303e-08 -233.68046 0 1747026 -233.68046 -233.68046 -1.5258652e-08 -4.8176004e-08 -6.9759427e-08 7.2159477e-08 -233.68046 0 Loop time of 15.5389 on 1 procs for 1103 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.676376032 -233.680463555 -233.680463555 Force two-norm initial, final = 0.85908 2.7017e-10 Force max component initial, final = 0.819666 1.57586e-10 Final line search alpha, max atom move = 1 1.57586e-10 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.234 | 13.234 | 13.234 | 0.0 | 85.17 Neigh | 0.87871 | 0.87871 | 0.87871 | 0.0 | 5.65 Comm | 0.38859 | 0.38859 | 0.38859 | 0.0 | 2.50 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.0021942 | 0.0021942 | 0.0021942 | 0.0 | 0.01 Other | | 1.035 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27619 ave 27619 max 27619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27619 Ave neighs/atom = 238.095 Neighbor list builds = 154 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747026 -233.75128 -233.75128 -71.603582 -28.743407 94.74161 -280.80895 -233.75128 0 1747100 -233.75357 -233.75357 -0.89447713 6.9209201 -7.1171799 -2.4871716 -233.75357 0 1747200 -233.75361 -233.75361 -0.17636975 -2.774977 -1.6522067 3.8980744 -233.75361 0 1747300 -233.75361 -233.75361 0.082924768 2.2294415 -2.2395471 0.25887993 -233.75361 0 1747400 -233.75361 -233.75361 -0.022387442 -0.061677637 0.07961319 -0.085097879 -233.75361 0 1747500 -233.75361 -233.75361 -0.004901697 0.026013666 -0.0290028 -0.011715957 -233.75361 0 1747600 -233.75361 -233.75361 -0.0013323379 -0.0058375963 -0.0035122697 0.0053528524 -233.75361 0 1747700 -233.75361 -233.75361 -0.00010377882 0.0003963247 -5.3650994e-05 -0.00065401016 -233.75361 0 1747715 -233.75361 -233.75361 0.00015307071 0.00044086986 0.00032476656 -0.00030642428 -233.75361 0 Loop time of 9.76492 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.751275607 -233.753612172 -233.753612172 Force two-norm initial, final = 0.666762 1.37369e-06 Force max component initial, final = 0.612985 9.622e-07 Final line search alpha, max atom move = 1 9.622e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3063 | 8.3063 | 8.3063 | 0.0 | 85.06 Neigh | 0.6376 | 0.6376 | 0.6376 | 0.0 | 6.53 Comm | 0.20853 | 0.20853 | 0.20853 | 0.0 | 2.14 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0014102 | 0.0014102 | 0.0014102 | 0.0 | 0.01 Other | | 0.6107 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27635 ave 27635 max 27635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27635 Ave neighs/atom = 238.233 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 : 1747715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747715 -233.79661 -233.79661 -43.464464 -78.051159 115.50431 -167.84654 -233.79661 0 1747800 -233.79748 -233.79748 -0.7631071 -1.5064658 0.59694997 -1.3798054 -233.79748 0 1747900 -233.79749 -233.79749 0.66666118 0.97891554 0.70826558 0.31280243 -233.79749 0 1748000 -233.7975 -233.7975 -0.3076516 -0.14572904 -0.3357922 -0.44143355 -233.7975 0 1748100 -233.7975 -233.7975 -0.005254181 -0.22526773 0.054785983 0.15471921 -233.7975 0 1748200 -233.7975 -233.7975 0.0034930952 0.0041376538 0.0031858643 0.0031557675 -233.7975 0 1748300 -233.7975 -233.7975 -0.00044498972 -6.0868028e-05 -0.00032786742 -0.00094623372 -233.7975 0 1748387 -233.7975 -233.7975 -2.0349103e-06 5.6020785e-06 -5.9396603e-06 -5.7671491e-06 -233.7975 0 Loop time of 9.38709 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.796609384 -233.797495639 -233.797495639 Force two-norm initial, final = 0.484773 2.68375e-08 Force max component initial, final = 0.366328 1.29595e-08 Final line search alpha, max atom move = 1 1.29595e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1872 | 8.1872 | 8.1872 | 0.0 | 87.22 Neigh | 0.35181 | 0.35181 | 0.35181 | 0.0 | 3.75 Comm | 0.19717 | 0.19717 | 0.19717 | 0.0 | 2.10 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.021798 | 0.021798 | 0.021798 | 0.0 | 0.23 Other | | 0.6289 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27623 ave 27623 max 27623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27623 Ave neighs/atom = 238.129 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 : 1748387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748387 -233.8106 -233.8106 -13.687247 -124.43872 132.99591 -49.618939 -233.8106 0 1748400 -233.81075 -233.81075 0.18814851 2.2456824 0.070792433 -1.7520293 -233.81075 0 1748500 -233.81077 -233.81077 -1.5241834 0.22728437 -2.1707274 -2.6291071 -233.81077 0 1748600 -233.81077 -233.81077 -1.1398465 -1.1871533 -0.85084203 -1.3815442 -233.81077 0 1748700 -233.81077 -233.81077 0.48751877 1.3097658 0.64029714 -0.48750659 -233.81077 0 1748800 -233.81077 -233.81077 0.020659447 0.13832819 -0.0015520935 -0.074797753 -233.81077 0 1748900 -233.81077 -233.81077 0.0071664665 0.023121772 0.011978883 -0.013601255 -233.81077 0 1749000 -233.81077 -233.81077 0.00046011204 0.00016855103 0.00098602892 0.00022575617 -233.81077 0 1749100 -233.81077 -233.81077 2.1059172e-06 2.1275729e-05 1.5677584e-05 -3.0635562e-05 -233.81077 0 1749200 -233.81077 -233.81077 1.7699817e-09 -1.049767e-08 -1.1061331e-08 2.6868946e-08 -233.81077 0 1749300 -233.81077 -233.81077 -9.2061497e-09 1.1343986e-08 -3.9400027e-08 4.3759239e-10 -233.81077 0 1749380 -233.81077 -233.81077 -9.3116358e-10 -6.763871e-10 -2.2082651e-09 9.1161506e-11 -233.81077 0 Loop time of 13.4116 on 1 procs for 993 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.810603013 -233.810771314 -233.810771314 Force two-norm initial, final = 0.413187 5.91103e-12 Force max component initial, final = 0.290235 4.81776e-12 Final line search alpha, max atom move = 1 4.81776e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.915 | 11.915 | 11.915 | 0.0 | 88.84 Neigh | 0.15264 | 0.15264 | 0.15264 | 0.0 | 1.14 Comm | 0.41513 | 0.41513 | 0.41513 | 0.0 | 3.10 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.018386 | 0.018386 | 0.018386 | 0.0 | 0.14 Other | | 0.9104 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27612 ave 27612 max 27612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27612 Ave neighs/atom = 238.034 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 : 1749380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749380 -233.79597 -233.79597 17.519961 -153.78301 143.86732 62.475581 -233.79597 0 1749400 -233.79617 -233.79617 -0.259324 0.89038573 -2.7377505 1.0693928 -233.79617 0 1749500 -233.79619 -233.79619 -0.21574491 0.58777006 -1.6156023 0.38059755 -233.79619 0 1749600 -233.79619 -233.79619 0.51310718 0.22885972 0.18937775 1.1210841 -233.79619 0 1749700 -233.79619 -233.79619 -0.069773241 -0.29351322 0.14692759 -0.062734085 -233.79619 0 1749800 -233.79619 -233.79619 -0.0035167666 -0.0033832345 -0.0044438383 -0.0027232271 -233.79619 0 1749856 -233.79619 -233.79619 -0.00077449529 0.0018214702 -0.00030132251 -0.0038436336 -233.79619 0 Loop time of 6.61805 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.795972734 -233.796187777 -233.796187777 Force two-norm initial, final = 0.480646 1.32622e-05 Force max component initial, final = 0.335587 8.38736e-06 Final line search alpha, max atom move = 1 8.38736e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6864 | 5.6864 | 5.6864 | 0.0 | 85.92 Neigh | 0.25405 | 0.25405 | 0.25405 | 0.0 | 3.84 Comm | 0.18078 | 0.18078 | 0.18078 | 0.0 | 2.73 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.01 Other | | 0.4956 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27605 ave 27605 max 27605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27605 Ave neighs/atom = 237.974 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 : 1749856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749856 -233.75906 -233.75906 39.961289 -177.0488 148.86333 148.06934 -233.75906 0 1749900 -233.75976 -233.75976 1.4589653 -3.6959189 -3.6651043 11.737919 -233.75976 0 1750000 -233.75979 -233.75979 -0.53707148 -0.28939909 -1.0574724 -0.26434292 -233.75979 0 1750100 -233.75979 -233.75979 -0.45215249 -0.97961133 -0.064043617 -0.31280252 -233.75979 0 1750200 -233.75979 -233.75979 -0.58615298 -1.0120529 -0.42823978 -0.31816629 -233.75979 0 1750300 -233.75979 -233.75979 -0.0026249787 -0.056431599 0.1642059 -0.11564923 -233.75979 0 1750400 -233.75979 -233.75979 -0.0017521119 0.002912805 -0.00035796951 -0.0078111712 -233.75979 0 1750500 -233.75979 -233.75979 -0.0018007084 -0.0021757883 -0.0014219542 -0.0018043826 -233.75979 0 1750600 -233.75979 -233.75979 1.365771e-07 0.00012305488 -0.00017130541 4.8660262e-05 -233.75979 0 1750700 -233.75979 -233.75979 3.2384008e-09 -8.151769e-09 6.1656309e-09 1.170134e-08 -233.75979 0 1750763 -233.75979 -233.75979 -5.3954969e-09 -2.0800978e-09 -8.4121488e-09 -5.694244e-09 -233.75979 0 Loop time of 12.3453 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.759063551 -233.759794024 -233.759794024 Force two-norm initial, final = 0.604568 2.34144e-11 Force max component initial, final = 0.386374 1.8355e-11 Final line search alpha, max atom move = 1 1.8355e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.903 | 10.903 | 10.903 | 0.0 | 88.31 Neigh | 0.35235 | 0.35235 | 0.35235 | 0.0 | 2.85 Comm | 0.29385 | 0.29385 | 0.29385 | 0.0 | 2.38 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.0018239 | 0.0018239 | 0.0018239 | 0.0 | 0.01 Other | | 0.7943 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27605 ave 27605 max 27605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27605 Ave neighs/atom = 237.974 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 : 1750763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750763 -233.80512 -233.80512 -45.735691 -1.2357046 40.800197 -176.77157 -233.80512 0 1750800 -233.80599 -233.80599 -5.1532247 -0.63075617 -11.792662 -3.036256 -233.80599 0 1750900 -233.80604 -233.80604 0.8737666 0.34260828 1.5254749 0.75321663 -233.80604 0 1751000 -233.80604 -233.80604 -0.44125772 -0.23776245 -0.20018927 -0.88582144 -233.80604 0 1751100 -233.80604 -233.80604 0.061606533 -0.013697405 -0.91508148 1.1135985 -233.80604 0 1751200 -233.80604 -233.80604 0.027673917 0.14893436 -0.10806933 0.042156728 -233.80604 0 1751300 -233.80604 -233.80604 0.0019005434 0.022810129 -0.018269013 0.0011605137 -233.80604 0 1751400 -233.80604 -233.80604 0.0029093368 0.038034275 -0.0089623293 -0.020343935 -233.80604 0 1751500 -233.80604 -233.80604 -0.0010682245 -0.0037446221 -0.00031982371 0.00085977243 -233.80604 0 1751597 -233.80604 -233.80604 -5.365897e-06 4.6773208e-07 -2.5934431e-06 -1.397198e-05 -233.80604 0 Loop time of 11.5358 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.805120429 -233.806041922 -233.806041922 Force two-norm initial, final = 0.406936 3.13577e-08 Force max component initial, final = 0.385808 3.04969e-08 Final line search alpha, max atom move = 1 3.04969e-08 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.099 | 10.099 | 10.099 | 0.0 | 87.55 Neigh | 0.39941 | 0.39941 | 0.39941 | 0.0 | 3.46 Comm | 0.41028 | 0.41028 | 0.41028 | 0.0 | 3.56 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.022074 | 0.022074 | 0.022074 | 0.0 | 0.19 Other | | 0.6046 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27605 ave 27605 max 27605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27605 Ave neighs/atom = 237.974 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751597 -233.76091 -233.76091 44.939605 -191.23935 150.32963 175.72853 -233.76091 0 1751600 -233.7611 -233.7611 -6.9296176 -27.807639 -53.982591 61.001378 -233.7611 0 1751700 -233.76189 -233.76189 0.26045675 0.72655645 2.8835345 -2.8287207 -233.76189 0 1751800 -233.76189 -233.76189 -0.022980547 -0.056746 -0.0091502828 -0.003045359 -233.76189 0 1751900 -233.76189 -233.76189 -0.13926772 -0.11466162 -0.21587291 -0.087268643 -233.76189 0 1752000 -233.76189 -233.76189 0.079368169 0.012153156 0.29141615 -0.0654648 -233.76189 0 1752100 -233.76189 -233.76189 0.042892929 0.026456358 0.0350172 0.06720523 -233.76189 0 1752200 -233.76189 -233.76189 0.010252476 0.001166948 0.022809282 0.0067811978 -233.76189 0 1752300 -233.76189 -233.76189 0.0011094417 0.0027034839 0.002279234 -0.0016543927 -233.76189 0 1752306 -233.76189 -233.76189 0.0019316476 0.0069474941 -0.0036747217 0.0025221704 -233.76189 0 Loop time of 9.80125 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.760913885 -233.761892287 -233.761892287 Force two-norm initial, final = 0.661583 2.01809e-05 Force max component initial, final = 0.417336 1.5168e-05 Final line search alpha, max atom move = 1 1.5168e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6818 | 8.6818 | 8.6818 | 0.0 | 88.58 Neigh | 0.36732 | 0.36732 | 0.36732 | 0.0 | 3.75 Comm | 0.25542 | 0.25542 | 0.25542 | 0.0 | 2.61 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 0.01 Other | | 0.4949 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27636 ave 27636 max 27636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27636 Ave neighs/atom = 238.241 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 : 1752306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752306 -233.70856 -233.70856 51.064863 -190.44321 137.16654 206.47125 -233.70856 0 1752400 -233.70982 -233.70982 -2.4692263 -0.13447544 -2.5545618 -4.7186416 -233.70982 0 1752500 -233.70983 -233.70983 0.53158812 0.25982057 0.64494744 0.68999635 -233.70983 0 1752600 -233.70983 -233.70983 0.30801726 -0.14652166 0.54946392 0.52110953 -233.70983 0 1752700 -233.70983 -233.70983 -0.0038264887 -0.006017656 -0.0035326812 -0.0019291289 -233.70983 0 1752800 -233.70983 -233.70983 -0.0033599921 -0.0031228832 -0.0018366754 -0.0051204176 -233.70983 0 1752802 -233.70983 -233.70983 -0.0021806992 -0.018093962 0.0044172169 0.0071346475 -233.70983 0 Loop time of 7.14584 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.708558817 -233.709834969 -233.709834969 Force two-norm initial, final = 0.691088 4.45186e-05 Force max component initial, final = 0.450625 3.95076e-05 Final line search alpha, max atom move = 1 3.95076e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0844 | 6.0844 | 6.0844 | 0.0 | 85.15 Neigh | 0.52793 | 0.52793 | 0.52793 | 0.0 | 7.39 Comm | 0.18452 | 0.18452 | 0.18452 | 0.0 | 2.58 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.041783 | 0.041783 | 0.041783 | 0.0 | 0.58 Other | | 0.307 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27778 ave 27778 max 27778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27778 Ave neighs/atom = 239.466 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752802 -233.65576 -233.65576 52.270003 -173.02647 119.03906 210.79742 -233.65576 0 1752900 -233.65703 -233.65703 -0.14524592 -0.31823373 0.79256577 -0.91006979 -233.65703 0 1753000 -233.65704 -233.65704 1.6466986 1.0858072 1.1384659 2.7158227 -233.65704 0 1753100 -233.65704 -233.65704 0.043920181 0.044151721 0.045455217 0.042153604 -233.65704 0 1753200 -233.65704 -233.65704 -0.00046771831 -0.042012238 0.061149536 -0.020540453 -233.65704 0 1753300 -233.65704 -233.65704 7.3954167e-06 4.4082851e-07 -1.100763e-05 3.2753051e-05 -233.65704 0 1753400 -233.65704 -233.65704 4.0633953e-06 4.1181462e-06 4.9868459e-06 3.0851937e-06 -233.65704 0 1753500 -233.65704 -233.65704 -5.877691e-08 -8.7821636e-08 -3.422139e-08 -5.4287705e-08 -233.65704 0 1753600 -233.65704 -233.65704 -5.8843084e-09 -4.46688e-09 -7.8928447e-09 -5.2932005e-09 -233.65704 0 1753675 -233.65704 -233.65704 4.2818453e-10 2.9263537e-10 -1.2849807e-09 2.276899e-09 -233.65704 0 Loop time of 12.0505 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.655758981 -233.657041619 -233.657041619 Force two-norm initial, final = 0.659089 7.19322e-12 Force max component initial, final = 0.460125 4.96949e-12 Final line search alpha, max atom move = 1 4.96949e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.41 | 10.41 | 10.41 | 0.0 | 86.38 Neigh | 0.39212 | 0.39212 | 0.39212 | 0.0 | 3.25 Comm | 0.3624 | 0.3624 | 0.3624 | 0.0 | 3.01 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.001745 | 0.001745 | 0.001745 | 0.0 | 0.01 Other | | 0.8844 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27814 ave 27814 max 27814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27814 Ave neighs/atom = 239.776 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 : 1753675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753675 -233.60806 -233.60806 48.443489 -143.70797 96.963706 192.07474 -233.60806 0 1753700 -233.60899 -233.60899 -2.2986495 -5.2255547 2.4303477 -4.1007416 -233.60899 0 1753800 -233.60911 -233.60911 -1.1120572 -1.0721918 -1.4079151 -0.85606485 -233.60911 0 1753900 -233.60911 -233.60911 0.19824738 0.087181542 0.52772551 -0.020164894 -233.60911 0 1754000 -233.60911 -233.60911 -0.24485312 -0.46887929 -0.13244211 -0.13323797 -233.60911 0 1754100 -233.60911 -233.60911 -0.041384366 -0.042708959 -0.057487529 -0.023956611 -233.60911 0 1754200 -233.60911 -233.60911 -0.0075314357 -0.0041815119 0.016704695 -0.03511749 -233.60911 0 1754300 -233.60911 -233.60911 0.0078779448 0.0052729701 0.010520208 0.0078406563 -233.60911 0 1754400 -233.60911 -233.60911 0.00051656856 0.00039460861 0.0007950217 0.00036007538 -233.60911 0 1754500 -233.60911 -233.60911 -8.829545e-09 -1.1328317e-08 -5.7416438e-09 -9.4186744e-09 -233.60911 0 1754587 -233.60911 -233.60911 -6.0806717e-09 -8.7721275e-09 -1.9040947e-09 -7.5657928e-09 -233.60911 0 Loop time of 12.4892 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 = -233.608061181 -233.609110068 -233.609110068 Force two-norm initial, final = 0.573898 2.57633e-11 Force max component initial, final = 0.419312 1.91566e-11 Final line search alpha, max atom move = 1 1.91566e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.86 | 10.86 | 10.86 | 0.0 | 86.95 Neigh | 0.28723 | 0.28723 | 0.28723 | 0.0 | 2.30 Comm | 0.39696 | 0.39696 | 0.39696 | 0.0 | 3.18 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0018458 | 0.0018458 | 0.0018458 | 0.0 | 0.01 Other | | 0.9433 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27818 ave 27818 max 27818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27818 Ave neighs/atom = 239.81 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 : 1754587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754587 -233.56968 -233.56968 36.414793 -113.07519 72.810767 149.5088 -233.56968 0 1754600 -233.57021 -233.57021 30.779201 66.795437 0.37634123 25.165825 -233.57021 0 1754700 -233.57034 -233.57034 -0.28462405 -0.42526771 -0.77958487 0.35098043 -233.57034 0 1754800 -233.57034 -233.57034 0.29579515 0.30413871 -0.46180712 1.0450539 -233.57034 0 1754900 -233.57034 -233.57034 0.23416871 0.26926898 0.27955863 0.15367854 -233.57034 0 1755000 -233.57034 -233.57034 -0.04874229 -0.053568093 -0.048590108 -0.044068671 -233.57034 0 1755100 -233.57034 -233.57034 0.00029177774 0.0011380217 0.0011853323 -0.0014480207 -233.57034 0 1755200 -233.57034 -233.57034 4.2197692e-07 -1.7693286e-07 3.387608e-07 1.1041028e-06 -233.57034 0 1755296 -233.57034 -233.57034 -7.8071738e-08 2.6545663e-07 1.2779988e-08 -5.1245183e-07 -233.57034 0 Loop time of 9.75045 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.569675274 -233.570336631 -233.570336631 Force two-norm initial, final = 0.446593 1.26819e-09 Force max component initial, final = 0.32643 1.11879e-09 Final line search alpha, max atom move = 1 1.11879e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5412 | 8.5412 | 8.5412 | 0.0 | 87.60 Neigh | 0.24245 | 0.24245 | 0.24245 | 0.0 | 2.49 Comm | 0.30309 | 0.30309 | 0.30309 | 0.0 | 3.11 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 0.01 Other | | 0.662 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27826 ave 27826 max 27826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27826 Ave neighs/atom = 239.879 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 : 1755296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755296 -233.54331 -233.54331 27.279832 -72.516133 47.93375 106.42188 -233.54331 0 1755300 -233.5435 -233.5435 -87.196723 -118.55556 -133.00803 -10.02658 -233.5435 0 1755400 -233.54362 -233.54362 -1.5391719 -2.6476552 2.8366379 -4.8064985 -233.54362 0 1755500 -233.54363 -233.54363 -0.62071882 1.2444841 0.45719767 -3.5638382 -233.54363 0 1755600 -233.54363 -233.54363 0.45973127 0.42267322 0.83808165 0.11843894 -233.54363 0 1755700 -233.54363 -233.54363 -0.098507307 -0.028743435 -0.047147717 -0.21963077 -233.54363 0 1755800 -233.54363 -233.54363 0.041966018 -0.033088265 0.088195081 0.070791238 -233.54363 0 1755900 -233.54363 -233.54363 0.0031292243 0.011610706 -0.0085839064 0.0063608734 -233.54363 0 1756000 -233.54363 -233.54363 -0.00015857397 -0.0013412139 0.00049347849 0.00037201353 -233.54363 0 1756100 -233.54363 -233.54363 2.320648e-08 5.0787199e-08 -4.0020953e-08 5.8853195e-08 -233.54363 0 1756181 -233.54363 -233.54363 -1.3315994e-08 1.8292457e-08 -4.6360261e-08 -1.1880178e-08 -233.54363 0 Loop time of 12.4708 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.543313149 -233.543632998 -233.543632998 Force two-norm initial, final = 0.305319 1.15684e-10 Force max component initial, final = 0.232378 1.01232e-10 Final line search alpha, max atom move = 1 1.01232e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.853 | 10.853 | 10.853 | 0.0 | 87.03 Neigh | 0.56383 | 0.56383 | 0.56383 | 0.0 | 4.52 Comm | 0.23597 | 0.23597 | 0.23597 | 0.0 | 1.89 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0017846 | 0.0017846 | 0.0017846 | 0.0 | 0.01 Other | | 0.8161 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27851 ave 27851 max 27851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27851 Ave neighs/atom = 240.095 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756181 -233.53085 -233.53085 11.666548 -33.887505 23.548754 45.338396 -233.53085 0 1756200 -233.53092 -233.53092 -0.80991159 -2.4335608 -0.42025932 0.4240854 -233.53092 0 1756300 -233.53093 -233.53093 -0.01045419 0.13122341 -0.077290013 -0.085295962 -233.53093 0 1756400 -233.53093 -233.53093 -0.053759935 -0.39008435 0.048495743 0.1803088 -233.53093 0 1756500 -233.53093 -233.53093 0.037533214 0.057023346 -0.048875279 0.10445157 -233.53093 0 1756600 -233.53093 -233.53093 0.011260951 0.0093868364 0.0010322804 0.023363738 -233.53093 0 1756700 -233.53093 -233.53093 0.0055931344 -9.2745023e-05 0.002574319 0.014297829 -233.53093 0 1756795 -233.53093 -233.53093 -0.0017166021 -0.0012758314 0.0025121432 -0.0063861183 -233.53093 0 Loop time of 8.29441 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.530853 -233.530926394 -233.530926394 Force two-norm initial, final = 0.136709 1.57905e-05 Force max component initial, final = 0.0990061 1.39452e-05 Final line search alpha, max atom move = 1 1.39452e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5295 | 7.5295 | 7.5295 | 0.0 | 90.78 Neigh | 0.1143 | 0.1143 | 0.1143 | 0.0 | 1.38 Comm | 0.13603 | 0.13603 | 0.13603 | 0.0 | 1.64 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.01 Other | | 0.5131 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27865 ave 27865 max 27865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27865 Ave neighs/atom = 240.216 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 : 1756795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756795 -233.53298 -233.53298 2.2403925 12.634919 -1.4805488 -4.4331933 -233.53298 0 1756800 -233.53298 -233.53298 -2.2881844 -1.4887037 -4.7513635 -0.62448583 -233.53298 0 1756900 -233.53299 -233.53299 -0.28315648 -0.38209906 -0.38093635 -0.086434039 -233.53299 0 1757000 -233.53299 -233.53299 -0.3127014 0.14803756 -0.71362711 -0.37251464 -233.53299 0 1757100 -233.53299 -233.53299 -0.064697112 -0.15526803 -0.0058739909 -0.032949316 -233.53299 0 1757200 -233.53299 -233.53299 -0.016286898 -0.0028327481 -0.02362582 -0.022402126 -233.53299 0 1757300 -233.53299 -233.53299 -0.001568248 0.0011887539 -0.00017992667 -0.0057135711 -233.53299 0 1757367 -233.53299 -233.53299 -0.00060081392 -0.0010044066 -0.00042890253 -0.0003691326 -233.53299 0 Loop time of 7.67482 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 = -233.532977619 -233.5329879 -233.5329879 Force two-norm initial, final = 0.0309118 3.6734e-06 Force max component initial, final = 0.0275919 2.19338e-06 Final line search alpha, max atom move = 1 2.19338e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9541 | 6.9541 | 6.9541 | 0.0 | 90.61 Neigh | 0.042226 | 0.042226 | 0.042226 | 0.0 | 0.55 Comm | 0.20765 | 0.20765 | 0.20765 | 0.0 | 2.71 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.02 Other | | 0.4695 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 1757367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757367 -233.54964 -233.54964 -19.933887 42.476806 -30.945838 -71.332629 -233.54964 0 1757400 -233.54977 -233.54977 -0.9036456 -0.35127736 -2.6969354 0.33727598 -233.54977 0 1757500 -233.54978 -233.54978 0.013830289 0.017085325 0.018577749 0.005827792 -233.54978 0 1757600 -233.54978 -233.54978 -0.00051352485 0.00051929833 -0.00058403943 -0.0014758335 -233.54978 0 1757700 -233.54978 -233.54978 -0.00077392141 -0.00050786124 -0.0011180864 -0.0006958166 -233.54978 0 1757800 -233.54978 -233.54978 6.0234866e-07 7.0821416e-07 4.9935163e-07 5.9948018e-07 -233.54978 0 1757900 -233.54978 -233.54978 -8.9626608e-09 -2.835054e-08 9.598241e-09 -8.1356832e-09 -233.54978 0 1758000 -233.54978 -233.54978 8.710855e-11 -1.8028641e-10 -3.5413782e-10 7.9574988e-10 -233.54978 0 1758025 -233.54978 -233.54978 8.4480148e-10 1.584213e-09 2.4240939e-09 -1.4739024e-09 -233.54978 0 Loop time of 8.95752 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.549642405 -233.549775521 -233.549775521 Force two-norm initial, final = 0.19667 8.4595e-12 Force max component initial, final = 0.155776 5.29363e-12 Final line search alpha, max atom move = 1 5.29363e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8551 | 7.8551 | 7.8551 | 0.0 | 87.69 Neigh | 0.16848 | 0.16848 | 0.16848 | 0.0 | 1.88 Comm | 0.29849 | 0.29849 | 0.29849 | 0.0 | 3.33 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 0.02 Other | | 0.6338 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27855 ave 27855 max 27855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27855 Ave neighs/atom = 240.129 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 : 1758025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758025 -233.57972 -233.57972 -29.379848 82.242313 -53.552237 -116.82962 -233.57972 0 1758100 -233.5801 -233.5801 0.59212085 -2.8425056 2.0431424 2.5757258 -233.5801 0 1758200 -233.58012 -233.58012 0.11609652 -0.02622005 0.27624014 0.09826946 -233.58012 0 1758300 -233.58012 -233.58012 0.078624433 0.20352368 -0.15579665 0.18814627 -233.58012 0 1758400 -233.58012 -233.58012 -0.026175771 0.00027407053 -0.063455976 -0.015345406 -233.58012 0 1758500 -233.58012 -233.58012 -0.00026553189 -0.0002542789 -0.00026964197 -0.00027267481 -233.58012 0 1758600 -233.58012 -233.58012 -1.5244012e-06 -2.3517391e-06 -1.1931522e-07 -2.1021492e-06 -233.58012 0 1758700 -233.58012 -233.58012 -1.7650029e-09 -3.9194315e-09 -2.2539275e-09 8.7835025e-10 -233.58012 0 1758772 -233.58012 -233.58012 -1.11947e-09 -1.5252403e-09 -1.1670716e-09 -6.6609814e-10 -233.58012 0 Loop time of 10.3759 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.57971839 -233.580116217 -233.580116217 Force two-norm initial, final = 0.338872 5.73076e-12 Force max component initial, final = 0.255118 3.32998e-12 Final line search alpha, max atom move = 1 3.32998e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0703 | 9.0703 | 9.0703 | 0.0 | 87.42 Neigh | 0.34532 | 0.34532 | 0.34532 | 0.0 | 3.33 Comm | 0.24089 | 0.24089 | 0.24089 | 0.0 | 2.32 Output | 0.020665 | 0.020665 | 0.020665 | 0.0 | 0.20 Modify | 0.021925 | 0.021925 | 0.021925 | 0.0 | 0.21 Other | | 0.6768 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27855 ave 27855 max 27855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27855 Ave neighs/atom = 240.129 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 : 1758772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758772 -233.621 -233.621 -42.141243 112.92657 -77.263941 -162.08636 -233.621 0 1758800 -233.62168 -233.62168 -35.255665 -3.5748843 -62.950256 -39.241855 -233.62168 0 1758900 -233.62175 -233.62175 0.085494419 -0.1833014 -0.49372644 0.9335111 -233.62175 0 1759000 -233.62176 -233.62176 0.019971228 -0.061880681 -0.04995627 0.17175064 -233.62176 0 1759100 -233.62176 -233.62176 -0.16028094 -0.050794321 -0.15542257 -0.27462594 -233.62176 0 1759200 -233.62176 -233.62176 -0.065944904 -0.042516195 -0.097682752 -0.057635764 -233.62176 0 1759300 -233.62176 -233.62176 -0.0011726321 -0.011443026 -0.0034766064 0.011401736 -233.62176 0 1759400 -233.62176 -233.62176 0.0007351697 0.00025860883 0.00049481482 0.0014520854 -233.62176 0 1759500 -233.62176 -233.62176 -4.3282516e-05 -6.3189107e-05 -4.5359111e-05 -2.1299331e-05 -233.62176 0 1759600 -233.62176 -233.62176 -2.0009244e-07 -1.8781769e-07 -1.9905185e-07 -2.1340778e-07 -233.62176 0 1759651 -233.62176 -233.62176 3.4834331e-08 5.4016406e-08 3.3282203e-08 1.7204383e-08 -233.62176 0 Loop time of 12.2026 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 = -233.620995924 -233.621757138 -233.621757138 Force two-norm initial, final = 0.470868 1.43877e-10 Force max component initial, final = 0.353916 1.17912e-10 Final line search alpha, max atom move = 1 1.17912e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.699 | 10.699 | 10.699 | 0.0 | 87.68 Neigh | 0.46232 | 0.46232 | 0.46232 | 0.0 | 3.79 Comm | 0.26517 | 0.26517 | 0.26517 | 0.0 | 2.17 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.038394 | 0.038394 | 0.038394 | 0.0 | 0.31 Other | | 0.7374 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27881 ave 27881 max 27881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27881 Ave neighs/atom = 240.353 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 : 1759651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759651 -233.67038 -233.67038 -49.721155 142.60527 -99.390921 -192.37781 -233.67038 0 1759700 -233.67143 -233.67143 8.6299698 24.218749 -13.522714 15.193875 -233.67143 0 1759800 -233.67148 -233.67148 0.22093833 0.085830558 0.37319289 0.20379154 -233.67148 0 1759900 -233.67148 -233.67148 0.024695286 -0.25639418 0.27755073 0.052929315 -233.67148 0 1760000 -233.67148 -233.67148 -0.2535715 -0.50416867 -0.40482158 0.14827575 -233.67148 0 1760100 -233.67148 -233.67148 -0.00011538204 -0.00059848912 0.00034409794 -9.1754942e-05 -233.67148 0 1760200 -233.67148 -233.67148 -2.9581879e-06 -6.6959029e-06 -1.805452e-07 -1.9981155e-06 -233.67148 0 1760300 -233.67148 -233.67148 -1.2763503e-08 3.1003152e-09 -2.6158689e-08 -1.5232134e-08 -233.67148 0 1760400 -233.67148 -233.67148 1.5781292e-09 -5.84569e-09 -1.0395192e-08 2.097527e-08 -233.67148 0 1760500 -233.67148 -233.67148 -1.3841244e-09 -3.4728775e-09 1.8887489e-09 -2.5682447e-09 -233.67148 0 1760600 -233.67148 -233.67148 1.3258655e-09 9.5659603e-10 1.1845284e-09 1.8364721e-09 -233.67148 0 1760619 -233.67148 -233.67148 -1.9154184e-10 -1.2534659e-09 1.3011732e-10 5.4872308e-10 -233.67148 0 Loop time of 13.3632 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 = -233.670381173 -233.671476423 -233.671476423 Force two-norm initial, final = 0.575022 4.6234e-12 Force max component initial, final = 0.420011 2.73567e-12 Final line search alpha, max atom move = 1 2.73567e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.813 | 11.813 | 11.813 | 0.0 | 88.40 Neigh | 0.31378 | 0.31378 | 0.31378 | 0.0 | 2.35 Comm | 0.29429 | 0.29429 | 0.29429 | 0.0 | 2.20 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.00 Modify | 0.022373 | 0.022373 | 0.022373 | 0.0 | 0.17 Other | | 0.9198 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 1760619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760619 -233.72351 -233.72351 -53.652514 169.15411 -120.0145 -210.09715 -233.72351 0 1760700 -233.72476 -233.72476 0.741607 -9.6668178 4.1543183 7.7373204 -233.72476 0 1760800 -233.7248 -233.7248 -0.13827746 -0.52094386 0.12178209 -0.015670624 -233.7248 0 1760900 -233.7248 -233.7248 0.11151638 -0.075000405 0.32854827 0.081001288 -233.7248 0 1761000 -233.72481 -233.72481 0.49073331 0.32769149 0.95979796 0.18471048 -233.72481 0 1761100 -233.72481 -233.72481 -0.031082684 -0.23039409 0.23845317 -0.10130713 -233.72481 0 1761200 -233.72481 -233.72481 -0.00081527209 0.045613031 -0.059135877 0.011077029 -233.72481 0 1761300 -233.72481 -233.72481 2.1203359e-05 -0.024931847 0.021887444 0.0031080134 -233.72481 0 1761400 -233.72481 -233.72481 -0.0017996646 0.0054610654 -0.011488334 0.00062827467 -233.72481 0 1761500 -233.72481 -233.72481 -2.7719437e-05 -0.00064425376 -0.00017212056 0.00073321601 -233.72481 0 1761600 -233.72481 -233.72481 -3.3213322e-07 -9.0721223e-07 -3.8328163e-07 2.9409421e-07 -233.72481 0 1761633 -233.72481 -233.72481 1.8073377e-07 6.568526e-07 3.1037226e-07 -4.2502356e-07 -233.72481 0 Loop time of 14.2284 on 1 procs for 1014 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.723507091 -233.724805855 -233.724805855 Force two-norm initial, final = 0.653497 7.50705e-09 Force max component initial, final = 0.458636 1.6758e-09 Final line search alpha, max atom move = 1 1.6758e-09 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.417 | 12.417 | 12.417 | 0.0 | 87.27 Neigh | 0.51417 | 0.51417 | 0.51417 | 0.0 | 3.61 Comm | 0.36874 | 0.36874 | 0.36874 | 0.0 | 2.59 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.018363 | 0.018363 | 0.018363 | 0.0 | 0.13 Other | | 0.9101 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 1761633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761633 -233.77446 -233.77446 -49.927055 180.96796 -136.25394 -194.49519 -233.77446 0 1761700 -233.77564 -233.77564 -0.58975084 -1.9877108 -0.98783521 1.2062935 -233.77564 0 1761800 -233.77567 -233.77567 -0.25649361 -0.2936302 0.16734922 -0.64319985 -233.77567 0 1761900 -233.77567 -233.77567 -0.035315276 0.53573339 -0.63547207 -0.0062071555 -233.77567 0 1762000 -233.77567 -233.77567 -0.12837148 -0.21276391 -0.46626657 0.29391603 -233.77567 0 1762100 -233.77567 -233.77567 -0.0039067182 -0.006487855 -0.015745315 0.010513015 -233.77567 0 1762200 -233.77567 -233.77567 -0.00042751427 -0.0006064492 -0.00049850362 -0.00017758999 -233.77567 0 1762292 -233.77567 -233.77567 -2.04158e-05 3.4134701e-05 -4.52496e-05 -5.0132501e-05 -233.77567 0 Loop time of 9.35823 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.774456188 -233.775668247 -233.775668247 Force two-norm initial, final = 0.659816 2.10338e-07 Force max component initial, final = 0.424518 1.09433e-07 Final line search alpha, max atom move = 1 1.09433e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3041 | 8.3041 | 8.3041 | 0.0 | 88.74 Neigh | 0.37273 | 0.37273 | 0.37273 | 0.0 | 3.98 Comm | 0.23771 | 0.23771 | 0.23771 | 0.0 | 2.54 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.0013316 | 0.0013316 | 0.0013316 | 0.0 | 0.01 Other | | 0.4422 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27745 ave 27745 max 27745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27745 Ave neighs/atom = 239.181 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 : 1762292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762292 -233.81586 -233.81586 -37.417769 186.6632 -147.39918 -151.51733 -233.81586 0 1762300 -233.81644 -233.81644 -4.7452936 -8.6701047 -6.7982026 1.2324264 -233.81644 0 1762400 -233.81667 -233.81667 1.5465962 -0.64156286 6.3672751 -1.0859237 -233.81667 0 1762500 -233.81668 -233.81668 0.19497742 0.083540554 -0.22482255 0.72621426 -233.81668 0 1762600 -233.81668 -233.81668 -0.74678399 -0.63037426 -0.5044138 -1.1055639 -233.81668 0 1762700 -233.81668 -233.81668 -0.16616462 -0.1334803 -0.3219519 -0.043061666 -233.81668 0 1762800 -233.81668 -233.81668 -0.042662316 -0.0084266931 -0.083868813 -0.035691443 -233.81668 0 1762900 -233.81668 -233.81668 -0.002397129 -0.0023220591 0.00083355334 -0.0057028812 -233.81668 0 1763000 -233.81668 -233.81668 -3.4652734e-06 -0.00013441609 9.6534874e-05 2.7485395e-05 -233.81668 0 1763094 -233.81668 -233.81668 1.3806991e-09 1.4844532e-08 -2.7919129e-08 1.7216694e-08 -233.81668 0 Loop time of 11.2556 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.815856455 -233.816680934 -233.816680934 Force two-norm initial, final = 0.621115 1.21066e-10 Force max component initial, final = 0.40737 6.09399e-11 Final line search alpha, max atom move = 1 6.09399e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9367 | 9.9367 | 9.9367 | 0.0 | 88.28 Neigh | 0.47257 | 0.47257 | 0.47257 | 0.0 | 4.20 Comm | 0.22943 | 0.22943 | 0.22943 | 0.0 | 2.04 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0016172 | 0.0016172 | 0.0016172 | 0.0 | 0.01 Other | | 0.615 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27738 ave 27738 max 27738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27738 Ave neighs/atom = 239.121 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763094 -233.83939 -233.83939 -20.456092 177.18485 -154.67586 -83.877261 -233.83939 0 1763100 -233.83966 -233.83966 -20.305357 6.0450824 -37.084313 -29.876839 -233.83966 0 1763200 -233.83974 -233.83974 0.44635243 1.0803125 0.5593667 -0.3006219 -233.83974 0 1763300 -233.83975 -233.83975 -0.086296254 -0.12065472 -0.17631223 0.038078184 -233.83975 0 1763400 -233.83975 -233.83975 0.23704207 0.33148464 0.60064058 -0.220999 -233.83975 0 1763500 -233.83975 -233.83975 -0.0049323225 -0.00044352627 -0.022766316 0.0084128744 -233.83975 0 1763600 -233.83975 -233.83975 0.0038437737 -0.004154558 -0.0058703315 0.021556211 -233.83975 0 1763694 -233.83975 -233.83975 0.00078926694 0.00065556414 0.00033918805 0.0013730486 -233.83975 0 Loop time of 8.28054 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.83939486 -233.839746462 -233.839746462 Force two-norm initial, final = 0.547118 4.66653e-06 Force max component initial, final = 0.386648 2.99638e-06 Final line search alpha, max atom move = 1 2.99638e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2831 | 7.2831 | 7.2831 | 0.0 | 87.96 Neigh | 0.23304 | 0.23304 | 0.23304 | 0.0 | 2.81 Comm | 0.17844 | 0.17844 | 0.17844 | 0.0 | 2.15 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.02 Other | | 0.5844 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27724 ave 27724 max 27724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27724 Ave neighs/atom = 239 Neighbor list builds = 41 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763694 -233.83778 -233.83778 3.2404962 154.46882 -154.23817 9.4908344 -233.83778 0 1763700 -233.83789 -233.83789 -0.35047246 1.4065671 -3.5463976 1.0884131 -233.83789 0 1763800 -233.8379 -233.8379 -0.80884848 -0.057416061 0.023449467 -2.3925788 -233.8379 0 1763900 -233.8379 -233.8379 0.37513635 0.86174602 0.17303743 0.090625611 -233.8379 0 1764000 -233.8379 -233.8379 -0.031882511 -0.080060821 -0.00619907 -0.0093876414 -233.8379 0 1764100 -233.8379 -233.8379 -0.00013605534 0.00368351 -0.0046883056 0.00059662959 -233.8379 0 1764200 -233.8379 -233.8379 -1.0882795e-05 7.0788922e-06 4.7937829e-05 -8.7665104e-05 -233.8379 0 1764300 -233.8379 -233.8379 -4.6851699e-08 6.7016486e-08 9.4241762e-08 -3.0181335e-07 -233.8379 0 1764394 -233.8379 -233.8379 -1.1405835e-08 -1.4165963e-08 -1.2512472e-08 -7.5390688e-09 -233.8379 0 Loop time of 9.51128 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.837778757 -233.83789824 -233.83789824 Force two-norm initial, final = 0.477059 5.00379e-11 Force max component initial, final = 0.337059 3.09026e-11 Final line search alpha, max atom move = 1 3.09026e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5282 | 8.5282 | 8.5282 | 0.0 | 89.66 Neigh | 0.13455 | 0.13455 | 0.13455 | 0.0 | 1.41 Comm | 0.24744 | 0.24744 | 0.24744 | 0.0 | 2.60 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 0.01 Other | | 0.5994 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27728 ave 27728 max 27728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27728 Ave neighs/atom = 239.034 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764394 -233.80568 -233.80568 34.956109 118.66084 -142.30579 128.51328 -233.80568 0 1764400 -233.80605 -233.80605 -8.6873905 -6.8288138 8.992182 -28.22554 -233.80605 0 1764500 -233.80622 -233.80622 0.050411928 -0.31992966 1.3223431 -0.85117766 -233.80622 0 1764600 -233.80622 -233.80622 0.76000961 1.002933 -0.39016287 1.6672587 -233.80622 0 1764700 -233.80622 -233.80622 -0.27164624 -0.35631666 -0.36207694 -0.096545123 -233.80622 0 1764800 -233.80622 -233.80622 -0.025061211 0.48665706 -0.39673237 -0.16510833 -233.80622 0 1764900 -233.80622 -233.80622 -0.00069641398 -0.0011447043 -0.0076741814 0.0067296438 -233.80622 0 1765000 -233.80622 -233.80622 -0.00034613299 0.00052140404 -0.00074267875 -0.00081712425 -233.80622 0 1765100 -233.80622 -233.80622 0.00034485413 0.00060311673 -0.00026484219 0.00069628785 -233.80622 0 1765200 -233.80622 -233.80622 -3.3290806e-10 -2.9064072e-09 -6.9530185e-09 8.8607015e-09 -233.80622 0 1765299 -233.80622 -233.80622 2.0120036e-09 1.0378891e-09 2.9937796e-09 2.0043422e-09 -233.80622 0 Loop time of 12.5366 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.80568177 -233.806217894 -233.806217894 Force two-norm initial, final = 0.496831 1.18233e-11 Force max component initial, final = 0.310521 6.53478e-12 Final line search alpha, max atom move = 1 6.53478e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.968 | 10.968 | 10.968 | 0.0 | 87.49 Neigh | 0.35052 | 0.35052 | 0.35052 | 0.0 | 2.80 Comm | 0.4905 | 0.4905 | 0.4905 | 0.0 | 3.91 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.022228 | 0.022228 | 0.022228 | 0.0 | 0.18 Other | | 0.7052 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27716 ave 27716 max 27716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27716 Ave neighs/atom = 238.931 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 : 1765299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765299 -233.74219 -233.74219 61.2782 69.371677 -127.7367 242.19962 -233.74219 0 1765300 -233.74231 -233.74231 -46.907873 -23.393062 -67.010674 -50.319882 -233.74231 0 1765400 -233.74393 -233.74393 0.73963774 2.9576987 1.4349487 -2.1737342 -233.74393 0 1765500 -233.74394 -233.74394 -0.85858587 -0.36574987 -1.4600127 -0.74999504 -233.74394 0 1765600 -233.74394 -233.74394 -0.63804561 -1.1106759 -0.38744986 -0.41601105 -233.74394 0 1765700 -233.74394 -233.74394 0.43435373 -1.010176 0.74537868 1.5678585 -233.74394 0 1765800 -233.74394 -233.74394 -0.20551184 -0.088092204 -0.10617964 -0.42226368 -233.74394 0 1765900 -233.74394 -233.74394 -0.036546263 0.14347208 -0.44391122 0.19080035 -233.74394 0 1766000 -233.74394 -233.74394 -0.13410593 -0.12078493 -0.17568995 -0.10584292 -233.74394 0 1766100 -233.74394 -233.74394 -0.01880065 0.10393989 -0.01826239 -0.14207945 -233.74394 0 1766200 -233.74394 -233.74394 -0.00035126408 0.00040176494 -0.0022946474 0.00083909024 -233.74394 0 1766300 -233.74394 -233.74394 -0.00099978861 -0.0013013223 0.00052781149 -0.002225855 -233.74394 0 1766400 -233.74394 -233.74394 6.3325646e-06 1.0457107e-05 9.3249574e-06 -7.8437042e-07 -233.74394 0 1766500 -233.74394 -233.74394 2.699505e-09 2.2707714e-09 1.2049629e-09 4.6227808e-09 -233.74394 0 1766573 -233.74394 -233.74394 -5.5845095e-09 -1.2689678e-09 -4.8255772e-09 -1.0658983e-08 -233.74394 0 Loop time of 17.5047 on 1 procs for 1274 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.742189649 -233.743942225 -233.743942225 Force two-norm initial, final = 0.630733 2.72236e-11 Force max component initial, final = 0.52854 2.32577e-11 Final line search alpha, max atom move = 1 2.32577e-11 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.738 | 15.738 | 15.738 | 0.0 | 89.91 Neigh | 0.37432 | 0.37432 | 0.37432 | 0.0 | 2.14 Comm | 0.40485 | 0.40485 | 0.40485 | 0.0 | 2.31 Output | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.00 Modify | 0.018905 | 0.018905 | 0.018905 | 0.0 | 0.11 Other | | 0.9676 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27707 ave 27707 max 27707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27707 Ave neighs/atom = 238.853 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 : 1766573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766573 -233.65069 -233.65069 93.212167 20.386852 -106.65488 365.90453 -233.65069 0 1766600 -233.65391 -233.65391 4.8859986 2.5632014 4.5461368 7.5486577 -233.65391 0 1766700 -233.65433 -233.65433 0.29990795 -0.1169186 -7.0437663 8.0604088 -233.65433 0 1766800 -233.65434 -233.65434 -0.69020041 -0.93504113 -1.5475951 0.41203504 -233.65434 0 1766900 -233.65434 -233.65434 -0.43464659 -0.74906982 -0.55229846 -0.0025714815 -233.65434 0 1767000 -233.65434 -233.65434 0.3322698 0.55511178 0.37691971 0.064777923 -233.65434 0 1767100 -233.65434 -233.65434 -0.046113003 0.16742241 -0.012128593 -0.29363283 -233.65434 0 1767200 -233.65434 -233.65434 0.021052247 -0.46662277 0.21171017 0.31806934 -233.65434 0 1767300 -233.65434 -233.65434 0.049811686 0.015474979 0.1471777 -0.01321762 -233.65434 0 1767400 -233.65434 -233.65434 0.00015178591 -0.0020205882 0.0041275549 -0.001651609 -233.65434 0 1767500 -233.65434 -233.65434 -1.0424255e-06 1.0757936e-05 -1.8334078e-05 4.4488656e-06 -233.65434 0 1767600 -233.65434 -233.65434 8.3564587e-10 -3.7707902e-07 -7.4743577e-08 4.5432953e-07 -233.65434 0 1767673 -233.65434 -233.65434 1.6135445e-07 8.6853195e-08 1.1200471e-07 2.8520544e-07 -233.65434 0 Loop time of 15.4099 on 1 procs for 1100 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 = -233.65069105 -233.654341214 -233.654341214 Force two-norm initial, final = 0.855549 6.95776e-10 Force max component initial, final = 0.798613 6.22378e-10 Final line search alpha, max atom move = 1 6.22378e-10 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.402 | 13.402 | 13.402 | 0.0 | 86.97 Neigh | 0.5604 | 0.5604 | 0.5604 | 0.0 | 3.64 Comm | 0.42648 | 0.42648 | 0.42648 | 0.0 | 2.77 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.022541 | 0.022541 | 0.022541 | 0.0 | 0.15 Other | | 0.9977 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27704 ave 27704 max 27704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27704 Ave neighs/atom = 238.828 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767673 -233.53849 -233.53849 116.54036 -27.353282 -85.235339 462.2097 -233.53849 0 1767700 -233.54358 -233.54358 -91.595094 -191.00997 -11.560995 -72.214316 -233.54358 0 1767800 -233.54406 -233.54406 3.8323455 0.19852793 4.9024855 6.3960231 -233.54406 0 1767900 -233.54407 -233.54407 0.76583025 0.046698611 1.0444503 1.2063418 -233.54407 0 1768000 -233.54407 -233.54407 0.19688347 0.14923773 0.16931217 0.2721005 -233.54407 0 1768100 -233.54407 -233.54407 0.024744794 -0.047466207 0.10867301 0.013027581 -233.54407 0 1768200 -233.54407 -233.54407 0.00053623371 0.044434547 -0.072246393 0.029420547 -233.54407 0 1768300 -233.54407 -233.54407 -0.0026636443 -0.0047466557 0.002807978 -0.0060522551 -233.54407 0 1768400 -233.54407 -233.54407 -3.9154174e-05 0.0019110624 -0.0016645915 -0.00036393341 -233.54407 0 1768500 -233.54407 -233.54407 2.5737287e-08 -3.4348925e-08 7.3272235e-08 3.8288552e-08 -233.54407 0 1768589 -233.54407 -233.54407 3.7112585e-09 4.2052924e-09 5.2654775e-09 1.6630056e-09 -233.54407 0 Loop time of 12.9954 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.538485476 -233.544067781 -233.544067781 Force two-norm initial, final = 1.05621 1.97132e-11 Force max component initial, final = 1.00904 1.1499e-11 Final line search alpha, max atom move = 1 1.1499e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.286 | 11.286 | 11.286 | 0.0 | 86.84 Neigh | 0.67209 | 0.67209 | 0.67209 | 0.0 | 5.17 Comm | 0.34372 | 0.34372 | 0.34372 | 0.0 | 2.64 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.0018194 | 0.0018194 | 0.0018194 | 0.0 | 0.01 Other | | 0.6917 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 114 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768589 -233.41429 -233.41429 131.76764 -67.316301 -64.928457 527.54769 -233.41429 0 1768600 -233.41978 -233.41978 10.397055 11.580021 12.107515 7.503629 -233.41978 0 1768700 -233.42127 -233.42127 5.0079743 9.5733195 -0.31651064 5.767114 -233.42127 0 1768800 -233.42129 -233.42129 -1.0959947 -2.3447268 0.071919638 -1.015177 -233.42129 0 1768900 -233.42129 -233.42129 0.17884793 0.070532156 0.58811441 -0.12210279 -233.42129 0 1769000 -233.42129 -233.42129 -0.011256128 -0.044048839 0.076351678 -0.066071223 -233.42129 0 1769100 -233.42129 -233.42129 -0.0032033103 -0.007919404 0.01200171 -0.013692237 -233.42129 0 1769200 -233.42129 -233.42129 -0.0009558721 -0.013123861 0.00041294573 0.0098432989 -233.42129 0 1769300 -233.42129 -233.42129 -7.4158933e-05 -8.1428742e-05 -7.2506804e-05 -6.8541254e-05 -233.42129 0 1769400 -233.42129 -233.42129 -4.8371711e-06 -5.1877391e-06 -4.6446282e-06 -4.6791461e-06 -233.42129 0 1769500 -233.42129 -233.42129 1.2269494e-08 2.3621018e-08 1.5801563e-08 -2.6141007e-09 -233.42129 0 1769600 -233.42129 -233.42129 -1.0123021e-09 -2.4529624e-09 -2.0896643e-09 1.5057204e-09 -233.42129 0 1769613 -233.42129 -233.42129 2.4130021e-09 5.3787836e-09 7.032453e-10 1.1569774e-09 -233.42129 0 Loop time of 14.5702 on 1 procs for 1024 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.414285107 -233.421292692 -233.421292692 Force two-norm initial, final = 1.20173 1.28905e-11 Force max component initial, final = 1.15202 1.1752e-11 Final line search alpha, max atom move = 1 1.1752e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.329 | 12.329 | 12.329 | 0.0 | 84.62 Neigh | 0.7345 | 0.7345 | 0.7345 | 0.0 | 5.04 Comm | 0.60033 | 0.60033 | 0.60033 | 0.0 | 4.12 Output | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.00 Modify | 0.04279 | 0.04279 | 0.04279 | 0.0 | 0.29 Other | | 0.8632 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 Neighbor list builds = 142 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 : 1769613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769613 -233.28653 -233.28653 138.30822 -96.858443 -45.947836 557.73094 -233.28653 0 1769700 -233.29405 -233.29405 3.0843669 0.51116321 7.156455 1.5854826 -233.29405 0 1769800 -233.29414 -233.29414 0.4113936 1.9963406 -1.056776 0.29461621 -233.29414 0 1769900 -233.29414 -233.29414 -0.18065823 -1.0945069 0.53399661 0.018535583 -233.29414 0 1770000 -233.29414 -233.29414 -0.24703486 -0.26854897 -0.15828777 -0.31426783 -233.29414 0 1770100 -233.29414 -233.29414 0.12768984 0.15469902 0.14551054 0.082859945 -233.29414 0 1770200 -233.29414 -233.29414 0.020001042 -0.15263927 0.056048972 0.15659343 -233.29414 0 1770300 -233.29414 -233.29414 0.018403755 0.022408349 0.014509094 0.018293822 -233.29414 0 1770400 -233.29414 -233.29414 9.8868735e-05 7.8853346e-06 0.00010087796 0.00018784291 -233.29414 0 1770500 -233.29414 -233.29414 1.6587623e-06 -3.4222275e-07 -1.0189282e-07 5.4204026e-06 -233.29414 0 1770600 -233.29414 -233.29414 2.9157293e-07 9.2256323e-08 4.6979075e-07 3.1267172e-07 -233.29414 0 1770700 -233.29414 -233.29414 -5.7683469e-08 -2.9254825e-08 -8.6597694e-08 -5.7197888e-08 -233.29414 0 1770800 -233.29414 -233.29414 -8.7217157e-10 -3.792389e-10 -2.258857e-09 2.1581174e-11 -233.29414 0 1770808 -233.29414 -233.29414 -7.3870688e-10 -1.4536724e-09 -2.5634855e-09 1.8010372e-09 -233.29414 0 Loop time of 16.5676 on 1 procs for 1195 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.286532732 -233.294139719 -233.294139719 Force two-norm initial, final = 1.27346 7.69705e-12 Force max component initial, final = 1.21835 5.60179e-12 Final line search alpha, max atom move = 1 5.60179e-12 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.432 | 14.432 | 14.432 | 0.0 | 87.11 Neigh | 0.55462 | 0.55462 | 0.55462 | 0.0 | 3.35 Comm | 0.47196 | 0.47196 | 0.47196 | 0.0 | 2.85 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.00 Modify | 0.002454 | 0.002454 | 0.002454 | 0.0 | 0.01 Other | | 1.107 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770808 -233.16213 -233.16213 131.9079 -123.49415 -35.887078 555.10491 -233.16213 0 1770900 -233.16943 -233.16943 -5.4763199 -8.4409444 5.8835486 -13.871564 -233.16943 0 1771000 -233.16949 -233.16949 -0.97184259 -3.6979421 -2.3918804 3.1742947 -233.16949 0 1771100 -233.16949 -233.16949 0.31340917 0.49223979 0.51356049 -0.065572767 -233.16949 0 1771200 -233.16949 -233.16949 0.0033720279 0.0019526919 -0.019277744 0.027441135 -233.16949 0 1771300 -233.16949 -233.16949 1.7044139e-07 2.1484455e-06 -2.0050345e-06 3.6791311e-07 -233.16949 0 1771370 -233.16949 -233.16949 5.2568887e-07 1.9688874e-06 -1.2075891e-06 8.1576834e-07 -233.16949 0 Loop time of 8.18908 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.162126176 -233.169492931 -233.169492931 Force two-norm initial, final = 1.27696 5.64812e-09 Force max component initial, final = 1.21307 4.30516e-09 Final line search alpha, max atom move = 1 4.30516e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7705 | 6.7705 | 6.7705 | 0.0 | 82.68 Neigh | 0.6085 | 0.6085 | 0.6085 | 0.0 | 7.43 Comm | 0.29575 | 0.29575 | 0.29575 | 0.0 | 3.61 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.01 Other | | 0.513 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771370 -233.04617 -233.04617 130.41613 -122.30392 -23.285269 536.83757 -233.04617 0 1771400 -233.05213 -233.05213 -30.633102 1.4619044 -14.266719 -79.094492 -233.05213 0 1771500 -233.05279 -233.05279 1.3873425 1.0711688 0.77565481 2.3152038 -233.05279 0 1771600 -233.0528 -233.0528 1.1839802 1.4618994 0.80985636 1.2801849 -233.0528 0 1771700 -233.0528 -233.0528 -0.5172075 -0.68162588 -0.82020683 -0.049789788 -233.0528 0 1771800 -233.0528 -233.0528 -7.8976382e-05 -0.0033672315 -0.0046870493 0.0078173516 -233.0528 0 1771900 -233.0528 -233.0528 0.00083701951 -0.0049991974 0.0081545173 -0.00064426135 -233.0528 0 1772000 -233.0528 -233.0528 8.3653427e-05 0.00042803706 0.00022526612 -0.0004023429 -233.0528 0 1772100 -233.0528 -233.0528 4.4992983e-08 -5.554577e-06 5.4981842e-06 1.913717e-07 -233.0528 0 1772200 -233.0528 -233.0528 -2.4431992e-09 -2.111215e-09 -3.2434236e-09 -1.974959e-09 -233.0528 0 1772300 -233.0528 -233.0528 2.8484845e-09 4.1498844e-09 1.4978149e-09 2.8977542e-09 -233.0528 0 1772351 -233.0528 -233.0528 -1.6308134e-09 -6.6538209e-10 -1.925438e-09 -2.3016201e-09 -233.0528 0 Loop time of 13.82 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.046165568 -233.052797805 -233.052797805 Force two-norm initial, final = 1.23407 6.84845e-12 Force max component initial, final = 1.1736 5.03104e-12 Final line search alpha, max atom move = 1 5.03104e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.932 | 11.932 | 11.932 | 0.0 | 86.34 Neigh | 0.52793 | 0.52793 | 0.52793 | 0.0 | 3.82 Comm | 0.32217 | 0.32217 | 0.32217 | 0.0 | 2.33 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0020349 | 0.0020349 | 0.0020349 | 0.0 | 0.01 Other | | 1.036 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27649 ave 27649 max 27649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27649 Ave neighs/atom = 238.353 Neighbor list builds = 112 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 : 1772351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772351 -232.94238 -232.94238 117.30321 -118.6894 -15.655025 486.25406 -232.94238 0 1772400 -232.94759 -232.94759 7.050939 3.778807 2.103981 15.270029 -232.94759 0 1772500 -232.94782 -232.94782 0.44687023 0.18325018 0.6506331 0.50672739 -232.94782 0 1772600 -232.94783 -232.94783 -0.19328541 -1.2139897 0.31863116 0.31550232 -232.94783 0 1772700 -232.94783 -232.94783 -0.077299277 -0.23201149 -0.030881787 0.030995443 -232.94783 0 1772800 -232.94783 -232.94783 -0.00014983949 0.0010206724 0.00021776249 -0.0016879533 -232.94783 0 1772900 -232.94783 -232.94783 -0.00019753886 -0.00022893069 -0.00021005755 -0.00015362834 -232.94783 0 1773000 -232.94783 -232.94783 -9.2151609e-08 1.7444955e-06 -2.8086586e-06 7.8770832e-07 -232.94783 0 1773091 -232.94783 -232.94783 7.2071105e-07 2.1188836e-06 7.52034e-07 -7.0878442e-07 -232.94783 0 Loop time of 10.5847 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 = -232.9423829 -232.947826931 -232.947826931 Force two-norm initial, final = 1.12142 5.3153e-09 Force max component initial, final = 1.06342 4.63638e-09 Final line search alpha, max atom move = 1 4.63638e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9375 | 8.9375 | 8.9375 | 0.0 | 84.44 Neigh | 0.52975 | 0.52975 | 0.52975 | 0.0 | 5.00 Comm | 0.39082 | 0.39082 | 0.39082 | 0.0 | 3.69 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0014925 | 0.0014925 | 0.0014925 | 0.0 | 0.01 Other | | 0.7249 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27574 ave 27574 max 27574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27574 Ave neighs/atom = 237.707 Neighbor list builds = 115 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773091 -232.85299 -232.85299 101.80997 -108.73936 -10.558093 424.72736 -232.85299 0 1773100 -232.85601 -232.85601 -191.59898 -260.19418 -68.230063 -246.37268 -232.85601 0 1773200 -232.85707 -232.85707 -1.8163604 1.6117482 -1.659387 -5.4014424 -232.85707 0 1773300 -232.8571 -232.8571 0.47457035 -0.055411476 0.61188808 0.86723446 -232.8571 0 1773400 -232.8571 -232.8571 0.16637195 -0.20819116 0.31645204 0.39085498 -232.8571 0 1773500 -232.85711 -232.85711 -0.019561016 0.084637781 -0.0047983495 -0.13852248 -232.85711 0 1773600 -232.85711 -232.85711 0.23094619 0.2478341 0.21910136 0.22590311 -232.85711 0 1773700 -232.85711 -232.85711 -0.077899785 -0.14979917 -0.13900592 0.055105742 -232.85711 0 1773800 -232.85711 -232.85711 -0.049394266 -0.041352753 -0.047968243 -0.058861802 -232.85711 0 1773900 -232.85711 -232.85711 -0.0026022304 -0.0043672353 -0.0010409351 -0.0023985209 -232.85711 0 1774000 -232.85711 -232.85711 -7.1197767e-05 -0.00079357114 0.00039288244 0.0001870954 -232.85711 0 1774042 -232.85711 -232.85711 -0.00012288787 -0.00031958314 -1.6966897e-06 -4.738378e-05 -232.85711 0 Loop time of 13.3178 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.852986422 -232.857105545 -232.857105545 Force two-norm initial, final = 0.981902 7.0878e-07 Force max component initial, final = 0.929203 6.99495e-07 Final line search alpha, max atom move = 1 6.99495e-07 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.684 | 11.684 | 11.684 | 0.0 | 87.73 Neigh | 0.48937 | 0.48937 | 0.48937 | 0.0 | 3.67 Comm | 0.24657 | 0.24657 | 0.24657 | 0.0 | 1.85 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.0019369 | 0.0019369 | 0.0019369 | 0.0 | 0.01 Other | | 0.8957 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27664 ave 27664 max 27664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27664 Ave neighs/atom = 238.483 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 : 1774042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774042 -232.7792 -232.7792 83.622568 -96.390846 -5.7475873 353.00614 -232.7792 0 1774100 -232.78196 -232.78196 15.789293 31.372187 1.7281663 14.267526 -232.78196 0 1774200 -232.78203 -232.78203 0.98669468 -0.78675858 3.8132571 -0.0664145 -232.78203 0 1774300 -232.78204 -232.78204 1.1097803 -0.21573289 2.2489812 1.2960927 -232.78204 0 1774400 -232.78205 -232.78205 -6.3255259 -0.90773869 -3.8948364 -14.174003 -232.78205 0 1774500 -232.78206 -232.78206 0.042567056 0.066908906 0.025843902 0.03494836 -232.78206 0 1774600 -232.78206 -232.78206 -0.012302923 -0.053102485 0.022377881 -0.0061841663 -232.78206 0 1774700 -232.78206 -232.78206 -0.0007723473 -0.0014941875 -0.0022695035 0.0014466491 -232.78206 0 1774800 -232.78206 -232.78206 4.5162592e-06 2.7208381e-05 3.9678995e-05 -5.3338598e-05 -232.78206 0 1774900 -232.78206 -232.78206 5.4652877e-08 8.6597682e-08 6.6396923e-08 1.0964027e-08 -232.78206 0 1774931 -232.78206 -232.78206 -7.7167701e-09 -1.498165e-08 -6.3602581e-09 -1.8084022e-09 -232.78206 0 Loop time of 12.7878 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.7792033 -232.782055471 -232.782055471 Force two-norm initial, final = 0.819287 3.69122e-11 Force max component initial, final = 0.772547 3.27997e-11 Final line search alpha, max atom move = 1 3.27997e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.928 | 10.928 | 10.928 | 0.0 | 85.46 Neigh | 0.87358 | 0.87358 | 0.87358 | 0.0 | 6.83 Comm | 0.28772 | 0.28772 | 0.28772 | 0.0 | 2.25 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0018454 | 0.0018454 | 0.0018454 | 0.0 | 0.01 Other | | 0.6959 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27682 ave 27682 max 27682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27682 Ave neighs/atom = 238.638 Neighbor list builds = 152 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774931 -232.72197 -232.72197 67.378561 -76.531848 -2.3488253 281.01636 -232.72197 0 1775000 -232.72368 -232.72368 3.9970704 5.9467848 -1.5547857 7.5992119 -232.72368 0 1775100 -232.72372 -232.72372 0.10081929 0.78759583 -1.1345061 0.64936818 -232.72372 0 1775200 -232.72372 -232.72372 -0.24864358 -0.88467812 0.38097216 -0.24222477 -232.72372 0 1775300 -232.72372 -232.72372 0.029179504 -0.0089528921 0.042164141 0.054327264 -232.72372 0 1775400 -232.72372 -232.72372 0.027322716 0.03579714 0.0045165411 0.041654467 -232.72372 0 1775500 -232.72372 -232.72372 0.012904519 0.02397002 -0.00099208755 0.015735624 -232.72372 0 1775600 -232.72372 -232.72372 0.00029924767 0.00023506997 0.00056290634 9.9766696e-05 -232.72372 0 1775700 -232.72372 -232.72372 9.7491636e-07 -2.1064784e-05 -2.1337138e-05 4.5326671e-05 -232.72372 0 1775800 -232.72372 -232.72372 -3.5117608e-09 -3.4100642e-08 -1.4357452e-09 2.5001105e-08 -232.72372 0 1775900 -232.72372 -232.72372 -6.5704878e-09 -6.9869349e-09 -8.2505645e-09 -4.4739639e-09 -232.72372 0 1776000 -232.72372 -232.72372 3.4486587e-08 3.5094837e-08 3.1157798e-08 3.7207126e-08 -232.72372 0 1776021 -232.72372 -232.72372 2.352808e-09 3.7268491e-09 1.883194e-09 1.448381e-09 -232.72372 0 Loop time of 15.0318 on 1 procs for 1090 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.721970634 -232.723722019 -232.723722019 Force two-norm initial, final = 0.651603 1.31799e-11 Force max component initial, final = 0.615167 8.16084e-12 Final line search alpha, max atom move = 1 8.16084e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.283 | 13.283 | 13.283 | 0.0 | 88.37 Neigh | 0.41583 | 0.41583 | 0.41583 | 0.0 | 2.77 Comm | 0.40762 | 0.40762 | 0.40762 | 0.0 | 2.71 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.022579 | 0.022579 | 0.022579 | 0.0 | 0.15 Other | | 0.9019 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27498 ave 27498 max 27498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27498 Ave neighs/atom = 237.052 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776021 -232.68162 -232.68162 47.177631 -56.641471 -2.2218023 200.39617 -232.68162 0 1776100 -232.68249 -232.68249 -9.6257632 -10.071082 -10.139455 -8.666752 -232.68249 0 1776200 -232.68251 -232.68251 0.34606205 -0.41123217 -0.041819002 1.4912373 -232.68251 0 1776300 -232.68251 -232.68251 -0.63453476 -1.3019637 0.086964834 -0.6886054 -232.68251 0 1776400 -232.68251 -232.68251 -0.10720876 -0.074546931 -0.32867631 0.081596965 -232.68251 0 1776500 -232.68251 -232.68251 0.039062687 0.052307152 -0.02615729 0.0910382 -232.68251 0 1776600 -232.68251 -232.68251 -0.033553379 -0.029062382 -0.054992714 -0.01660504 -232.68251 0 1776700 -232.68251 -232.68251 0.00016563189 -0.0023143028 0.0060852466 -0.0032740481 -232.68251 0 1776800 -232.68251 -232.68251 -1.3726317e-06 1.0798902e-05 1.017029e-05 -2.5087087e-05 -232.68251 0 1776900 -232.68251 -232.68251 -4.0695796e-08 2.9961669e-08 -1.2442119e-07 -2.762787e-08 -232.68251 0 1777000 -232.68251 -232.68251 2.3807535e-08 3.0401479e-08 2.0324754e-08 2.0696373e-08 -232.68251 0 1777003 -232.68251 -232.68251 -1.0153269e-09 -6.8979009e-10 3.383147e-09 -5.7393376e-09 -232.68251 0 Loop time of 13.5422 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.681619348 -232.682510255 -232.682510255 Force two-norm initial, final = 0.46574 1.54932e-11 Force max component initial, final = 0.438779 1.25663e-11 Final line search alpha, max atom move = 1 1.25663e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.698 | 11.698 | 11.698 | 0.0 | 86.38 Neigh | 0.46926 | 0.46926 | 0.46926 | 0.0 | 3.47 Comm | 0.37339 | 0.37339 | 0.37339 | 0.0 | 2.76 Output | 0.020767 | 0.020767 | 0.020767 | 0.0 | 0.15 Modify | 0.002022 | 0.002022 | 0.002022 | 0.0 | 0.01 Other | | 0.9792 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27648 ave 27648 max 27648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27648 Ave neighs/atom = 238.345 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777003 -232.65838 -232.65838 23.227805 -34.208235 -7.5359199 111.42757 -232.65838 0 1777100 -232.65867 -232.65867 1.194428 0.58971272 0.99362186 1.9999496 -232.65867 0 1777200 -232.65868 -232.65868 0.037928634 0.25214887 0.51301367 -0.65137664 -232.65868 0 1777300 -232.65868 -232.65868 -1.2508866 -0.88149626 -1.4537361 -1.4174275 -232.65868 0 1777400 -232.65868 -232.65868 -0.12020157 -0.48212362 0.42461059 -0.30309169 -232.65868 0 1777500 -232.65868 -232.65868 -0.024096239 -0.026645442 -0.01053283 -0.035110445 -232.65868 0 1777600 -232.65868 -232.65868 -0.021579773 -0.0048191873 -0.026770484 -0.033149649 -232.65868 0 1777700 -232.65868 -232.65868 -0.0053529842 0.0022164859 -0.012743283 -0.0055321558 -232.65868 0 1777800 -232.65868 -232.65868 4.6153271e-05 6.6659868e-05 2.3822358e-05 4.7977588e-05 -232.65868 0 1777900 -232.65868 -232.65868 -3.6819208e-08 -3.3321309e-08 -3.5852168e-08 -4.1284148e-08 -232.65868 0 1778000 -232.65868 -232.65868 6.0082188e-09 1.3393836e-08 -1.9394123e-09 6.5702327e-09 -232.65868 0 1778093 -232.65868 -232.65868 6.7047741e-10 1.7459659e-09 -1.0162504e-09 1.2817168e-09 -232.65868 0 Loop time of 14.778 on 1 procs for 1090 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.658382753 -232.658677174 -232.658677174 Force two-norm initial, final = 0.26157 5.48115e-12 Force max component initial, final = 0.244016 3.82393e-12 Final line search alpha, max atom move = 1 3.82393e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.347 | 13.347 | 13.347 | 0.0 | 90.32 Neigh | 0.21619 | 0.21619 | 0.21619 | 0.0 | 1.46 Comm | 0.24146 | 0.24146 | 0.24146 | 0.0 | 1.63 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.022638 | 0.022638 | 0.022638 | 0.0 | 0.15 Other | | 0.9505 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27638 ave 27638 max 27638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27638 Ave neighs/atom = 238.259 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 : 1778093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778093 -232.65226 -232.65226 8.8470932 -5.2266699 -0.10202074 31.86997 -232.65226 0 1778100 -232.65228 -232.65228 -0.97519314 -3.2380884 0.40074889 -0.088239907 -232.65228 0 1778200 -232.65229 -232.65229 0.017869502 -0.073160217 0.013423353 0.11334537 -232.65229 0 1778300 -232.65229 -232.65229 -0.054501242 -0.074389558 -0.31533657 0.2262224 -232.65229 0 1778400 -232.65229 -232.65229 -0.0031316643 -0.010690172 0.0036133013 -0.0023181219 -232.65229 0 1778497 -232.65229 -232.65229 2.5045658e-05 -0.0001459579 0.0011545843 -0.0009334894 -232.65229 0 Loop time of 5.50613 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.652257574 -232.652290718 -232.652290718 Force two-norm initial, final = 0.073039 3.27351e-06 Force max component initial, final = 0.0697978 2.5287e-06 Final line search alpha, max atom move = 1 2.5287e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8018 | 4.8018 | 4.8018 | 0.0 | 87.21 Neigh | 0.053084 | 0.053084 | 0.053084 | 0.0 | 0.96 Comm | 0.19475 | 0.19475 | 0.19475 | 0.0 | 3.54 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.021161 | 0.021161 | 0.021161 | 0.0 | 0.38 Other | | 0.4352 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27652 ave 27652 max 27652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27652 Ave neighs/atom = 238.379 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 : 1778497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778497 -232.66331 -232.66331 -9.6306934 17.993995 2.6443301 -49.530406 -232.66331 0 1778500 -232.66332 -232.66332 -6.7204955 -55.652344 25.528763 9.9620944 -232.66332 0 1778600 -232.66338 -232.66338 -1.4097299 -3.2432649 -1.0545885 0.06866364 -232.66338 0 1778700 -232.66338 -232.66338 -0.78550118 -1.666272 -0.4656399 -0.22459163 -232.66338 0 1778800 -232.66338 -232.66338 -0.26497963 -0.44927302 0.39045673 -0.7361226 -232.66338 0 1778900 -232.66338 -232.66338 -0.014365074 0.06222093 -0.20765757 0.10234142 -232.66338 0 1779000 -232.66338 -232.66338 0.0049650496 0.030250076 -0.013273034 -0.0020818933 -232.66338 0 1779100 -232.66338 -232.66338 0.015888548 0.039444885 0.0050201922 0.0032005666 -232.66338 0 1779200 -232.66338 -232.66338 0.02434062 0.081231547 0.08849053 -0.096700218 -232.66338 0 1779280 -232.66338 -232.66338 -0.0019426957 -0.0060216653 -5.1956423e-05 0.00024553446 -232.66338 0 Loop time of 10.5981 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.663308458 -232.663381162 -232.663381162 Force two-norm initial, final = 0.118615 1.81412e-05 Force max component initial, final = 0.108479 1.31876e-05 Final line search alpha, max atom move = 1 1.31876e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4823 | 9.4823 | 9.4823 | 0.0 | 89.47 Neigh | 0.1587 | 0.1587 | 0.1587 | 0.0 | 1.50 Comm | 0.26459 | 0.26459 | 0.26459 | 0.0 | 2.50 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.00 Modify | 0.0016258 | 0.0016258 | 0.0016258 | 0.0 | 0.02 Other | | 0.6906 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27653 ave 27653 max 27653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27653 Ave neighs/atom = 238.388 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 : 1779280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779280 -232.69153 -232.69153 -27.78908 39.061955 7.9148374 -130.34403 -232.69153 0 1779300 -232.6919 -232.6919 9.1551057 -12.224853 7.5800315 32.110138 -232.6919 0 1779400 -232.69194 -232.69194 -0.069627692 -0.026159569 -0.019799954 -0.16292355 -232.69194 0 1779500 -232.69194 -232.69194 0.086718032 0.47307011 0.13633335 -0.34924936 -232.69194 0 1779600 -232.69194 -232.69194 -0.20053683 -0.69462822 -0.21440075 0.30741849 -232.69194 0 1779700 -232.69194 -232.69194 0.0016242416 0.0080548329 0.003996166 -0.007178274 -232.69194 0 1779800 -232.69194 -232.69194 3.4671899e-05 0.00033434117 -0.00039476133 0.00016443586 -232.69194 0 1779900 -232.69194 -232.69194 5.2536754e-05 0.00010709747 9.7740907e-05 -4.7228115e-05 -232.69194 0 1780000 -232.69194 -232.69194 -1.8560285e-07 1.247408e-07 7.3909322e-07 -1.4206426e-06 -232.69194 0 1780100 -232.69194 -232.69194 -4.6900021e-10 3.2026643e-09 -5.520471e-09 9.1080605e-10 -232.69194 0 1780195 -232.69194 -232.69194 -2.4835439e-09 2.0181498e-09 1.0589553e-08 -2.0058334e-08 -232.69194 0 Loop time of 12.357 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.691531443 -232.691941478 -232.691941478 Force two-norm initial, final = 0.305161 5.20782e-11 Force max component initial, final = 0.285461 4.393e-11 Final line search alpha, max atom move = 1 4.393e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.285 | 11.285 | 11.285 | 0.0 | 91.33 Neigh | 0.15538 | 0.15538 | 0.15538 | 0.0 | 1.26 Comm | 0.28889 | 0.28889 | 0.28889 | 0.0 | 2.34 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.001812 | 0.001812 | 0.001812 | 0.0 | 0.01 Other | | 0.6254 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27649 ave 27649 max 27649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27649 Ave neighs/atom = 238.353 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 : 1780195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780195 -232.73673 -232.73673 -50.399998 60.153043 2.2079594 -213.561 -232.73673 0 1780200 -232.73742 -232.73742 -59.998607 -12.53084 -64.134947 -103.33004 -232.73742 0 1780300 -232.73779 -232.73779 1.4486226 3.2147952 1.4712499 -0.34017746 -232.73779 0 1780400 -232.73779 -232.73779 -0.43062678 -0.43671628 -0.4079101 -0.44725397 -232.73779 0 1780500 -232.73779 -232.73779 -0.1948984 -0.35338989 -0.29012084 0.058815517 -232.73779 0 1780600 -232.73779 -232.73779 -0.94802424 -0.82802588 -1.5077349 -0.50831194 -232.73779 0 1780700 -232.73779 -232.73779 -0.0398507 -0.044730107 -0.01358757 -0.061234422 -232.73779 0 1780800 -232.73779 -232.73779 -3.9218639e-05 3.4265366e-05 -0.00015608115 4.159864e-06 -232.73779 0 1780900 -232.73779 -232.73779 -2.9084782e-07 -2.960214e-07 -2.1924058e-07 -3.5728148e-07 -232.73779 0 1781000 -232.73779 -232.73779 2.2254266e-08 2.4309839e-08 -1.3554903e-09 4.380845e-08 -232.73779 0 1781100 -232.73779 -232.73779 6.9391489e-09 1.0705276e-08 3.7537833e-09 6.3583873e-09 -232.73779 0 1781112 -232.73779 -232.73779 2.9991124e-10 3.4721007e-10 2.0731583e-09 -1.5206346e-09 -232.73779 0 Loop time of 12.56 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.736729052 -232.737792284 -232.737792284 Force two-norm initial, final = 0.496211 7.41675e-12 Force max component initial, final = 0.467665 4.53928e-12 Final line search alpha, max atom move = 1 4.53928e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.961 | 10.961 | 10.961 | 0.0 | 87.27 Neigh | 0.42846 | 0.42846 | 0.42846 | 0.0 | 3.41 Comm | 0.38825 | 0.38825 | 0.38825 | 0.0 | 3.09 Output | 0.020805 | 0.020805 | 0.020805 | 0.0 | 0.17 Modify | 0.018174 | 0.018174 | 0.018174 | 0.0 | 0.14 Other | | 0.7432 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27680 ave 27680 max 27680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27680 Ave neighs/atom = 238.621 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 : 1781112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781112 -232.79876 -232.79876 -68.898121 77.472392 0.039422421 -284.20618 -232.79876 0 1781200 -232.80068 -232.80068 5.3705828 8.9339512 5.9104993 1.267298 -232.80068 0 1781300 -232.80071 -232.80071 -3.1522347 -3.4195096 -4.9467249 -1.0904696 -232.80071 0 1781400 -232.80071 -232.80071 0.066784347 0.088862593 0.063505382 0.047985065 -232.80071 0 1781500 -232.80071 -232.80071 0.0025084301 0.00093404874 -1.5391747e-05 0.0066066332 -232.80071 0 1781600 -232.80071 -232.80071 3.0369179e-05 3.2713387e-05 3.9100453e-05 1.9293697e-05 -232.80071 0 1781700 -232.80071 -232.80071 7.3916898e-07 -1.7016728e-06 -4.3043335e-06 8.2235132e-06 -232.80071 0 1781800 -232.80071 -232.80071 1.6513395e-07 2.6977964e-08 1.2207871e-07 3.4634519e-07 -232.80071 0 1781900 -232.80071 -232.80071 -5.9181492e-08 -4.136681e-08 2.6119773e-09 -1.3878964e-07 -232.80071 0 1781979 -232.80071 -232.80071 -8.158191e-10 -1.016082e-09 -1.3425776e-09 -8.8797696e-11 -232.80071 0 Loop time of 12.0445 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 = -232.798760487 -232.800709144 -232.800709144 Force two-norm initial, final = 0.65919 5.84599e-12 Force max component initial, final = 0.62226 2.93899e-12 Final line search alpha, max atom move = 1 2.93899e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.396 | 10.396 | 10.396 | 0.0 | 86.31 Neigh | 0.45139 | 0.45139 | 0.45139 | 0.0 | 3.75 Comm | 0.32285 | 0.32285 | 0.32285 | 0.0 | 2.68 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0018072 | 0.0018072 | 0.0018072 | 0.0 | 0.02 Other | | 0.8721 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27676 ave 27676 max 27676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27676 Ave neighs/atom = 238.586 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781979 -232.87718 -232.87718 -90.695147 86.404788 2.0108085 -360.50104 -232.87718 0 1782000 -232.87988 -232.87988 -13.304982 6.0707639 -28.776059 -17.209651 -232.87988 0 1782100 -232.88025 -232.88025 -12.097299 -10.903915 -14.940883 -10.447098 -232.88025 0 1782200 -232.88027 -232.88027 -0.097082562 0.031829278 -0.37497568 0.051898716 -232.88027 0 1782300 -232.88027 -232.88027 -0.86010651 -0.5541984 -0.75763132 -1.2684898 -232.88027 0 1782400 -232.88027 -232.88027 0.022030197 0.032718502 0.035906158 -0.0025340699 -232.88027 0 1782468 -232.88027 -232.88027 4.3947594e-05 -0.0036945138 0.00718358 -0.0033572234 -232.88027 0 Loop time of 7.13795 on 1 procs for 489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.877177121 -232.880268164 -232.880268164 Force two-norm initial, final = 0.829113 1.9187e-05 Force max component initial, final = 0.789117 1.57207e-05 Final line search alpha, max atom move = 1 1.57207e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8742 | 5.8742 | 5.8742 | 0.0 | 82.30 Neigh | 0.68168 | 0.68168 | 0.68168 | 0.0 | 9.55 Comm | 0.18906 | 0.18906 | 0.18906 | 0.0 | 2.65 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.01 Other | | 0.3918 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27592 ave 27592 max 27592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27592 Ave neighs/atom = 237.862 Neighbor list builds = 107 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 : 1782468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782468 -232.97091 -232.97091 -100.24777 100.79246 9.2652754 -410.80103 -232.97091 0 1782500 -232.9748 -232.9748 -20.867684 -39.653653 -22.811426 -0.13797461 -232.9748 0 1782600 -232.97512 -232.97512 -0.20592205 -1.5298432 -3.2730251 4.1851022 -232.97512 0 1782700 -232.97515 -232.97515 0.11192427 0.35450875 -0.49775965 0.47902371 -232.97515 0 1782800 -232.97515 -232.97515 0.40809667 0.68328553 0.14607628 0.39492819 -232.97515 0 1782900 -232.97515 -232.97515 -0.0058845236 -0.02904091 0.02416036 -0.012773021 -232.97515 0 1783000 -232.97515 -232.97515 -1.5160094e-05 -2.2733125e-05 -1.9957853e-05 -2.7893046e-06 -232.97515 0 1783023 -232.97515 -232.97515 1.9053329e-05 9.5810598e-06 0.00010967144 -6.2092518e-05 -232.97515 0 Loop time of 8.22758 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.970909679 -232.975154701 -232.975154701 Force two-norm initial, final = 0.947197 2.77293e-07 Force max component initial, final = 0.89895 2.39928e-07 Final line search alpha, max atom move = 1 2.39928e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7058 | 6.7058 | 6.7058 | 0.0 | 81.50 Neigh | 0.63669 | 0.63669 | 0.63669 | 0.0 | 7.74 Comm | 0.21211 | 0.21211 | 0.21211 | 0.0 | 2.58 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.01 Other | | 0.6717 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27600 ave 27600 max 27600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27600 Ave neighs/atom = 237.931 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 : 1783023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783023 -233.07819 -233.07819 -109.22795 109.32497 15.042283 -452.0511 -233.07819 0 1783100 -233.08346 -233.08346 12.464849 21.430269 2.8219158 13.142362 -233.08346 0 1783200 -233.08353 -233.08353 0.063159577 2.1883293 -1.6882887 -0.31056192 -233.08353 0 1783300 -233.08353 -233.08353 -0.24318147 0.041237819 -1.2190878 0.44830559 -233.08353 0 1783400 -233.08353 -233.08353 0.25934785 0.66931889 0.49961759 -0.39089294 -233.08353 0 1783500 -233.08353 -233.08353 0.0046538657 -0.091437771 0.2433351 -0.13793574 -233.08353 0 1783600 -233.08353 -233.08353 0.11777371 0.005979962 -0.011774146 0.35911532 -233.08353 0 1783700 -233.08353 -233.08353 -0.062374325 -0.001547638 -0.058177317 -0.12739802 -233.08353 0 1783800 -233.08353 -233.08353 0.0037745445 0.012051315 0.002094054 -0.0028217358 -233.08353 0 1783887 -233.08353 -233.08353 -0.00035051048 -0.0029005323 -0.0012711029 0.0031201037 -233.08353 0 Loop time of 12.0543 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.078187889 -233.083530593 -233.083530593 Force two-norm initial, final = 1.04252 9.73635e-06 Force max component initial, final = 0.988883 6.82604e-06 Final line search alpha, max atom move = 1 6.82604e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.277 | 10.277 | 10.277 | 0.0 | 85.26 Neigh | 0.55263 | 0.55263 | 0.55263 | 0.0 | 4.58 Comm | 0.29485 | 0.29485 | 0.29485 | 0.0 | 2.45 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0017514 | 0.0017514 | 0.0017514 | 0.0 | 0.01 Other | | 0.9277 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27655 ave 27655 max 27655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27655 Ave neighs/atom = 238.405 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783887 -233.19621 -233.19621 -117.46032 111.31756 24.390382 -488.08891 -233.19621 0 1783900 -233.20131 -233.20131 -37.859615 -62.13383 -11.211484 -40.23353 -233.20131 0 1784000 -233.20248 -233.20248 -1.5076625 -3.6207957 -0.7426053 -0.15958636 -233.20248 0 1784100 -233.20255 -233.20255 0.3833482 0.7746236 0.31429331 0.061127699 -233.20255 0 1784200 -233.20255 -233.20255 0.44138109 0.69389654 0.24064771 0.38959901 -233.20255 0 1784300 -233.20255 -233.20255 -0.0040971118 0.040276944 -0.044277462 -0.0082908171 -233.20255 0 1784400 -233.20255 -233.20255 0.00012580453 0.00012175135 0.00026565351 -9.9912675e-06 -233.20255 0 1784500 -233.20255 -233.20255 1.4551665e-05 1.2359762e-05 1.891778e-05 1.2377453e-05 -233.20255 0 1784600 -233.20255 -233.20255 8.664648e-09 4.9225816e-07 -4.7264532e-07 6.381105e-09 -233.20255 0 1784700 -233.20255 -233.20255 -1.234901e-08 9.4321766e-09 2.9520549e-08 -7.5999755e-08 -233.20255 0 1784800 -233.20255 -233.20255 -8.8619823e-09 -1.043949e-08 -5.0562535e-09 -1.1090203e-08 -233.20255 0 1784853 -233.20255 -233.20255 -7.7795095e-10 -1.262163e-09 -6.8760249e-10 -3.8408733e-10 -233.20255 0 Loop time of 13.5317 on 1 procs for 966 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.196207895 -233.202549973 -233.202549973 Force two-norm initial, final = 1.12293 4.6601e-12 Force max component initial, final = 1.06733 2.75846e-12 Final line search alpha, max atom move = 1 2.75846e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.618 | 11.618 | 11.618 | 0.0 | 85.86 Neigh | 0.7246 | 0.7246 | 0.7246 | 0.0 | 5.35 Comm | 0.33023 | 0.33023 | 0.33023 | 0.0 | 2.44 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.00 Modify | 0.038647 | 0.038647 | 0.038647 | 0.0 | 0.29 Other | | 0.8199 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27655 ave 27655 max 27655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27655 Ave neighs/atom = 238.405 Neighbor list builds = 131 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784853 -233.32115 -233.32115 -121.51122 103.16453 34.536415 -502.23462 -233.32115 0 1784900 -233.32784 -233.32784 4.6759825 44.291491 -65.464437 35.200894 -233.32784 0 1785000 -233.32811 -233.32811 -2.6538287 0.059336389 1.37916 -9.3999824 -233.32811 0 1785100 -233.32812 -233.32812 0.080394488 0.16404085 -0.10462265 0.18176527 -233.32812 0 1785200 -233.32812 -233.32812 -0.065933496 -0.093575026 -0.058476305 -0.045749157 -233.32812 0 1785300 -233.32812 -233.32812 -0.0019250269 -0.038775963 0.052720239 -0.019719357 -233.32812 0 1785387 -233.32812 -233.32812 1.4774648e-05 -0.00012114792 0.00013622816 2.9243704e-05 -233.32812 0 Loop time of 7.74966 on 1 procs for 534 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.321145448 -233.328124227 -233.328124227 Force two-norm initial, final = 1.15192 6.81913e-07 Force max component initial, final = 1.09785 2.97686e-07 Final line search alpha, max atom move = 1 2.97686e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3673 | 6.3673 | 6.3673 | 0.0 | 82.16 Neigh | 0.59361 | 0.59361 | 0.59361 | 0.0 | 7.66 Comm | 0.27402 | 0.27402 | 0.27402 | 0.0 | 3.54 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.041916 | 0.041916 | 0.041916 | 0.0 | 0.54 Other | | 0.4726 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27645 ave 27645 max 27645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27645 Ave neighs/atom = 238.319 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 : 1785387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785387 -233.4476 -233.4476 -122.76041 81.941179 46.008374 -496.23078 -233.4476 0 1785400 -233.45321 -233.45321 -20.78294 -18.843227 -56.606687 13.101094 -233.45321 0 1785500 -233.45447 -233.45447 -3.6068453 -4.5737882 -2.5803422 -3.6664055 -233.45447 0 1785600 -233.45453 -233.45453 4.3125387 1.9724254 3.0779947 7.8871961 -233.45453 0 1785700 -233.45454 -233.45454 -0.046269339 -0.070578145 -0.3177385 0.24950863 -233.45454 0 1785800 -233.45454 -233.45454 -0.54621533 -0.42671442 -0.14558678 -1.0663448 -233.45454 0 1785900 -233.45454 -233.45454 -0.018681963 -0.024400109 -0.029636091 -0.002009691 -233.45454 0 1786000 -233.45454 -233.45454 -0.0017756439 0.0007204983 -0.0047761967 -0.0012712332 -233.45454 0 1786100 -233.45454 -233.45454 -0.0085127086 -0.0084466004 -0.0093693655 -0.0077221598 -233.45454 0 1786200 -233.45454 -233.45454 -8.6145479e-07 -9.8764563e-07 -8.5019389e-07 -7.4652485e-07 -233.45454 0 1786300 -233.45454 -233.45454 -1.4772977e-08 -1.5060807e-08 -3.4181702e-09 -2.5839954e-08 -233.45454 0 1786387 -233.45454 -233.45454 -1.6328072e-09 -2.2702033e-09 -9.9644733e-10 -1.631771e-09 -233.45454 0 Loop time of 14.3785 on 1 procs for 1000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.447604325 -233.454539414 -233.454539414 Force two-norm initial, final = 1.13267 9.17087e-12 Force max component initial, final = 1.08431 4.95776e-12 Final line search alpha, max atom move = 1 4.95776e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.025 | 12.025 | 12.025 | 0.0 | 83.63 Neigh | 0.9702 | 0.9702 | 0.9702 | 0.0 | 6.75 Comm | 0.38625 | 0.38625 | 0.38625 | 0.0 | 2.69 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0020084 | 0.0020084 | 0.0020084 | 0.0 | 0.01 Other | | 0.9948 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27621 ave 27621 max 27621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27621 Ave neighs/atom = 238.112 Neighbor list builds = 189 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 : 1786387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786387 -233.56827 -233.56827 -115.42506 54.348876 63.701941 -464.32601 -233.56827 0 1786400 -233.57291 -233.57291 -86.915258 -76.228996 -75.335428 -109.18135 -233.57291 0 1786500 -233.57421 -233.57421 -26.635112 -17.248933 -29.315111 -33.341291 -233.57421 0 1786600 -233.57445 -233.57445 0.35724741 -3.0199077 -2.4860048 6.5776547 -233.57445 0 1786700 -233.57446 -233.57446 -0.70546993 0.83472759 -1.7329973 -1.2181401 -233.57446 0 1786800 -233.57446 -233.57446 0.21413252 0.46351083 -0.060616628 0.23950337 -233.57446 0 1786900 -233.57446 -233.57446 0.23523839 0.53014453 0.12964457 0.045926074 -233.57446 0 1787000 -233.57446 -233.57446 0.032468726 -0.0063994844 0.077195016 0.026610646 -233.57446 0 1787100 -233.57446 -233.57446 0.00058518649 -0.00011869923 0.0004739802 0.0014002785 -233.57446 0 1787145 -233.57446 -233.57446 0.0013284295 0.014375935 -0.016883307 0.0064926597 -233.57446 0 Loop time of 11.5432 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.568269872 -233.574458626 -233.574458626 Force two-norm initial, final = 1.05833 5.10056e-05 Force max component initial, final = 1.01422 3.68649e-05 Final line search alpha, max atom move = 1 3.68649e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1815 | 9.1815 | 9.1815 | 0.0 | 79.54 Neigh | 1.2886 | 1.2886 | 1.2886 | 0.0 | 11.16 Comm | 0.34932 | 0.34932 | 0.34932 | 0.0 | 3.03 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0015256 | 0.0015256 | 0.0015256 | 0.0 | 0.01 Other | | 0.7219 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27618 ave 27618 max 27618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27618 Ave neighs/atom = 238.086 Neighbor list builds = 247 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787145 -233.67486 -233.67486 -102.34789 14.767647 83.516223 -405.32754 -233.67486 0 1787200 -233.67944 -233.67944 -12.170713 -27.149822 -12.96804 3.6057224 -233.67944 0 1787300 -233.67963 -233.67963 -0.080431572 4.9791612 -8.3263366 3.1058807 -233.67963 0 1787400 -233.67963 -233.67963 0.075876129 0.28623963 -1.2665642 1.207953 -233.67963 0 1787500 -233.67963 -233.67963 0.0799188 0.010695872 0.025090277 0.20397025 -233.67963 0 1787600 -233.67963 -233.67963 -0.036872064 -0.19240111 -0.20984493 0.29162984 -233.67963 0 1787700 -233.67963 -233.67963 0.00082296576 -5.0414966e-05 0.0018274178 0.00069189444 -233.67963 0 1787800 -233.67963 -233.67963 6.1959858e-05 -0.0009666591 0.00071089772 0.00044164095 -233.67963 0 1787813 -233.67963 -233.67963 4.2911073e-05 -0.00029813287 -0.00036282894 0.00078969502 -233.67963 0 Loop time of 9.51621 on 1 procs for 668 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 = -233.674859776 -233.679630806 -233.679630806 Force two-norm initial, final = 0.928623 2.02223e-06 Force max component initial, final = 0.885055 1.72466e-06 Final line search alpha, max atom move = 1 1.72466e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9346 | 7.9346 | 7.9346 | 0.0 | 83.38 Neigh | 0.5319 | 0.5319 | 0.5319 | 0.0 | 5.59 Comm | 0.30992 | 0.30992 | 0.30992 | 0.0 | 3.26 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 0.01 Other | | 0.7381 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27607 ave 27607 max 27607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27607 Ave neighs/atom = 237.991 Neighbor list builds = 110 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787813 -233.75917 -233.75917 -80.426308 -30.845485 105.0015 -315.43494 -233.75917 0 1787900 -233.76205 -233.76205 -4.2681808 -6.0155775 -8.3125424 1.5235776 -233.76205 0 1788000 -233.76212 -233.76212 3.6995994 3.6062887 5.4734008 2.0191086 -233.76212 0 1788100 -233.76212 -233.76212 0.2241022 0.37122834 -0.038137749 0.33921601 -233.76212 0 1788200 -233.76212 -233.76212 0.024968001 0.037826695 -0.062736829 0.099814138 -233.76212 0 1788300 -233.76212 -233.76212 0.001250897 -0.00039219345 -0.0025682217 0.0067131062 -233.76212 0 1788400 -233.76212 -233.76212 5.7954883e-05 0.00013479871 0.00010490582 -6.5839885e-05 -233.76212 0 1788500 -233.76212 -233.76212 6.9484947e-06 6.6297511e-06 9.4023739e-06 4.813359e-06 -233.76212 0 1788600 -233.76212 -233.76212 -7.5030013e-10 4.6711297e-10 -6.3308652e-09 3.6128518e-09 -233.76212 0 1788636 -233.76212 -233.76212 5.8500179e-08 2.2744066e-08 8.082312e-08 7.1933349e-08 -233.76212 0 Loop time of 11.6464 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.75916799 -233.762121447 -233.762121447 Force two-norm initial, final = 0.74768 2.41889e-10 Force max component initial, final = 0.688577 1.7637e-10 Final line search alpha, max atom move = 1 1.7637e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9822 | 9.9822 | 9.9822 | 0.0 | 85.71 Neigh | 0.67893 | 0.67893 | 0.67893 | 0.0 | 5.83 Comm | 0.34731 | 0.34731 | 0.34731 | 0.0 | 2.98 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.0016601 | 0.0016601 | 0.0016601 | 0.0 | 0.01 Other | | 0.6359 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27615 ave 27615 max 27615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27615 Ave neighs/atom = 238.06 Neighbor list builds = 123 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 : 1788636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788636 -233.81483 -233.81483 -53.153828 -80.786942 126.93973 -205.61427 -233.81483 0 1788700 -233.81611 -233.81611 2.2922186 1.7396127 4.4854094 0.65163373 -233.81611 0 1788800 -233.81614 -233.81614 0.6553065 0.39981148 1.1696048 0.39650327 -233.81614 0 1788900 -233.81614 -233.81614 -0.31835046 -0.75714769 0.16528393 -0.36318761 -233.81614 0 1789000 -233.81614 -233.81614 0.016914624 0.059291986 0.089294524 -0.097842637 -233.81614 0 1789100 -233.81614 -233.81614 -0.0093236392 0.0049737949 0.023242106 -0.056186819 -233.81614 0 1789200 -233.81614 -233.81614 0.00031687509 0.0028772884 -0.0010521158 -0.00087454726 -233.81614 0 1789300 -233.81614 -233.81614 3.3332575e-05 2.0334858e-05 4.554643e-05 3.4116436e-05 -233.81614 0 1789400 -233.81614 -233.81614 4.8629015e-08 1.7129118e-08 2.6310474e-07 -1.3434681e-07 -233.81614 0 1789500 -233.81614 -233.81614 -1.6001435e-10 -2.3122798e-09 -3.3422822e-10 2.1664649e-09 -233.81614 0 1789520 -233.81614 -233.81614 1.5540241e-10 5.3483327e-10 -7.8113818e-10 7.1251215e-10 -233.81614 0 Loop time of 11.9838 on 1 procs for 884 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.814829445 -233.816140756 -233.816140756 Force two-norm initial, final = 0.566948 3.48741e-12 Force max component initial, final = 0.448751 1.70424e-12 Final line search alpha, max atom move = 1 1.70424e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.626 | 10.626 | 10.626 | 0.0 | 88.67 Neigh | 0.24867 | 0.24867 | 0.24867 | 0.0 | 2.08 Comm | 0.36879 | 0.36879 | 0.36879 | 0.0 | 3.08 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.0017459 | 0.0017459 | 0.0017459 | 0.0 | 0.01 Other | | 0.7382 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27607 ave 27607 max 27607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27607 Ave neighs/atom = 237.991 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 : 1789520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789520 -233.83913 -233.83913 -23.446024 -126.44298 144.0604 -87.955497 -233.83913 0 1789600 -233.83945 -233.83945 -0.65568872 -1.863882 -1.6650629 1.5618787 -233.83945 0 1789700 -233.83946 -233.83946 -0.16638027 -0.34800248 0.01144748 -0.16258582 -233.83946 0 1789800 -233.83946 -233.83946 -0.21476964 0.32691871 -0.49028046 -0.48094715 -233.83946 0 1789900 -233.83946 -233.83946 0.0086070664 0.04262232 0.015102835 -0.031903956 -233.83946 0 1790000 -233.83946 -233.83946 -0.04952913 -0.11217334 -0.21288888 0.17647483 -233.83946 0 1790100 -233.83946 -233.83946 -0.010566509 -0.011696835 -0.017524969 -0.0024777228 -233.83946 0 1790200 -233.83946 -233.83946 -0.0020419928 -0.0025366172 -0.0021783265 -0.0014110346 -233.83946 0 1790300 -233.83946 -233.83946 1.2871237e-08 -7.9175272e-07 2.786732e-06 -1.9563656e-06 -233.83946 0 1790400 -233.83946 -233.83946 -1.4737431e-10 1.7222215e-08 1.1499627e-08 -2.9163965e-08 -233.83946 0 1790484 -233.83946 -233.83946 -8.9209916e-10 -2.8304745e-10 -1.5577711e-09 -8.3547896e-10 -233.83946 0 Loop time of 13.1543 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.839129732 -233.83945616 -233.83945616 Force two-norm initial, final = 0.462934 4.39187e-12 Force max component initial, final = 0.314368 3.3983e-12 Final line search alpha, max atom move = 1 3.3983e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.48 | 11.48 | 11.48 | 0.0 | 87.27 Neigh | 0.32122 | 0.32122 | 0.32122 | 0.0 | 2.44 Comm | 0.32129 | 0.32129 | 0.32129 | 0.0 | 2.44 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0020044 | 0.0020044 | 0.0020044 | 0.0 | 0.02 Other | | 1.029 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27612 ave 27612 max 27612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27612 Ave neighs/atom = 238.034 Neighbor list builds = 53 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 : 1790484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790484 -233.83388 -233.83388 8.4471803 -159.38997 159.70835 25.023165 -233.83388 0 1790500 -233.83401 -233.83401 -0.274484 -0.34875577 -0.90027993 0.42558369 -233.83401 0 1790600 -233.83402 -233.83402 0.58465724 0.37291697 0.48995267 0.89110206 -233.83402 0 1790700 -233.83402 -233.83402 -0.13136042 0.052421959 -0.27291314 -0.17359007 -233.83402 0 1790800 -233.83402 -233.83402 -0.10867531 0.0082829151 -0.22638677 -0.10792206 -233.83402 0 1790900 -233.83402 -233.83402 -0.08929726 -0.11596262 -0.12922451 -0.022704655 -233.83402 0 1791000 -233.83402 -233.83402 -0.0014544478 -0.079061917 0.038235703 0.036462871 -233.83402 0 1791100 -233.83402 -233.83402 0.027252793 -0.13907909 0.071632895 0.14920457 -233.83402 0 1791200 -233.83402 -233.83402 0.0023451331 -0.00020361229 0.0039037397 0.0033352719 -233.83402 0 1791300 -233.83402 -233.83402 -6.0598921e-05 -6.1887604e-05 -0.0001052451 -1.4664058e-05 -233.83402 0 1791400 -233.83402 -233.83402 5.0179874e-09 -1.5715368e-07 1.5727277e-07 1.4934877e-08 -233.83402 0 1791500 -233.83402 -233.83402 1.0751477e-08 5.2770153e-08 -3.8522501e-08 1.8006779e-08 -233.83402 0 1791548 -233.83402 -233.83402 -1.0655787e-09 3.8234701e-10 3.1640915e-10 -3.8954922e-09 -233.83402 0 Loop time of 14.1797 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.833877941 -233.834021131 -233.834021131 Force two-norm initial, final = 0.495796 1.01049e-11 Force max component initial, final = 0.348495 8.50017e-12 Final line search alpha, max atom move = 1 8.50017e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.856 | 12.856 | 12.856 | 0.0 | 90.67 Neigh | 0.042283 | 0.042283 | 0.042283 | 0.0 | 0.30 Comm | 0.39292 | 0.39292 | 0.39292 | 0.0 | 2.77 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.022531 | 0.022531 | 0.022531 | 0.0 | 0.16 Other | | 0.8653 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27612 ave 27612 max 27612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27612 Ave neighs/atom = 238.034 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 : 1791548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791548 -233.80486 -233.80486 30.35987 -183.04685 158.57748 115.54899 -233.80486 0 1791600 -233.80535 -233.80535 -0.32199223 -6.1430675 6.1449806 -0.96788977 -233.80535 0 1791700 -233.80536 -233.80536 0.079441863 0.18044426 0.033093941 0.024787386 -233.80536 0 1791800 -233.80536 -233.80536 0.13470339 0.27605873 0.17878336 -0.050731931 -233.80536 0 1791900 -233.80536 -233.80536 0.13276243 -0.2651883 0.48465223 0.17882337 -233.80536 0 1792000 -233.80536 -233.80536 -0.00098160313 -0.0011459706 -0.0016109081 -0.00018793074 -233.80536 0 1792100 -233.80536 -233.80536 -3.7932351e-05 -7.691224e-06 -0.00020081081 9.4704978e-05 -233.80536 0 1792200 -233.80536 -233.80536 -5.7325969e-07 -3.3620984e-07 -1.588898e-06 2.0532879e-07 -233.80536 0 1792300 -233.80536 -233.80536 3.4291615e-09 2.8730297e-07 -2.0117998e-07 -7.5835503e-08 -233.80536 0 1792400 -233.80536 -233.80536 -2.7405609e-09 -2.2994115e-09 -2.6497228e-09 -3.2725485e-09 -233.80536 0 1792415 -233.80536 -233.80536 1.0156874e-08 1.4085294e-08 7.4501343e-09 8.9351949e-09 -233.80536 0 Loop time of 11.7054 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.804860348 -233.805362427 -233.805362427 Force two-norm initial, final = 0.588847 4.10858e-11 Force max component initial, final = 0.399429 3.07482e-11 Final line search alpha, max atom move = 1 3.07482e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.386 | 10.386 | 10.386 | 0.0 | 88.73 Neigh | 0.19759 | 0.19759 | 0.19759 | 0.0 | 1.69 Comm | 0.21283 | 0.21283 | 0.21283 | 0.0 | 1.82 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.022116 | 0.022116 | 0.022116 | 0.0 | 0.19 Other | | 0.8862 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27605 ave 27605 max 27605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27605 Ave neighs/atom = 237.974 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 : 1792415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792415 -233.84494 -233.84494 -41.519213 -1.8398137 32.038344 -154.75617 -233.84494 0 1792500 -233.84563 -233.84563 0.86031351 1.6728131 1.2072183 -0.29909082 -233.84563 0 1792600 -233.84564 -233.84564 0.035884686 0.18246943 0.28444479 -0.35926016 -233.84564 0 1792700 -233.84564 -233.84564 -0.82917128 -0.94952262 -0.7418045 -0.79618673 -233.84564 0 1792800 -233.84564 -233.84564 -9.1947629e-05 -0.022137778 0.020599598 0.0012623368 -233.84564 0 1792900 -233.84564 -233.84564 1.627294e-06 0.00012371596 0.00021299976 -0.00033183384 -233.84564 0 1793000 -233.84564 -233.84564 -1.5527735e-07 2.8318947e-07 -5.1399521e-07 -2.350263e-07 -233.84564 0 1793031 -233.84564 -233.84564 -1.1854555e-07 -6.6016261e-07 -6.9706538e-07 1.0015914e-06 -233.84564 0 Loop time of 8.53457 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.844936366 -233.845641448 -233.845641448 Force two-norm initial, final = 0.354493 3.06478e-09 Force max component initial, final = 0.33772 2.18592e-09 Final line search alpha, max atom move = 1 2.18592e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5523 | 7.5523 | 7.5523 | 0.0 | 88.49 Neigh | 0.32888 | 0.32888 | 0.32888 | 0.0 | 3.85 Comm | 0.22142 | 0.22142 | 0.22142 | 0.0 | 2.59 Output | 0.02062 | 0.02062 | 0.02062 | 0.0 | 0.24 Modify | 0.021514 | 0.021514 | 0.021514 | 0.0 | 0.25 Other | | 0.3898 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27612 ave 27612 max 27612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27612 Ave neighs/atom = 238.034 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 : 1793031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793031 -233.80619 -233.80619 41.081294 -195.84576 165.38556 153.70409 -233.80619 0 1793100 -233.80697 -233.80697 -0.86140135 -2.5592934 1.4877203 -1.512631 -233.80697 0 1793200 -233.80698 -233.80698 -0.42776102 -1.1658322 -0.18527331 0.067822448 -233.80698 0 1793300 -233.80698 -233.80698 -0.086344731 -0.34198217 -0.18116121 0.26410918 -233.80698 0 1793400 -233.80698 -233.80698 -0.00027153288 -0.0016284718 0.0014396962 -0.00062582302 -233.80698 0 1793500 -233.80698 -233.80698 -2.2868088e-07 2.0081059e-07 -1.0326222e-06 1.4576897e-07 -233.80698 0 1793600 -233.80698 -233.80698 -5.6580948e-09 -9.1403392e-09 -3.7455757e-09 -4.0883696e-09 -233.80698 0 1793658 -233.80698 -233.80698 -1.2825604e-09 -9.4749329e-10 7.0415509e-11 -2.9706033e-09 -233.80698 0 Loop time of 8.65281 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.806191242 -233.806980498 -233.806980498 Force two-norm initial, final = 0.657315 1.46759e-11 Force max component initial, final = 0.427346 6.48152e-12 Final line search alpha, max atom move = 1 6.48152e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5628 | 7.5628 | 7.5628 | 0.0 | 87.40 Neigh | 0.30215 | 0.30215 | 0.30215 | 0.0 | 3.49 Comm | 0.23823 | 0.23823 | 0.23823 | 0.0 | 2.75 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 0.01 Other | | 0.5481 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27636 ave 27636 max 27636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27636 Ave neighs/atom = 238.241 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 : 1793658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793658 -233.75805 -233.75805 46.652533 -195.88482 148.56014 187.28228 -233.75805 0 1793700 -233.75908 -233.75908 0.70534382 3.0133476 -1.733659 0.83634289 -233.75908 0 1793800 -233.75914 -233.75914 1.7402003 0.72616208 -3.2249257 7.7193644 -233.75914 0 1793900 -233.75914 -233.75914 0.73086703 0.55425417 1.7539005 -0.11555358 -233.75914 0 1794000 -233.75914 -233.75914 0.0224093 -0.086199426 -0.12793885 0.28136618 -233.75914 0 1794100 -233.75914 -233.75914 -0.031047877 -0.030903082 -0.038405582 -0.023834967 -233.75914 0 1794157 -233.75914 -233.75914 -0.0016770692 0.0056443325 4.2792969e-05 -0.010718333 -233.75914 0 Loop time of 7.24865 on 1 procs for 499 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 = -233.758052031 -233.759142795 -233.759142795 Force two-norm initial, final = 0.681894 2.69401e-05 Force max component initial, final = 0.427473 2.3388e-05 Final line search alpha, max atom move = 1 2.3388e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.187 | 6.187 | 6.187 | 0.0 | 85.35 Neigh | 0.27627 | 0.27627 | 0.27627 | 0.0 | 3.81 Comm | 0.21181 | 0.21181 | 0.21181 | 0.0 | 2.92 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.01 Other | | 0.5723 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27802 ave 27802 max 27802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27802 Ave neighs/atom = 239.672 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 : 1794157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794157 -233.70829 -233.70829 48.99025 -177.98662 129.05196 195.90541 -233.70829 0 1794200 -233.70939 -233.70939 0.21600204 -5.4220223 -3.3208727 9.390901 -233.70939 0 1794300 -233.70943 -233.70943 1.2272642 0.50019663 1.532446 1.6491501 -233.70943 0 1794400 -233.70943 -233.70943 0.015764047 0.0022387066 0.0089250355 0.0361284 -233.70943 0 1794500 -233.70943 -233.70943 -0.00041988365 -0.00064430385 0.00063126574 -0.0012466129 -233.70943 0 1794600 -233.70943 -233.70943 -1.5497169e-06 -4.1904138e-05 3.6187365e-05 1.0676225e-06 -233.70943 0 1794622 -233.70943 -233.70943 -4.0424915e-05 -4.7604717e-05 -4.2446286e-05 -3.1223743e-05 -233.70943 0 Loop time of 7.26175 on 1 procs for 465 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.708294418 -233.709434286 -233.709434286 Force two-norm initial, final = 0.651132 1.59541e-07 Force max component initial, final = 0.427566 1.0394e-07 Final line search alpha, max atom move = 1 1.0394e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.252 | 6.252 | 6.252 | 0.0 | 86.10 Neigh | 0.44454 | 0.44454 | 0.44454 | 0.0 | 6.12 Comm | 0.11441 | 0.11441 | 0.11441 | 0.0 | 1.58 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0014043 | 0.0014043 | 0.0014043 | 0.0 | 0.02 Other | | 0.4492 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27814 ave 27814 max 27814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27814 Ave neighs/atom = 239.776 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794622 -233.66278 -233.66278 46.01012 -148.01234 105.18245 180.86026 -233.66278 0 1794700 -233.66372 -233.66372 1.322147 1.367069 1.3311372 1.2682348 -233.66372 0 1794800 -233.66373 -233.66373 0.46069106 0.71961828 0.032547042 0.62990787 -233.66373 0 1794900 -233.66373 -233.66373 0.059615485 0.071036465 0.14862686 -0.040816871 -233.66373 0 1795000 -233.66373 -233.66373 0.013876477 0.0011725665 0.030145316 0.010311549 -233.66373 0 1795100 -233.66373 -233.66373 4.6209233e-08 -0.0031852194 0.0038444197 -0.00065906168 -233.66373 0 1795176 -233.66373 -233.66373 0.00044345319 0.00012485384 0.00089221783 0.00031328789 -233.66373 0 Loop time of 7.71622 on 1 procs for 554 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.662780643 -233.663727244 -233.663727244 Force two-norm initial, final = 0.567607 2.11118e-06 Force max component initial, final = 0.394777 1.94746e-06 Final line search alpha, max atom move = 1 1.94746e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6972 | 6.6972 | 6.6972 | 0.0 | 86.79 Neigh | 0.22582 | 0.22582 | 0.22582 | 0.0 | 2.93 Comm | 0.24646 | 0.24646 | 0.24646 | 0.0 | 3.19 Output | 0.02055 | 0.02055 | 0.02055 | 0.0 | 0.27 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.01 Other | | 0.525 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27810 ave 27810 max 27810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27810 Ave neighs/atom = 239.741 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 : 1795176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795176 -233.62592 -233.62592 34.669177 -116.34088 78.963957 141.38445 -233.62592 0 1795200 -233.62645 -233.62645 -52.685895 -55.999164 -65.903231 -36.155291 -233.62645 0 1795300 -233.62652 -233.62652 -0.97762944 -1.5501744 -1.3601823 -0.022531609 -233.62652 0 1795400 -233.62652 -233.62652 0.0077235109 -0.016185112 -0.098742541 0.13809819 -233.62652 0 1795500 -233.62652 -233.62652 0.028053182 0.025199264 0.0011830265 0.057777254 -233.62652 0 1795590 -233.62652 -233.62652 -0.00085004419 -0.018003578 0.014009273 0.0014441724 -233.62652 0 Loop time of 6.01113 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 = -233.625915163 -233.626521097 -233.626521097 Force two-norm initial, final = 0.442196 5.02329e-05 Force max component initial, final = 0.308646 3.93124e-05 Final line search alpha, max atom move = 1 3.93124e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1177 | 5.1177 | 5.1177 | 0.0 | 85.14 Neigh | 0.3622 | 0.3622 | 0.3622 | 0.0 | 6.03 Comm | 0.17106 | 0.17106 | 0.17106 | 0.0 | 2.85 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.021245 | 0.021245 | 0.021245 | 0.0 | 0.35 Other | | 0.3388 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27825 ave 27825 max 27825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27825 Ave neighs/atom = 239.871 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795590 -233.60054 -233.60054 24.441812 -75.785368 52.194968 96.915836 -233.60054 0 1795600 -233.60077 -233.60077 0.85121279 -8.127796 -3.482869 14.164303 -233.60077 0 1795700 -233.60083 -233.60083 -1.4543058 -1.8769979 -1.5166193 -0.96930034 -233.60083 0 1795800 -233.60083 -233.60083 -0.10496009 -0.45644829 -0.38777445 0.52934246 -233.60083 0 1795900 -233.60083 -233.60083 0.038075331 -0.10190908 0.046559836 0.16957523 -233.60083 0 1796000 -233.60083 -233.60083 -0.030938135 0.062297994 0.043602041 -0.19871444 -233.60083 0 1796100 -233.60083 -233.60083 -0.0012447662 0.010289315 0.0088409843 -0.022864598 -233.60083 0 1796165 -233.60083 -233.60083 0.013500795 -0.0042531594 -0.0032050262 0.04796057 -233.60083 0 Loop time of 7.99779 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.600536533 -233.600830931 -233.600830931 Force two-norm initial, final = 0.29669 0.000105642 Force max component initial, final = 0.211589 0.000104705 Final line search alpha, max atom move = 1 0.000104705 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9281 | 6.9281 | 6.9281 | 0.0 | 86.62 Neigh | 0.19947 | 0.19947 | 0.19947 | 0.0 | 2.49 Comm | 0.13686 | 0.13686 | 0.13686 | 0.0 | 1.71 Output | 0.020668 | 0.020668 | 0.020668 | 0.0 | 0.26 Modify | 0.021572 | 0.021572 | 0.021572 | 0.0 | 0.27 Other | | 0.6912 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27843 ave 27843 max 27843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27843 Ave neighs/atom = 240.026 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 : 1796165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796165 -233.58865 -233.58865 11.917255 -33.172035 24.336934 44.586868 -233.58865 0 1796200 -233.58871 -233.58871 0.75709419 2.9443435 -1.2498467 0.57678581 -233.58871 0 1796300 -233.58871 -233.58871 0.27611543 0.15072246 -0.82311528 1.5007391 -233.58871 0 1796400 -233.58871 -233.58871 -0.058965453 0.26462656 -0.42320062 -0.018322292 -233.58871 0 1796500 -233.58871 -233.58871 0.19625082 -0.040686873 0.35196894 0.27747039 -233.58871 0 1796600 -233.58871 -233.58871 0.00010763101 0.001925309 0.0019628109 -0.0035652268 -233.58871 0 1796700 -233.58871 -233.58871 0.0062393947 0.0030089018 0.012315074 0.0033942083 -233.58871 0 1796800 -233.58871 -233.58871 6.2682618e-05 -5.5782106e-05 0.00011887398 0.00012495598 -233.58871 0 1796900 -233.58871 -233.58871 9.7554787e-06 1.1851755e-05 1.1346554e-05 6.0681267e-06 -233.58871 0 1796930 -233.58871 -233.58871 -4.2563794e-07 -4.5753616e-07 -5.1373471e-07 -3.0564296e-07 -233.58871 0 Loop time of 10.3684 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.588647143 -233.588714463 -233.588714463 Force two-norm initial, final = 0.135069 2.22644e-09 Force max component initial, final = 0.0973501 1.12168e-09 Final line search alpha, max atom move = 1 1.12168e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3129 | 9.3129 | 9.3129 | 0.0 | 89.82 Neigh | 0.13502 | 0.13502 | 0.13502 | 0.0 | 1.30 Comm | 0.32446 | 0.32446 | 0.32446 | 0.0 | 3.13 Output | 0.016755 | 0.016755 | 0.016755 | 0.0 | 0.16 Modify | 0.021939 | 0.021939 | 0.021939 | 0.0 | 0.21 Other | | 0.5573 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27865 ave 27865 max 27865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27865 Ave neighs/atom = 240.216 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 : 1796930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796930 -233.59099 -233.59099 -0.5551579 10.265288 -3.2273042 -8.7034575 -233.59099 0 1797000 -233.591 -233.591 1.2556145 1.3045076 2.2033693 0.2589668 -233.591 0 1797100 -233.591 -233.591 -0.77046204 -0.99646676 -1.0015777 -0.31334169 -233.591 0 1797200 -233.591 -233.591 0.010861946 -0.019263999 0.61502961 -0.56317977 -233.591 0 1797300 -233.591 -233.591 -0.077811104 0.42450012 0.11650785 -0.77444128 -233.591 0 1797400 -233.591 -233.591 -0.012955046 -0.0074126684 -0.0022167398 -0.02923573 -233.591 0 1797486 -233.591 -233.591 0.0087429097 0.0056860204 0.016601752 0.0039409568 -233.591 0 Loop time of 7.58457 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.590986372 -233.590997652 -233.590997652 Force two-norm initial, final = 0.0317378 3.93211e-05 Force max component initial, final = 0.0224137 3.62492e-05 Final line search alpha, max atom move = 1 3.62492e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8358 | 6.8358 | 6.8358 | 0.0 | 90.13 Neigh | 0.14259 | 0.14259 | 0.14259 | 0.0 | 1.88 Comm | 0.18712 | 0.18712 | 0.18712 | 0.0 | 2.47 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.01 Other | | 0.4177 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 1797486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797486 -233.60752 -233.60752 -15.455121 47.9875 -31.911543 -62.441321 -233.60752 0 1797500 -233.60761 -233.60761 1.6486047 -19.157999 6.8090878 17.294725 -233.60761 0 1797600 -233.60763 -233.60763 -0.12002618 -2.4715798 3.5007659 -1.3892646 -233.60763 0 1797700 -233.60764 -233.60764 0.012169868 0.0033694878 0.18889143 -0.15575131 -233.60764 0 1797800 -233.60764 -233.60764 0.048780657 0.020704366 0.066807858 0.058829747 -233.60764 0 1797900 -233.60764 -233.60764 -2.3379021e-05 3.2490889e-05 -2.897753e-06 -9.9730198e-05 -233.60764 0 1798000 -233.60764 -233.60764 -4.4804449e-07 -7.6929694e-07 6.0172412e-07 -1.1765607e-06 -233.60764 0 1798100 -233.60764 -233.60764 -2.0967539e-08 1.2383132e-08 -8.4002014e-08 8.7162646e-09 -233.60764 0 1798113 -233.60764 -233.60764 -6.0623083e-09 1.8312544e-08 -3.127344e-08 -5.2260292e-09 -233.60764 0 Loop time of 8.5273 on 1 procs for 627 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 = -233.607516881 -233.607638191 -233.607638191 Force two-norm initial, final = 0.188653 8.06177e-11 Force max component initial, final = 0.136337 6.82836e-11 Final line search alpha, max atom move = 1 6.82836e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6014 | 7.6014 | 7.6014 | 0.0 | 89.14 Neigh | 0.13792 | 0.13792 | 0.13792 | 0.0 | 1.62 Comm | 0.19473 | 0.19473 | 0.19473 | 0.0 | 2.28 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.01 Other | | 0.5917 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27859 ave 27859 max 27859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27859 Ave neighs/atom = 240.164 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 : 1798113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798113 -233.63691 -233.63691 -31.195257 85.486969 -60.711453 -118.36129 -233.63691 0 1798200 -233.63729 -233.63729 0.51023537 0.55498625 0.52583743 0.44988244 -233.63729 0 1798300 -233.6373 -233.6373 0.4649912 -0.17144539 0.82370117 0.74271783 -233.6373 0 1798400 -233.6373 -233.6373 0.16654241 0.10701052 0.42819974 -0.035583021 -233.6373 0 1798500 -233.6373 -233.6373 0.021626704 0.014414502 0.04526363 0.0052019804 -233.6373 0 1798600 -233.6373 -233.6373 0.00014628249 0.00017133021 0.00011180683 0.00015571044 -233.6373 0 1798700 -233.6373 -233.6373 7.3493561e-06 2.7166734e-05 2.5698082e-05 -3.0816747e-05 -233.6373 0 1798800 -233.6373 -233.6373 1.4883305e-07 2.1303037e-07 -3.8427892e-08 2.7189667e-07 -233.6373 0 1798900 -233.6373 -233.6373 -1.4827597e-10 2.4941828e-09 1.5384995e-09 -4.4775102e-09 -233.6373 0 1799000 -233.6373 -233.6373 2.08188e-09 1.0170961e-09 3.080348e-09 2.1481959e-09 -233.6373 0 1799015 -233.6373 -233.6373 3.3684813e-09 -4.1009296e-09 7.8448679e-09 6.3615056e-09 -233.6373 0 Loop time of 12.4336 on 1 procs for 902 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.636909852 -233.637300179 -233.637300179 Force two-norm initial, final = 0.35047 2.52671e-11 Force max component initial, final = 0.258424 1.7128e-11 Final line search alpha, max atom move = 1 1.7128e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.202 | 11.202 | 11.202 | 0.0 | 90.09 Neigh | 0.26397 | 0.26397 | 0.26397 | 0.0 | 2.12 Comm | 0.31377 | 0.31377 | 0.31377 | 0.0 | 2.52 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.022241 | 0.022241 | 0.022241 | 0.0 | 0.18 Other | | 0.6316 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27855 ave 27855 max 27855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27855 Ave neighs/atom = 240.129 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 : 1799015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799015 -233.67691 -233.67691 -40.747557 117.62324 -84.764467 -155.10145 -233.67691 0 1799100 -233.6776 -233.6776 0.37379752 2.7178235 0.96548506 -2.561916 -233.6776 0 1799200 -233.67762 -233.67762 0.12086821 0.010957087 0.044984965 0.30666258 -233.67762 0 1799300 -233.67762 -233.67762 -0.34071596 0.090333115 -0.94383758 -0.16864342 -233.67762 0 1799400 -233.67762 -233.67762 0.78094668 0.70992536 0.79360737 0.83930731 -233.67762 0 1799500 -233.67762 -233.67762 -0.025171552 -0.036248335 0.21982675 -0.25909307 -233.67762 0 1799600 -233.67762 -233.67762 -0.035311932 -0.055404834 -0.087453126 0.036922164 -233.67762 0 1799700 -233.67762 -233.67762 0.015722603 0.0057237632 0.018825045 0.022619002 -233.67762 0 1799800 -233.67762 -233.67762 5.4975952e-05 0.00019128928 -0.00010734047 8.0979046e-05 -233.67762 0 1799900 -233.67762 -233.67762 1.8146204e-06 2.7982802e-06 2.9937648e-06 -3.4818382e-07 -233.67762 0 1799975 -233.67762 -233.67762 7.0039247e-10 1.675162e-09 2.5454916e-09 -2.1194762e-09 -233.67762 0 Loop time of 13.5765 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.676908506 -233.677620139 -233.677620139 Force two-norm initial, final = 0.470651 2.09734e-11 Force max component initial, final = 0.338613 5.69535e-12 Final line search alpha, max atom move = 1 5.69535e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.711 | 11.711 | 11.711 | 0.0 | 86.26 Neigh | 0.53445 | 0.53445 | 0.53445 | 0.0 | 3.94 Comm | 0.30533 | 0.30533 | 0.30533 | 0.0 | 2.25 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.0019052 | 0.0019052 | 0.0019052 | 0.0 | 0.01 Other | | 1.024 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27881 ave 27881 max 27881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27881 Ave neighs/atom = 240.353 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 : 1799975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799975 -233.72413 -233.72413 -47.464189 148.23107 -108.84165 -181.78199 -233.72413 0 1800000 -233.725 -233.725 -7.9393045 12.159568 -29.923926 -6.053555 -233.725 0 1800100 -233.72511 -233.72511 -1.8678028 -5.6623482 -1.560167 1.6191067 -233.72511 0 1800200 -233.72513 -233.72513 -0.28201166 -0.35121063 -0.19497917 -0.29984518 -233.72513 0 1800300 -233.72513 -233.72513 -0.040984353 0.125267 0.06589914 -0.3141192 -233.72513 0 1800400 -233.72513 -233.72513 -0.074074016 -0.061395098 -0.19415317 0.033326222 -233.72513 0 1800500 -233.72513 -233.72513 -0.007857857 -0.026749643 -0.0075431554 0.010719228 -233.72513 0 1800600 -233.72513 -233.72513 0.0049331566 -0.0006472357 -0.0010224739 0.016469179 -233.72513 0 1800700 -233.72513 -233.72513 7.9565046e-06 3.2629395e-05 -7.7476637e-05 6.8716756e-05 -233.72513 0 1800800 -233.72513 -233.72513 -1.9271978e-08 -2.8062583e-08 -2.6055689e-08 -3.6976621e-09 -233.72513 0 1800900 -233.72513 -233.72513 -4.5224939e-09 -2.6077786e-09 -4.0149052e-09 -6.9447978e-09 -233.72513 0 1800990 -233.72513 -233.72513 2.4613295e-09 1.4169017e-09 3.7359451e-09 2.2311417e-09 -233.72513 0 Loop time of 14.4752 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.724128125 -233.725128928 -233.725128928 Force two-norm initial, final = 0.57258 1.04161e-11 Force max component initial, final = 0.396819 8.1556e-12 Final line search alpha, max atom move = 1 8.1556e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.48 | 12.48 | 12.48 | 0.0 | 86.22 Neigh | 0.74303 | 0.74303 | 0.74303 | 0.0 | 5.13 Comm | 0.38749 | 0.38749 | 0.38749 | 0.0 | 2.68 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.022452 | 0.022452 | 0.022452 | 0.0 | 0.16 Other | | 0.842 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 Neighbor list builds = 138 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800990 -233.77391 -233.77391 -50.25734 175.4358 -131.16035 -195.04747 -233.77391 0 1801000 -233.77478 -233.77478 -79.238636 -29.03691 -132.80804 -75.870962 -233.77478 0 1801100 -233.77506 -233.77506 -0.60533392 -0.97247208 -0.58416758 -0.25936211 -233.77506 0 1801200 -233.77506 -233.77506 0.37830697 0.24448122 0.56126402 0.32917568 -233.77506 0 1801300 -233.77506 -233.77506 -0.009392755 0.048604891 -0.033739304 -0.043043852 -233.77506 0 1801400 -233.77506 -233.77506 -0.0028027165 -0.009877329 0.019400097 -0.017930918 -233.77506 0 1801500 -233.77506 -233.77506 1.5608358e-05 0.00032694944 -0.00025663604 -2.3488332e-05 -233.77506 0 1801582 -233.77506 -233.77506 -8.4987159e-06 -9.7444166e-06 -1.3994591e-05 -1.7571398e-06 -233.77506 0 Loop time of 8.3781 on 1 procs for 592 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.773910299 -233.775058809 -233.775058809 Force two-norm initial, final = 0.648081 3.83701e-08 Force max component initial, final = 0.425725 3.05478e-08 Final line search alpha, max atom move = 1 3.05478e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.059 | 7.059 | 7.059 | 0.0 | 84.26 Neigh | 0.48119 | 0.48119 | 0.48119 | 0.0 | 5.74 Comm | 0.26974 | 0.26974 | 0.26974 | 0.0 | 3.22 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.01 Other | | 0.5667 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801582 -233.82005 -233.82005 -46.887829 186.02973 -148.72646 -177.96675 -233.82005 0 1801600 -233.82091 -233.82091 2.3148243 4.9019424 2.2007053 -0.15817484 -233.82091 0 1801700 -233.82107 -233.82107 0.48314626 7.9563719 3.6999339 -10.206867 -233.82107 0 1801800 -233.82107 -233.82107 0.80946265 -0.1671394 1.6287111 0.96681624 -233.82107 0 1801900 -233.82107 -233.82107 -0.35557849 -0.70655657 0.16109337 -0.52127227 -233.82107 0 1802000 -233.82107 -233.82107 0.077042701 -0.059996276 0.16741106 0.12371332 -233.82107 0 1802100 -233.82107 -233.82107 0.022751604 0.05283438 -0.00027314233 0.015693575 -233.82107 0 1802200 -233.82107 -233.82107 -0.0023201065 -0.0036323885 -0.002033243 -0.0012946878 -233.82107 0 1802300 -233.82107 -233.82107 1.2694254e-07 7.8200276e-07 -4.7564573e-07 7.4470578e-08 -233.82107 0 1802400 -233.82107 -233.82107 7.1661481e-08 5.8260666e-08 1.0134247e-07 5.5381309e-08 -233.82107 0 1802433 -233.82107 -233.82107 -1.247934e-08 -1.6518459e-08 -8.4289839e-09 -1.2490576e-08 -233.82107 0 Loop time of 11.8881 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.82005183 -233.821073666 -233.821073666 Force two-norm initial, final = 0.655569 6.56567e-11 Force max component initial, final = 0.40599 3.60336e-11 Final line search alpha, max atom move = 1 3.60336e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.417 | 10.417 | 10.417 | 0.0 | 87.62 Neigh | 0.51337 | 0.51337 | 0.51337 | 0.0 | 4.32 Comm | 0.29278 | 0.29278 | 0.29278 | 0.0 | 2.46 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.0017424 | 0.0017424 | 0.0017424 | 0.0 | 0.01 Other | | 0.6632 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27733 ave 27733 max 27733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27733 Ave neighs/atom = 239.078 Neighbor list builds = 85 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 : 1802433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802433 -233.85495 -233.85495 -31.06471 192.79666 -160.50218 -125.48861 -233.85495 0 1802500 -233.85557 -233.85557 -0.40901046 -0.8781908 -0.58756238 0.23872181 -233.85557 0 1802600 -233.85558 -233.85558 -1.5221164 -1.8397398 -0.72245403 -2.0041553 -233.85558 0 1802700 -233.85558 -233.85558 0.031271604 0.056879613 -0.024268562 0.061203759 -233.85558 0 1802800 -233.85558 -233.85558 0.070180922 0.10762918 0.06984398 0.033069604 -233.85558 0 1802900 -233.85558 -233.85558 0.0076296158 0.01746799 0.0029497159 0.0024711418 -233.85558 0 1803000 -233.85558 -233.85558 5.5029773e-06 -4.7026305e-06 4.937269e-07 2.0717835e-05 -233.85558 0 1803100 -233.85558 -233.85558 3.2185951e-05 1.4112129e-06 4.9554924e-05 4.5591715e-05 -233.85558 0 1803200 -233.85558 -233.85558 -5.6910674e-09 -1.1701058e-08 1.4799384e-09 -6.852082e-09 -233.85558 0 1803300 -233.85558 -233.85558 5.5831817e-10 -5.5364178e-09 1.6630589e-08 -9.4192165e-09 -233.85558 0 1803376 -233.85558 -233.85558 -1.8848086e-09 -2.2464694e-09 -4.3662756e-09 9.5831924e-10 -233.85558 0 Loop time of 12.9675 on 1 procs for 943 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.854949176 -233.855575864 -233.855575864 Force two-norm initial, final = 0.616131 1.23552e-11 Force max component initial, final = 0.420708 9.52972e-12 Final line search alpha, max atom move = 1 9.52972e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.425 | 11.425 | 11.425 | 0.0 | 88.11 Neigh | 0.28432 | 0.28432 | 0.28432 | 0.0 | 2.19 Comm | 0.33265 | 0.33265 | 0.33265 | 0.0 | 2.57 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.022299 | 0.022299 | 0.022299 | 0.0 | 0.17 Other | | 0.9028 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27753 ave 27753 max 27753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27753 Ave neighs/atom = 239.25 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 : 1803376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803376 -233.87036 -233.87036 -16.93816 179.96573 -167.48528 -63.294933 -233.87036 0 1803400 -233.87059 -233.87059 -2.9414268 -4.227661 -0.36798287 -4.2286366 -233.87059 0 1803500 -233.8706 -233.8706 0.46619902 2.6249098 -0.74654466 -0.47976809 -233.8706 0 1803600 -233.8706 -233.8706 -0.3237896 0.25143367 -0.97709382 -0.24570863 -233.8706 0 1803700 -233.8706 -233.8706 0.014939482 0.051125142 0.051682798 -0.057989494 -233.8706 0 1803800 -233.8706 -233.8706 -0.00013415869 -0.00080655099 -4.7644372e-05 0.00045171928 -233.8706 0 1803900 -233.8706 -233.8706 -2.2362947e-06 2.5320066e-05 -1.6754107e-05 -1.5274843e-05 -233.8706 0 1804000 -233.8706 -233.8706 1.7070343e-06 1.2420421e-06 3.418892e-06 4.6016879e-07 -233.8706 0 1804100 -233.8706 -233.8706 1.0563188e-10 -1.5948728e-08 6.1530713e-09 1.0112552e-08 -233.8706 0 1804115 -233.8706 -233.8706 1.8280695e-08 8.8606928e-09 2.4326362e-08 2.165503e-08 -233.8706 0 Loop time of 10.1653 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.870358114 -233.870600648 -233.870600648 Force two-norm initial, final = 0.554963 7.52688e-11 Force max component initial, final = 0.39268 5.30929e-11 Final line search alpha, max atom move = 1 5.30929e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1295 | 9.1295 | 9.1295 | 0.0 | 89.81 Neigh | 0.1939 | 0.1939 | 0.1939 | 0.0 | 1.91 Comm | 0.20607 | 0.20607 | 0.20607 | 0.0 | 2.03 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.042306 | 0.042306 | 0.042306 | 0.0 | 0.42 Other | | 0.5932 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27724 ave 27724 max 27724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27724 Ave neighs/atom = 239 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 : 1804115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804115 -233.85922 -233.85922 15.94303 160.23417 -165.57942 53.174335 -233.85922 0 1804200 -233.8594 -233.8594 -0.3930958 1.6221274 -0.73072127 -2.0706936 -233.8594 0 1804300 -233.85941 -233.85941 0.5992114 0.8669824 0.95351063 -0.022858841 -233.85941 0 1804400 -233.85941 -233.85941 -0.37410827 -1.1895101 0.05272082 0.014464465 -233.85941 0 1804500 -233.85941 -233.85941 0.14703648 -0.3379084 0.21628702 0.56273081 -233.85941 0 1804600 -233.85941 -233.85941 -0.013574675 -0.034226581 -0.0060944554 -0.0004029882 -233.85941 0 1804700 -233.85941 -233.85941 -0.00050774818 -0.00085626063 4.0083886e-05 -0.00070706779 -233.85941 0 1804800 -233.85941 -233.85941 3.9996501e-05 0.00014205175 0.00014214413 -0.00016420637 -233.85941 0 1804900 -233.85941 -233.85941 -2.5875097e-08 -1.4013675e-08 -2.4565202e-08 -3.9046414e-08 -233.85941 0 1804993 -233.85941 -233.85941 -6.1214879e-10 9.5339269e-10 -2.7354792e-10 -2.5162911e-09 -233.85941 0 Loop time of 12.0634 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.859216936 -233.859409018 -233.859409018 Force two-norm initial, final = 0.516766 6.39279e-12 Force max component initial, final = 0.361274 5.49012e-12 Final line search alpha, max atom move = 1 5.49012e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.623 | 10.623 | 10.623 | 0.0 | 88.06 Neigh | 0.26592 | 0.26592 | 0.26592 | 0.0 | 2.20 Comm | 0.22636 | 0.22636 | 0.22636 | 0.0 | 1.88 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.063071 | 0.063071 | 0.063071 | 0.0 | 0.52 Other | | 0.8849 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27679 ave 27679 max 27679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27679 Ave neighs/atom = 238.612 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 : 1804993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804993 -233.81709 -233.81709 41.338139 119.28878 -156.70542 161.43105 -233.81709 0 1805000 -233.81768 -233.81768 6.7765454 4.1714077 5.324546 10.833683 -233.81768 0 1805100 -233.81791 -233.81791 -0.28977249 3.0768587 -4.6148383 0.66866212 -233.81791 0 1805200 -233.81794 -233.81794 1.7245578 4.3111023 -5.247161 6.1097321 -233.81794 0 1805300 -233.81794 -233.81794 0.30143186 0.54710573 -1.0234259 1.3806158 -233.81794 0 1805400 -233.81794 -233.81794 -0.00069526852 -0.0043193487 0.0016955424 0.00053800078 -233.81794 0 1805500 -233.81794 -233.81794 -6.8387769e-05 -0.0002831881 -0.0001861507 0.00026417549 -233.81794 0 1805600 -233.81794 -233.81794 -4.1403401e-07 9.6989727e-07 -1.041116e-06 -1.1708833e-06 -233.81794 0 1805679 -233.81794 -233.81794 -6.1571365e-08 -1.2098167e-08 4.1953575e-08 -2.145695e-07 -233.81794 0 Loop time of 9.90157 on 1 procs for 686 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.817093961 -233.817940913 -233.817940913 Force two-norm initial, final = 0.562712 4.91488e-10 Force max component initial, final = 0.352236 4.68142e-10 Final line search alpha, max atom move = 1 4.68142e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3222 | 8.3222 | 8.3222 | 0.0 | 84.05 Neigh | 0.61643 | 0.61643 | 0.61643 | 0.0 | 6.23 Comm | 0.26224 | 0.26224 | 0.26224 | 0.0 | 2.65 Output | 0.020668 | 0.020668 | 0.020668 | 0.0 | 0.21 Modify | 0.021785 | 0.021785 | 0.021785 | 0.0 | 0.22 Other | | 0.6583 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27716 ave 27716 max 27716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27716 Ave neighs/atom = 238.931 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 : 1805679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805679 -233.74383 -233.74383 73.744288 71.641756 -136.98253 286.57364 -233.74383 0 1805700 -233.74594 -233.74594 -34.066272 -13.191483 -72.599932 -16.407402 -233.74594 0 1805800 -233.74618 -233.74618 -0.58020597 -7.6378204 2.2716007 3.6256019 -233.74618 0 1805900 -233.74618 -233.74618 -0.11905474 0.39077508 -0.47682134 -0.27111796 -233.74618 0 1806000 -233.74619 -233.74619 -0.083777325 -0.070715674 -0.11961219 -0.061004109 -233.74619 0 1806100 -233.74619 -233.74619 0.016464018 0.058034563 -0.042098942 0.033456434 -233.74619 0 1806134 -233.74619 -233.74619 -0.021265167 0.0034551986 0.0057039083 -0.072954609 -233.74619 0 Loop time of 6.58877 on 1 procs for 455 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.743834963 -233.746185524 -233.746185524 Force two-norm initial, final = 0.72716 0.000168873 Force max component initial, final = 0.625353 0.000159177 Final line search alpha, max atom move = 1 0.000159177 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5834 | 5.5834 | 5.5834 | 0.0 | 84.74 Neigh | 0.51358 | 0.51358 | 0.51358 | 0.0 | 7.79 Comm | 0.12443 | 0.12443 | 0.12443 | 0.0 | 1.89 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.01 Other | | 0.3663 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27719 ave 27719 max 27719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27719 Ave neighs/atom = 238.957 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 : 1806134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806134 -233.64382 -233.64382 102.25848 20.783617 -115.65659 401.64842 -233.64382 0 1806200 -233.64806 -233.64806 0.15155942 6.9350327 0.4298304 -6.9101849 -233.64806 0 1806300 -233.64819 -233.64819 -1.3396601 -1.9203791 -2.5911191 0.49251784 -233.64819 0 1806400 -233.64819 -233.64819 -0.29011927 1.9348863 -1.0546433 -1.7506008 -233.64819 0 1806500 -233.64819 -233.64819 0.07548953 -0.061638423 0.22330641 0.064800608 -233.64819 0 1806600 -233.64819 -233.64819 -0.20816346 -0.63515495 -0.37229599 0.38296055 -233.64819 0 1806700 -233.64819 -233.64819 -0.0018968254 0.025529082 -0.018350543 -0.012869015 -233.64819 0 1806800 -233.64819 -233.64819 -0.0028104171 -0.0044899859 -0.00033349684 -0.0036077685 -233.64819 0 1806900 -233.64819 -233.64819 -1.4927532e-05 -5.3401146e-05 -7.8531441e-05 8.7149992e-05 -233.64819 0 1807000 -233.64819 -233.64819 -1.5827369e-07 -2.2784063e-07 -1.0043539e-07 -1.4654505e-07 -233.64819 0 1807100 -233.64819 -233.64819 3.9363226e-09 5.4638272e-09 2.2402087e-09 4.1049321e-09 -233.64819 0 1807160 -233.64819 -233.64819 5.4979396e-09 5.6103781e-09 5.7504004e-09 5.1330404e-09 -233.64819 0 Loop time of 14.528 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.643819736 -233.648189364 -233.648189364 Force two-norm initial, final = 0.938083 2.12816e-11 Force max component initial, final = 0.876621 1.25554e-11 Final line search alpha, max atom move = 1 1.25554e-11 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.403 | 12.403 | 12.403 | 0.0 | 85.37 Neigh | 0.76171 | 0.76171 | 0.76171 | 0.0 | 5.24 Comm | 0.37076 | 0.37076 | 0.37076 | 0.0 | 2.55 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.0021355 | 0.0021355 | 0.0021355 | 0.0 | 0.01 Other | | 0.9898 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27708 ave 27708 max 27708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27708 Ave neighs/atom = 238.862 Neighbor list builds = 128 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 : 1807160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807160 -233.52477 -233.52477 124.23282 -27.134921 -93.103778 492.93716 -233.52477 0 1807200 -233.53049 -233.53049 -1.230439 0.37145811 25.771149 -29.833924 -233.53049 0 1807300 -233.53105 -233.53105 0.89728602 -11.143961 2.1443194 11.6915 -233.53105 0 1807400 -233.53108 -233.53108 -0.1856255 -0.17853571 -0.20585445 -0.17248635 -233.53108 0 1807500 -233.53108 -233.53108 -0.021568641 -0.005609827 -0.068423137 0.0093270406 -233.53108 0 1807600 -233.53108 -233.53108 -0.075507225 -0.070272366 -0.15421011 -0.0020392035 -233.53108 0 1807700 -233.53108 -233.53108 0.012790296 -0.0010581419 0.011464752 0.027964279 -233.53108 0 1807800 -233.53108 -233.53108 0.0014636893 -0.010448441 0.041982792 -0.027143283 -233.53108 0 1807900 -233.53108 -233.53108 0.0034546795 0.012409496 0.0065972693 -0.0086427271 -233.53108 0 1808000 -233.53108 -233.53108 6.7120068e-07 -1.7795533e-06 -8.1079874e-07 4.6039541e-06 -233.53108 0 1808100 -233.53108 -233.53108 -1.5653191e-07 -2.7465927e-07 -3.9767385e-08 -1.5516908e-07 -233.53108 0 1808158 -233.53108 -233.53108 -2.2635126e-09 5.3161209e-10 -6.1246591e-09 -1.1974907e-09 -233.53108 0 Loop time of 14.2409 on 1 procs for 998 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.524771027 -233.531077573 -233.531077573 Force two-norm initial, final = 1.127 1.48892e-11 Force max component initial, final = 1.07613 1.33759e-11 Final line search alpha, max atom move = 1 1.33759e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.318 | 12.318 | 12.318 | 0.0 | 86.50 Neigh | 0.70281 | 0.70281 | 0.70281 | 0.0 | 4.94 Comm | 0.3621 | 0.3621 | 0.3621 | 0.0 | 2.54 Output | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.00 Modify | 0.0020497 | 0.0020497 | 0.0020497 | 0.0 | 0.01 Other | | 0.8556 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 Neighbor list builds = 138 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808158 -233.3955 -233.3955 137.84967 -66.848848 -71.82225 552.22011 -233.3955 0 1808200 -233.40275 -233.40275 -66.925829 -28.400285 -44.507283 -127.86992 -233.40275 0 1808300 -233.40312 -233.40312 0.03807832 0.79263547 0.26286739 -0.94126791 -233.40312 0 1808400 -233.40313 -233.40313 -0.4304032 -0.57016617 -0.24611135 -0.47493206 -233.40313 0 1808500 -233.40313 -233.40313 -0.8258211 -1.4510949 -0.095234037 -0.93113438 -233.40313 0 1808600 -233.40313 -233.40313 -0.0056204847 -0.0075700768 -0.017329523 0.0080381459 -233.40313 0 1808700 -233.40313 -233.40313 -8.8394789e-05 0.00037618267 -0.00060158265 -3.9784391e-05 -233.40313 0 1808800 -233.40313 -233.40313 -6.1594258e-06 -5.1802826e-06 -7.3094239e-05 5.9796244e-05 -233.40313 0 1808900 -233.40313 -233.40313 -2.5338683e-08 1.6003987e-06 -1.4733113e-06 -2.0310344e-07 -233.40313 0 1808958 -233.40313 -233.40313 6.6554872e-10 2.2894097e-10 1.1473618e-09 6.203434e-10 -233.40313 0 Loop time of 11.294 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 = -233.395503488 -233.403128698 -233.403128698 Force two-norm initial, final = 1.25797 5.13564e-12 Force max component initial, final = 1.20594 2.50654e-12 Final line search alpha, max atom move = 1 2.50654e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6922 | 9.6922 | 9.6922 | 0.0 | 85.82 Neigh | 0.51714 | 0.51714 | 0.51714 | 0.0 | 4.58 Comm | 0.35246 | 0.35246 | 0.35246 | 0.0 | 3.12 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.022009 | 0.022009 | 0.022009 | 0.0 | 0.19 Other | | 0.7099 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27701 ave 27701 max 27701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27701 Ave neighs/atom = 238.802 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 : 1808958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808958 -233.26421 -233.26421 142.0306 -97.386484 -52.760086 576.23838 -233.26421 0 1809000 -233.27177 -233.27177 -11.364143 -26.934942 -25.84908 18.691592 -233.27177 0 1809100 -233.27226 -233.27226 0.17296574 -2.3791146 -0.79515557 3.6931674 -233.27226 0 1809200 -233.27227 -233.27227 0.40280542 -0.13076203 -0.27615471 1.615333 -233.27227 0 1809300 -233.27227 -233.27227 -0.13572904 -0.36007524 -0.1045176 0.057405723 -233.27227 0 1809400 -233.27227 -233.27227 -0.052700564 -0.038847692 -0.050037464 -0.069216536 -233.27227 0 1809500 -233.27227 -233.27227 -0.089919137 -0.057223297 -0.1137284 -0.098805716 -233.27227 0 1809600 -233.27227 -233.27227 -0.027589424 -0.032433827 -0.041496313 -0.0088381331 -233.27227 0 1809700 -233.27227 -233.27227 -0.26741825 -0.23604602 -0.32904168 -0.23716706 -233.27227 0 1809800 -233.27227 -233.27227 0.00044347593 0.0011304164 0.0011191098 -0.00091909838 -233.27227 0 1809900 -233.27227 -233.27227 2.053917e-05 2.2804959e-05 7.9671799e-05 -4.0859249e-05 -233.27227 0 1810000 -233.27227 -233.27227 1.6238345e-06 2.3489507e-06 5.778421e-06 -3.2558681e-06 -233.27227 0 1810100 -233.27227 -233.27227 3.2524e-08 -6.0252615e-09 5.0911953e-08 5.2685307e-08 -233.27227 0 1810129 -233.27227 -233.27227 6.6797374e-09 9.2733877e-09 1.4624904e-08 -3.8590793e-09 -233.27227 0 Loop time of 16.5842 on 1 procs for 1171 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.26420899 -233.272273344 -233.272273344 Force two-norm initial, final = 1.31566 4.03478e-11 Force max component initial, final = 1.25885 3.19608e-11 Final line search alpha, max atom move = 1 3.19608e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.065 | 14.065 | 14.065 | 0.0 | 84.81 Neigh | 0.88601 | 0.88601 | 0.88601 | 0.0 | 5.34 Comm | 0.41345 | 0.41345 | 0.41345 | 0.0 | 2.49 Output | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.00 Modify | 0.0023835 | 0.0023835 | 0.0023835 | 0.0 | 0.01 Other | | 1.217 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 148 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810129 -233.13748 -233.13748 136.87624 -119.192 -39.228185 569.0489 -233.13748 0 1810200 -233.1451 -233.1451 -7.6813725 -9.5333562 -3.1002027 -10.410559 -233.1451 0 1810300 -233.14516 -233.14516 0.15645723 -0.25691337 1.0545069 -0.3282218 -233.14516 0 1810400 -233.14517 -233.14517 0.33468086 -0.29486006 0.51194826 0.78695438 -233.14517 0 1810500 -233.14517 -233.14517 -0.50997407 -0.34487774 -0.75834206 -0.4267024 -233.14517 0 1810600 -233.14517 -233.14517 0.25371215 0.28098798 0.05885541 0.42129305 -233.14517 0 1810700 -233.14517 -233.14517 -0.14937339 -0.12184994 -0.27345099 -0.052819237 -233.14517 0 1810800 -233.14517 -233.14517 0.075022773 0.14978893 0.080191818 -0.0049124235 -233.14517 0 1810900 -233.14517 -233.14517 -0.00058641658 0.0065446977 0.0024421121 -0.010746059 -233.14517 0 1811000 -233.14517 -233.14517 -1.7565866e-06 -4.2105817e-05 1.4074555e-05 2.2761502e-05 -233.14517 0 1811011 -233.14517 -233.14517 2.0408104e-05 2.0748674e-05 1.6781105e-05 2.3694533e-05 -233.14517 0 Loop time of 12.5419 on 1 procs for 882 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.137482131 -233.145168092 -233.145168092 Force two-norm initial, final = 1.30599 9.15535e-08 Force max component initial, final = 1.24362 5.17754e-08 Final line search alpha, max atom move = 1 5.17754e-08 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.875 | 10.875 | 10.875 | 0.0 | 86.71 Neigh | 0.61165 | 0.61165 | 0.61165 | 0.0 | 4.88 Comm | 0.32569 | 0.32569 | 0.32569 | 0.0 | 2.60 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.001755 | 0.001755 | 0.001755 | 0.0 | 0.01 Other | | 0.727 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811011 -233.02008 -233.02008 128.35582 -125.31154 -29.535938 539.91493 -233.02008 0 1811100 -233.02686 -233.02686 -1.6315539 0.09531798 -0.92053869 -4.0694409 -233.02686 0 1811200 -233.02691 -233.02691 -0.1114633 1.2166432 -0.4939244 -1.0571087 -233.02691 0 1811300 -233.02691 -233.02691 0.32695221 0.089710154 0.63273668 0.2584098 -233.02691 0 1811400 -233.02691 -233.02691 0.21708943 1.2539687 -0.82978001 0.22707958 -233.02691 0 1811500 -233.02691 -233.02691 0.0010252086 -0.11071737 0.0082392983 0.1055537 -233.02691 0 1811600 -233.02691 -233.02691 -0.090067301 -0.17234266 -0.096222831 -0.0016364065 -233.02691 0 1811700 -233.02691 -233.02691 -0.04968857 -0.0012463596 -0.086496618 -0.061322734 -233.02691 0 1811800 -233.02691 -233.02691 0.00012334636 0.00037594757 0.00062716484 -0.00063307335 -233.02691 0 1811900 -233.02691 -233.02691 5.2880619e-07 6.7522254e-07 2.5965739e-07 6.5153864e-07 -233.02691 0 1812000 -233.02691 -233.02691 4.4927217e-09 4.0042674e-09 9.9899974e-09 -5.160996e-10 -233.02691 0 1812078 -233.02691 -233.02691 6.3500617e-10 1.0066411e-09 -1.1351772e-09 2.0335547e-09 -233.02691 0 Loop time of 14.9031 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.020082398 -233.026907936 -233.026907936 Force two-norm initial, final = 1.24338 7.05763e-12 Force max component initial, final = 1.18042 4.44545e-12 Final line search alpha, max atom move = 1 4.44545e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.958 | 12.958 | 12.958 | 0.0 | 86.95 Neigh | 0.53354 | 0.53354 | 0.53354 | 0.0 | 3.58 Comm | 0.52211 | 0.52211 | 0.52211 | 0.0 | 3.50 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.002156 | 0.002156 | 0.002156 | 0.0 | 0.01 Other | | 0.887 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27617 ave 27617 max 27617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27617 Ave neighs/atom = 238.078 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 : 1812078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812078 -232.91559 -232.91559 116.89868 -118.01574 -19.874617 488.58639 -232.91559 0 1812100 -232.92059 -232.92059 -6.9100458 -6.6702173 -6.0551429 -8.0047773 -232.92059 0 1812200 -232.92112 -232.92112 -2.0339328 -2.8032648 -1.0355802 -2.2629534 -232.92112 0 1812300 -232.92114 -232.92114 -0.21337129 -1.1147228 -0.27827422 0.75288312 -232.92114 0 1812400 -232.92114 -232.92114 -0.035802723 0.072604109 -0.21562813 0.035615856 -232.92114 0 1812500 -232.92114 -232.92114 -0.12556559 -0.16887672 -0.2389093 0.031089242 -232.92114 0 1812600 -232.92114 -232.92114 0.0091591992 -0.028664739 -0.047509936 0.10365227 -232.92114 0 1812700 -232.92114 -232.92114 -0.00040052517 0.0083122542 -0.034336947 0.024823117 -232.92114 0 1812800 -232.92114 -232.92114 0.0020837741 -0.0062764888 0.011933626 0.00059418451 -232.92114 0 1812900 -232.92114 -232.92114 -0.0015027368 -0.00066753276 -0.0020729131 -0.0017677647 -232.92114 0 1813000 -232.92114 -232.92114 -9.1124776e-06 5.6950809e-05 -1.1749261e-05 -7.253898e-05 -232.92114 0 1813100 -232.92114 -232.92114 -1.9049313e-08 -2.8620019e-08 4.4867554e-08 -7.3395475e-08 -232.92114 0 1813200 -232.92114 -232.92114 1.597849e-08 1.2220378e-08 -5.9501898e-09 4.1665283e-08 -232.92114 0 1813276 -232.92114 -232.92114 -2.1897263e-09 -3.0382272e-09 -9.0604891e-10 -2.6249029e-09 -232.92114 0 Loop time of 16.8411 on 1 procs for 1198 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.915591053 -232.921143192 -232.921143192 Force two-norm initial, final = 1.12681 1.42893e-11 Force max component initial, final = 1.06862 6.64873e-12 Final line search alpha, max atom move = 1 6.64873e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.741 | 14.741 | 14.741 | 0.0 | 87.53 Neigh | 0.7854 | 0.7854 | 0.7854 | 0.0 | 4.66 Comm | 0.40953 | 0.40953 | 0.40953 | 0.0 | 2.43 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0024302 | 0.0024302 | 0.0024302 | 0.0 | 0.01 Other | | 0.9023 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27574 ave 27574 max 27574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27574 Ave neighs/atom = 237.707 Neighbor list builds = 144 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 : 1813276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813276 -232.826 -232.826 100.74553 -106.76397 -16.554993 425.55556 -232.826 0 1813300 -232.82973 -232.82973 13.004285 59.796477 -10.601217 -10.182405 -232.82973 0 1813400 -232.8301 -232.8301 -3.5872694 -4.3775319 -2.7547871 -3.6294891 -232.8301 0 1813500 -232.83013 -232.83013 0.34095185 0.26658425 0.42934519 0.32692613 -232.83013 0 1813600 -232.83013 -232.83013 0.080135806 -0.0023932473 0.091051176 0.15174949 -232.83013 0 1813700 -232.83013 -232.83013 -0.0041178569 -0.018506394 0.0086114132 -0.0024585899 -232.83013 0 1813800 -232.83013 -232.83013 -1.082071e-05 1.8712442e-05 -4.6685583e-05 -4.4889893e-06 -232.83013 0 1813846 -232.83013 -232.83013 -4.500957e-05 -6.348587e-05 -8.9113145e-06 -6.2631526e-05 -232.83013 0 Loop time of 8.20458 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 = -232.825996492 -232.830131077 -232.830131077 Force two-norm initial, final = 0.98326 1.97729e-07 Force max component initial, final = 0.931118 1.3897e-07 Final line search alpha, max atom move = 1 1.3897e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8171 | 6.8171 | 6.8171 | 0.0 | 83.09 Neigh | 0.55611 | 0.55611 | 0.55611 | 0.0 | 6.78 Comm | 0.20168 | 0.20168 | 0.20168 | 0.0 | 2.46 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.021601 | 0.021601 | 0.021601 | 0.0 | 0.26 Other | | 0.6078 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27616 ave 27616 max 27616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27616 Ave neighs/atom = 238.069 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813846 -232.7522 -232.7522 86.486535 -91.872224 -9.1826862 360.51451 -232.7522 0 1813900 -232.75498 -232.75498 1.4073747 46.529535 -9.4505615 -32.85685 -232.75498 0 1814000 -232.75507 -232.75507 0.090435845 -0.19276557 0.055716978 0.40835613 -232.75507 0 1814100 -232.75507 -232.75507 0.20848016 0.18386174 0.20933702 0.23224171 -232.75507 0 1814200 -232.75507 -232.75507 -0.30661861 -0.2720673 -0.31299988 -0.33478866 -232.75507 0 1814300 -232.75507 -232.75507 0.023029654 0.020032153 0.013590251 0.035466558 -232.75507 0 1814382 -232.75507 -232.75507 0.00071522525 3.8380003e-05 0.0033695953 -0.0012622996 -232.75507 0 Loop time of 7.76973 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.75219785 -232.755068779 -232.755068779 Force two-norm initial, final = 0.832725 7.91346e-06 Force max component initial, final = 0.789061 7.37669e-06 Final line search alpha, max atom move = 1 7.37669e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6117 | 6.6117 | 6.6117 | 0.0 | 85.10 Neigh | 0.47496 | 0.47496 | 0.47496 | 0.0 | 6.11 Comm | 0.20842 | 0.20842 | 0.20842 | 0.0 | 2.68 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.021596 | 0.021596 | 0.021596 | 0.0 | 0.28 Other | | 0.4529 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27674 ave 27674 max 27674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27674 Ave neighs/atom = 238.569 Neighbor list builds = 95 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 : 1814382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814382 -232.69515 -232.69515 62.22858 -79.055661 -9.360823 275.10222 -232.69515 0 1814400 -232.69665 -232.69665 50.163106 67.21743 93.021122 -9.7492339 -232.69665 0 1814500 -232.69687 -232.69687 -2.3623264 1.2333689 -1.0781366 -7.2422115 -232.69687 0 1814600 -232.69687 -232.69687 0.097780186 0.28532664 0.82453435 -0.81652043 -232.69687 0 1814700 -232.69687 -232.69687 -0.2993876 -0.26559888 -0.59781939 -0.034744518 -232.69687 0 1814800 -232.69688 -232.69688 0.0054821509 -0.11435446 -0.05884669 0.1896476 -232.69688 0 1814900 -232.69688 -232.69688 -0.020966882 -0.033495326 -0.048808479 0.019403159 -232.69688 0 1815000 -232.69688 -232.69688 -0.00069912284 0.0010018572 0.00085143311 -0.0039506588 -232.69688 0 1815100 -232.69688 -232.69688 0.00023031601 -0.005299308 -0.00014851509 0.0061387711 -232.69688 0 1815200 -232.69688 -232.69688 -3.0482347e-09 -4.601179e-07 -3.7400529e-07 8.2497849e-07 -232.69688 0 1815300 -232.69688 -232.69688 9.7206211e-10 1.4610648e-08 -8.8401967e-09 -2.8542647e-09 -232.69688 0 1815312 -232.69688 -232.69688 -3.1457044e-09 -2.4813014e-09 -2.8093045e-09 -4.1465072e-09 -232.69688 0 Loop time of 12.9128 on 1 procs for 930 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.695149862 -232.696875039 -232.696875039 Force two-norm initial, final = 0.641041 1.82665e-11 Force max component initial, final = 0.602285 9.07763e-12 Final line search alpha, max atom move = 1 9.07763e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.275 | 11.275 | 11.275 | 0.0 | 87.31 Neigh | 0.46258 | 0.46258 | 0.46258 | 0.0 | 3.58 Comm | 0.32957 | 0.32957 | 0.32957 | 0.0 | 2.55 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0018578 | 0.0018578 | 0.0018578 | 0.0 | 0.01 Other | | 0.8439 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27660 ave 27660 max 27660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27660 Ave neighs/atom = 238.448 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 : 1815312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815312 -232.65513 -232.65513 43.412091 -57.464954 -5.8802165 193.58144 -232.65513 0 1815400 -232.65598 -232.65598 -7.43862 -13.208004 -11.793264 2.6854078 -232.65598 0 1815500 -232.65599 -232.65599 0.050015135 0.16239154 0.059021414 -0.071367552 -232.65599 0 1815600 -232.65599 -232.65599 -0.018384539 -0.12978002 -0.034312564 0.10893897 -232.65599 0 1815700 -232.65599 -232.65599 -0.11348572 -0.12996552 0.031923003 -0.24241463 -232.65599 0 1815800 -232.65599 -232.65599 0.00040145783 -1.9400085e-05 0.0020325536 -0.00080878006 -232.65599 0 1815900 -232.65599 -232.65599 3.1906176e-06 8.5238529e-06 3.0693178e-05 -2.9645178e-05 -232.65599 0 1816000 -232.65599 -232.65599 -6.143208e-07 2.6375921e-06 8.5989625e-07 -5.3404508e-06 -232.65599 0 1816100 -232.65599 -232.65599 1.8869492e-10 -9.0466898e-10 1.442619e-08 -1.2955437e-08 -232.65599 0 1816200 -232.65599 -232.65599 -4.0091107e-10 -6.7232267e-10 -3.442087e-10 -1.8620183e-10 -232.65599 0 1816230 -232.65599 -232.65599 -6.1765063e-11 -3.6380623e-09 1.6169924e-09 1.8357748e-09 -232.65599 0 Loop time of 12.6842 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.655134612 -232.655991702 -232.655991702 Force two-norm initial, final = 0.452209 9.90365e-12 Force max component initial, final = 0.423901 7.96821e-12 Final line search alpha, max atom move = 1 7.96821e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.454 | 11.454 | 11.454 | 0.0 | 90.30 Neigh | 0.32242 | 0.32242 | 0.32242 | 0.0 | 2.54 Comm | 0.23433 | 0.23433 | 0.23433 | 0.0 | 1.85 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.0018349 | 0.0018349 | 0.0018349 | 0.0 | 0.01 Other | | 0.6712 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27648 ave 27648 max 27648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27648 Ave neighs/atom = 238.345 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816230 -232.63218 -232.63218 26.368643 -30.882707 -1.6213415 111.60998 -232.63218 0 1816300 -232.63247 -232.63247 0.64723087 0.25595451 0.49723473 1.1885034 -232.63247 0 1816400 -232.63247 -232.63247 0.15618359 0.15862293 0.32676104 -0.01683319 -232.63247 0 1816500 -232.63247 -232.63247 0.039197528 0.23461552 -0.18638125 0.069358316 -232.63247 0 1816600 -232.63247 -232.63247 0.011349607 0.039631824 0.042941344 -0.048524348 -232.63247 0 1816700 -232.63247 -232.63247 0.019383091 0.01846038 0.0097385931 0.029950302 -232.63247 0 1816800 -232.63247 -232.63247 -0.0020937385 -0.0053077763 -0.00049939335 -0.00047404566 -232.63247 0 1816900 -232.63247 -232.63247 -0.0011849262 -0.0032175985 -0.0020891567 0.0017519764 -232.63247 0 1817000 -232.63247 -232.63247 7.0646947e-06 -0.00026641464 0.00023780789 4.9800842e-05 -232.63247 0 1817100 -232.63247 -232.63247 -1.420358e-07 -1.0378746e-07 -1.7431526e-07 -1.4800467e-07 -232.63247 0 1817120 -232.63247 -232.63247 2.7524002e-10 2.3260985e-09 -2.9600005e-10 -1.2043784e-09 -232.63247 0 Loop time of 12.1888 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.632179191 -232.632473474 -232.632473474 Force two-norm initial, final = 0.259466 9.73733e-12 Force max component initial, final = 0.244437 5.09501e-12 Final line search alpha, max atom move = 1 5.09501e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.147 | 11.147 | 11.147 | 0.0 | 91.45 Neigh | 0.15771 | 0.15771 | 0.15771 | 0.0 | 1.29 Comm | 0.16557 | 0.16557 | 0.16557 | 0.0 | 1.36 Output | 0.020819 | 0.020819 | 0.020819 | 0.0 | 0.17 Modify | 0.0018406 | 0.0018406 | 0.0018406 | 0.0 | 0.02 Other | | 0.6957 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27634 ave 27634 max 27634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27634 Ave neighs/atom = 238.224 Neighbor list builds = 43 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817120 -232.62637 -232.62637 8.5168361 -4.6947049 -0.28172697 30.52694 -232.62637 0 1817200 -232.6264 -232.6264 0.95931939 1.5628528 1.526961 -0.21185567 -232.6264 0 1817300 -232.6264 -232.6264 0.36570034 0.44755658 0.28826691 0.36127754 -232.6264 0 1817400 -232.6264 -232.6264 -0.016196198 -0.029373691 -0.0066278138 -0.012587089 -232.6264 0 1817500 -232.6264 -232.6264 -0.0085175773 -0.0081397503 -0.0095249588 -0.0078880227 -232.6264 0 1817600 -232.6264 -232.6264 -4.4573452e-06 4.6096217e-05 -6.2363041e-05 2.8947884e-06 -232.6264 0 1817700 -232.6264 -232.6264 -8.7496278e-07 -1.349757e-06 -5.5753804e-07 -7.175933e-07 -232.6264 0 1817794 -232.6264 -232.6264 1.0034023e-08 2.2982703e-08 1.5867488e-08 -8.7481226e-09 -232.6264 0 Loop time of 9.08766 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.62636676 -232.626398045 -232.626398045 Force two-norm initial, final = 0.0699272 6.62577e-11 Force max component initial, final = 0.0668631 5.03406e-11 Final line search alpha, max atom move = 1 5.03406e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2607 | 8.2607 | 8.2607 | 0.0 | 90.90 Neigh | 0.094127 | 0.094127 | 0.094127 | 0.0 | 1.04 Comm | 0.094607 | 0.094607 | 0.094607 | 0.0 | 1.04 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0013807 | 0.0013807 | 0.0013807 | 0.0 | 0.02 Other | | 0.6366 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27644 ave 27644 max 27644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27644 Ave neighs/atom = 238.31 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817794 -232.63775 -232.63775 -10.894944 17.908091 0.95818551 -51.551108 -232.63775 0 1817800 -232.6378 -232.6378 -5.4731764 -2.2659091 -16.826432 2.6728115 -232.6378 0 1817900 -232.63782 -232.63782 1.8691855 3.5821849 -0.017320645 2.0426922 -232.63782 0 1818000 -232.63782 -232.63782 -0.21629568 0.9896323 -0.49474704 -1.1437723 -232.63782 0 1818100 -232.63782 -232.63782 -0.29962671 0.29593834 -0.46538317 -0.72943529 -232.63782 0 1818200 -232.63782 -232.63782 -0.21314049 0.15225727 -0.14377596 -0.64790277 -232.63782 0 1818300 -232.63782 -232.63782 -0.0098449985 0.047831745 -0.06755985 -0.0098068903 -232.63782 0 1818400 -232.63782 -232.63782 -0.0062899118 -0.029639726 0.0010267539 0.0097432368 -232.63782 0 1818500 -232.63782 -232.63782 0.00038665473 0.00050430019 0.0002974267 0.00035823728 -232.63782 0 1818600 -232.63782 -232.63782 -1.5560264e-05 -9.1666952e-06 -1.3878781e-05 -2.3635317e-05 -232.63782 0 1818700 -232.63782 -232.63782 -2.3121476e-07 -3.6307479e-07 -2.0743467e-07 -1.2313483e-07 -232.63782 0 1818738 -232.63782 -232.63782 1.8415978e-08 1.0284993e-08 3.9612584e-09 4.1001681e-08 -232.63782 0 Loop time of 12.842 on 1 procs for 944 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.637745927 -232.637822733 -232.637822733 Force two-norm initial, final = 0.122706 9.95294e-11 Force max component initial, final = 0.112915 8.98092e-11 Final line search alpha, max atom move = 1 8.98092e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.431 | 11.431 | 11.431 | 0.0 | 89.02 Neigh | 0.19327 | 0.19327 | 0.19327 | 0.0 | 1.50 Comm | 0.36483 | 0.36483 | 0.36483 | 0.0 | 2.84 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.022358 | 0.022358 | 0.022358 | 0.0 | 0.17 Other | | 0.8298 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27633 ave 27633 max 27633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27633 Ave neighs/atom = 238.216 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 : 1818738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818738 -232.66625 -232.66625 -30.726616 37.474472 3.6145093 -133.26883 -232.66625 0 1818800 -232.66666 -232.66666 -1.0905261 -8.9707561 4.789323 0.90985485 -232.66666 0 1818900 -232.66668 -232.66668 0.51547695 0.85790012 0.60380801 0.084722725 -232.66668 0 1819000 -232.66668 -232.66668 -0.03164358 0.033601834 0.16637449 -0.29490707 -232.66668 0 1819100 -232.66668 -232.66668 0.012655054 0.078671688 -0.059738096 0.019031568 -232.66668 0 1819200 -232.66668 -232.66668 0.00027572209 0.00029057908 0.00032875179 0.00020783541 -232.66668 0 1819300 -232.66668 -232.66668 4.6563974e-07 1.1523742e-06 -9.3474344e-07 1.1792884e-06 -232.66668 0 1819400 -232.66668 -232.66668 2.0176946e-08 1.0666985e-08 6.8777287e-09 4.2986125e-08 -232.66668 0 1819500 -232.66668 -232.66668 7.334158e-09 6.3081046e-09 8.9252365e-09 6.769133e-09 -232.66668 0 1819551 -232.66668 -232.66668 1.1420652e-09 2.0989977e-10 2.5262672e-09 6.9002854e-10 -232.66668 0 Loop time of 11.1886 on 1 procs for 813 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.666254606 -232.666681357 -232.666681357 Force two-norm initial, final = 0.310121 5.89995e-12 Force max component initial, final = 0.291895 5.53274e-12 Final line search alpha, max atom move = 1 5.53274e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8628 | 9.8628 | 9.8628 | 0.0 | 88.15 Neigh | 0.36068 | 0.36068 | 0.36068 | 0.0 | 3.22 Comm | 0.20346 | 0.20346 | 0.20346 | 0.0 | 1.82 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0016422 | 0.0016422 | 0.0016422 | 0.0 | 0.01 Other | | 0.7597 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27653 ave 27653 max 27653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27653 Ave neighs/atom = 238.388 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 : 1819551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819551 -232.71182 -232.71182 -50.039826 60.857073 4.5637416 -215.54029 -232.71182 0 1819600 -232.71287 -232.71287 -0.51604502 4.1065401 0.16338014 -5.8180553 -232.71287 0 1819700 -232.71291 -232.71291 -0.068108924 -0.48629445 0.043901476 0.2380662 -232.71291 0 1819800 -232.71291 -232.71291 -0.40451717 0.15700779 -0.87863491 -0.4919244 -232.71291 0 1819900 -232.71291 -232.71291 -0.043379808 0.23660709 -0.41206126 0.045314751 -232.71291 0 1820000 -232.71291 -232.71291 -0.11501565 -0.05901583 -0.20377968 -0.082251439 -232.71291 0 1820100 -232.71291 -232.71291 -0.0025709253 -0.0023783052 -0.0062254674 0.00089099656 -232.71291 0 1820200 -232.71291 -232.71291 0.00060865369 -0.0007814011 0.00093222802 0.0016751342 -232.71291 0 1820300 -232.71291 -232.71291 0.0059922613 0.007211776 0.0076325975 0.0031324104 -232.71291 0 1820400 -232.71291 -232.71291 -5.3931759e-07 -6.3364712e-07 -5.9692772e-07 -3.8737792e-07 -232.71291 0 1820472 -232.71291 -232.71291 2.2355612e-08 4.5547222e-08 1.166424e-08 9.8553735e-09 -232.71291 0 Loop time of 12.6892 on 1 procs for 921 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.711822241 -232.712907691 -232.712907691 Force two-norm initial, final = 0.501041 1.0736e-10 Force max component initial, final = 0.472042 9.9726e-11 Final line search alpha, max atom move = 1 9.9726e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.276 | 11.276 | 11.276 | 0.0 | 88.86 Neigh | 0.3219 | 0.3219 | 0.3219 | 0.0 | 2.54 Comm | 0.24657 | 0.24657 | 0.24657 | 0.0 | 1.94 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.022237 | 0.022237 | 0.022237 | 0.0 | 0.18 Other | | 0.8224 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 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 : 1820472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820472 -232.77442 -232.77442 -67.124902 78.930142 5.2819674 -285.58681 -232.77442 0 1820500 -232.77619 -232.77619 4.4611948 3.8958189 5.2468976 4.240868 -232.77619 0 1820600 -232.77638 -232.77638 -1.3340168 -1.0535471 -3.0135374 0.065034174 -232.77638 0 1820700 -232.77639 -232.77639 0.027895613 -1.077262 0.04408804 1.1168608 -232.77639 0 1820800 -232.77639 -232.77639 0.21917146 0.57011629 0.043550239 0.043847854 -232.77639 0 1820900 -232.77639 -232.77639 0.003418935 0.004012517 0.003088338 0.0031559499 -232.77639 0 1820989 -232.77639 -232.77639 -5.2336771e-05 -1.1083062e-05 7.711609e-05 -0.00022304334 -232.77639 0 Loop time of 7.37635 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.77442024 -232.776386389 -232.776386389 Force two-norm initial, final = 0.663222 5.81083e-07 Force max component initial, final = 0.625336 4.88408e-07 Final line search alpha, max atom move = 1 4.88408e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3083 | 6.3083 | 6.3083 | 0.0 | 85.52 Neigh | 0.43237 | 0.43237 | 0.43237 | 0.0 | 5.86 Comm | 0.18958 | 0.18958 | 0.18958 | 0.0 | 2.57 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.01 Other | | 0.4449 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27670 ave 27670 max 27670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27670 Ave neighs/atom = 238.534 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 : 1820989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820989 -232.85347 -232.85347 -91.604343 84.82762 7.144841 -366.78549 -232.85347 0 1821000 -232.85601 -232.85601 -5.2645601 4.2580498 20.694851 -40.746581 -232.85601 0 1821100 -232.85661 -232.85661 0.29976679 0.069718256 -0.19145347 1.0210356 -232.85661 0 1821200 -232.85664 -232.85664 1.5684761 2.0961866 0.26845526 2.3407865 -232.85664 0 1821300 -232.85664 -232.85664 -0.033975258 0.020926051 0.04200186 -0.16485368 -232.85664 0 1821400 -232.85664 -232.85664 0.035622062 0.053975955 0.11568482 -0.062794592 -232.85664 0 1821500 -232.85664 -232.85664 4.8530164e-05 5.2475482e-05 -0.00011122796 0.00020434297 -232.85664 0 1821600 -232.85664 -232.85664 2.3231157e-06 3.6274469e-05 -1.7536242e-05 -1.176888e-05 -232.85664 0 1821700 -232.85664 -232.85664 7.309139e-08 1.2672412e-07 1.1654224e-07 -2.3992187e-08 -232.85664 0 1821800 -232.85664 -232.85664 -2.00275e-09 -6.1609829e-09 1.8495692e-09 -1.6968363e-09 -232.85664 0 1821819 -232.85664 -232.85664 6.5748625e-10 5.3682448e-10 5.3457249e-10 9.0106178e-10 -232.85664 0 Loop time of 11.7444 on 1 procs for 830 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.853474142 -232.856638629 -232.856638629 Force two-norm initial, final = 0.842016 5.5183e-12 Force max component initial, final = 0.802948 1.97265e-12 Final line search alpha, max atom move = 1 1.97265e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8688 | 9.8688 | 9.8688 | 0.0 | 84.03 Neigh | 0.6439 | 0.6439 | 0.6439 | 0.0 | 5.48 Comm | 0.2286 | 0.2286 | 0.2286 | 0.0 | 1.95 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.022185 | 0.022185 | 0.022185 | 0.0 | 0.19 Other | | 0.9806 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27584 ave 27584 max 27584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27584 Ave neighs/atom = 237.793 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821819 -232.94816 -232.94816 -102.32388 98.015514 11.185931 -416.17309 -232.94816 0 1821900 -232.95231 -232.95231 -1.2243652 9.7100804 -14.20964 0.8264635 -232.95231 0 1822000 -232.95251 -232.95251 -0.16309686 -0.80445538 -0.42645574 0.74162053 -232.95251 0 1822100 -232.95252 -232.95252 0.63562081 -0.47300037 1.0823834 1.2974794 -232.95252 0 1822200 -232.95252 -232.95252 -0.11909662 0.54985201 -0.024768716 -0.88237316 -232.95252 0 1822300 -232.95252 -232.95252 0.025501538 -0.041296111 0.059995914 0.057804812 -232.95252 0 1822400 -232.95252 -232.95252 -0.00068193478 -0.00081690032 -0.00057829604 -0.00065060798 -232.95252 0 1822405 -232.95252 -232.95252 0.00014057512 0.00011882213 0.00014642744 0.00015647579 -232.95252 0 Loop time of 8.61607 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.948155676 -232.95251768 -232.95251768 Force two-norm initial, final = 0.9576 7.12165e-07 Force max component initial, final = 0.910786 3.42467e-07 Final line search alpha, max atom move = 1 3.42467e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0201 | 7.0201 | 7.0201 | 0.0 | 81.48 Neigh | 0.80632 | 0.80632 | 0.80632 | 0.0 | 9.36 Comm | 0.1972 | 0.1972 | 0.1972 | 0.0 | 2.29 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.01 Other | | 0.591 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27568 ave 27568 max 27568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27568 Ave neighs/atom = 237.655 Neighbor list builds = 140 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 : 1822405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822405 -233.05682 -233.05682 -110.02321 108.95267 20.034761 -459.05706 -233.05682 0 1822500 -233.06227 -233.06227 9.4426559 -14.363902 28.149377 14.542493 -233.06227 0 1822600 -233.06231 -233.06231 -0.51387824 0.026727623 -2.3823696 0.81400722 -233.06231 0 1822700 -233.06231 -233.06231 0.13620295 0.041579043 0.39301139 -0.025981579 -233.06231 0 1822800 -233.06231 -233.06231 -0.12212032 -0.41338324 -0.075993212 0.1230155 -233.06231 0 1822900 -233.06231 -233.06231 0.04537798 0.14969948 0.086741006 -0.10030655 -233.06231 0 1823000 -233.06231 -233.06231 -0.0031148671 -0.0031621637 -0.0065985835 0.00041614572 -233.06231 0 1823044 -233.06231 -233.06231 -0.00011697518 -0.0058749091 -6.4982751e-05 0.0055889663 -233.06231 0 Loop time of 9.10724 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.056821563 -233.062312859 -233.062312859 Force two-norm initial, final = 1.058 1.83996e-05 Force max component initial, final = 1.00429 1.28458e-05 Final line search alpha, max atom move = 1 1.28458e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6783 | 7.6783 | 7.6783 | 0.0 | 84.31 Neigh | 0.61881 | 0.61881 | 0.61881 | 0.0 | 6.79 Comm | 0.29943 | 0.29943 | 0.29943 | 0.0 | 3.29 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.01 Other | | 0.509 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27607 ave 27607 max 27607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27607 Ave neighs/atom = 237.991 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823044 -233.17683 -233.17683 -120.62578 109.3346 29.936038 -501.14799 -233.17683 0 1823100 -233.18313 -233.18313 -4.2528112 8.4078852 -12.806419 -8.3599002 -233.18313 0 1823200 -233.18344 -233.18344 -0.74334077 -0.96052827 -2.1188426 0.84934857 -233.18344 0 1823300 -233.18344 -233.18344 0.13365228 -0.055118864 -1.4345104 1.8905861 -233.18344 0 1823400 -233.18344 -233.18344 0.018281725 0.066884867 -0.036355397 0.024315705 -233.18344 0 1823500 -233.18344 -233.18344 -0.018313801 -0.010122796 -0.032830638 -0.011987969 -233.18344 0 1823600 -233.18344 -233.18344 -5.8561332e-06 -5.9417856e-06 -9.7828567e-07 -1.0648328e-05 -233.18344 0 1823700 -233.18344 -233.18344 -6.933511e-07 -1.3935408e-06 2.4586344e-06 -3.1451469e-06 -233.18344 0 1823800 -233.18344 -233.18344 5.0787739e-08 2.5517588e-07 -1.1714397e-07 1.4331302e-08 -233.18344 0 1823889 -233.18344 -233.18344 2.3371566e-09 1.4097413e-09 2.3261811e-09 3.2755474e-09 -233.18344 0 Loop time of 11.8533 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.176832671 -233.183440563 -233.183440563 Force two-norm initial, final = 1.15085 1.01871e-11 Force max component initial, final = 1.09597 7.16425e-12 Final line search alpha, max atom move = 1 7.16425e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.059 | 10.059 | 10.059 | 0.0 | 84.86 Neigh | 0.48742 | 0.48742 | 0.48742 | 0.0 | 4.11 Comm | 0.43744 | 0.43744 | 0.43744 | 0.0 | 3.69 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.00 Modify | 0.0017245 | 0.0017245 | 0.0017245 | 0.0 | 0.01 Other | | 0.8678 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27623 ave 27623 max 27623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27623 Ave neighs/atom = 238.129 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 : 1823889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823889 -233.30467 -233.30467 -126.32541 98.444356 37.860562 -515.28114 -233.30467 0 1823900 -233.31053 -233.31053 -7.5442977 14.983338 11.57392 -49.190151 -233.31053 0 1824000 -233.31197 -233.31197 3.3709644 -8.8986958 9.8943465 9.1172427 -233.31197 0 1824100 -233.31198 -233.31198 -0.56729776 -2.364354 1.1847432 -0.52228246 -233.31198 0 1824200 -233.31198 -233.31198 -0.72794681 -0.56980065 1.130234 -2.7442738 -233.31198 0 1824300 -233.31198 -233.31198 -0.030212293 0.082747368 0.28996952 -0.46335376 -233.31198 0 1824400 -233.31198 -233.31198 0.051096279 0.085373665 -0.0017207497 0.06963592 -233.31198 0 1824500 -233.31198 -233.31198 0.013826245 0.015265938 0.0053681913 0.020844606 -233.31198 0 1824600 -233.31198 -233.31198 -0.0053359689 -0.0030947598 -0.0075720202 -0.0053411265 -233.31198 0 1824604 -233.31198 -233.31198 0.00096644423 0.00053590232 0.0013889315 0.00097449883 -233.31198 0 Loop time of 10.1933 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 = -233.304670693 -233.311979385 -233.311979385 Force two-norm initial, final = 1.17908 4.09395e-06 Force max component initial, final = 1.12643 3.03522e-06 Final line search alpha, max atom move = 1 3.03522e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9214 | 8.9214 | 8.9214 | 0.0 | 87.52 Neigh | 0.61591 | 0.61591 | 0.61591 | 0.0 | 6.04 Comm | 0.17777 | 0.17777 | 0.17777 | 0.0 | 1.74 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0014515 | 0.0014515 | 0.0014515 | 0.0 | 0.01 Other | | 0.4765 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27629 ave 27629 max 27629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27629 Ave neighs/atom = 238.181 Neighbor list builds = 116 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 : 1824604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824604 -233.43504 -233.43504 -125.02684 81.989263 53.567882 -510.63767 -233.43504 0 1824700 -233.44221 -233.44221 7.278637 4.8894839 9.3718999 7.5745273 -233.44221 0 1824800 -233.44239 -233.44239 3.4693434 3.0701803 4.7210615 2.6167884 -233.44239 0 1824900 -233.44239 -233.44239 -0.76656924 -0.8265533 0.21449552 -1.6876499 -233.44239 0 1825000 -233.44239 -233.44239 0.035268633 0.051669008 0.02478156 0.02935533 -233.44239 0 1825100 -233.44239 -233.44239 0.0011889934 -0.0020059515 0.0048262712 0.00074666062 -233.44239 0 1825200 -233.44239 -233.44239 0.0022931927 0.0072601095 -0.0022695485 0.0018890173 -233.44239 0 1825300 -233.44239 -233.44239 6.3789073e-05 7.5231568e-05 2.5032348e-05 9.1103303e-05 -233.44239 0 1825400 -233.44239 -233.44239 -1.7049165e-08 -2.6398696e-07 4.3343882e-07 -2.2059936e-07 -233.44239 0 1825466 -233.44239 -233.44239 8.2436943e-10 8.1035123e-09 -1.4751609e-08 9.1212047e-09 -233.44239 0 Loop time of 12.3079 on 1 procs for 862 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.435041988 -233.442390916 -233.442390916 Force two-norm initial, final = 1.16614 6.81924e-11 Force max component initial, final = 1.11584 3.22233e-11 Final line search alpha, max atom move = 1 3.22233e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.11 | 10.11 | 10.11 | 0.0 | 82.14 Neigh | 0.86723 | 0.86723 | 0.86723 | 0.0 | 7.05 Comm | 0.32709 | 0.32709 | 0.32709 | 0.0 | 2.66 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.022142 | 0.022142 | 0.022142 | 0.0 | 0.18 Other | | 0.9816 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27605 ave 27605 max 27605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27605 Ave neighs/atom = 237.974 Neighbor list builds = 147 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825466 -233.56087 -233.56087 -120.50822 52.592488 70.516935 -484.63407 -233.56087 0 1825500 -233.56656 -233.56656 26.465208 33.984502 36.755246 8.6558756 -233.56656 0 1825600 -233.56741 -233.56741 -16.61314 -15.871041 -11.698874 -22.269505 -233.56741 0 1825700 -233.5676 -233.5676 0.84428133 1.1185144 0.30879161 1.105538 -233.5676 0 1825800 -233.5676 -233.5676 0.071276008 0.29068406 0.1986253 -0.27548134 -233.5676 0 1825900 -233.5676 -233.5676 0.05533993 -0.11434604 -0.053560027 0.33392586 -233.5676 0 1826000 -233.5676 -233.5676 0.011641842 0.026226315 0.025618587 -0.016919376 -233.5676 0 1826100 -233.5676 -233.5676 0.00032435088 0.00018032159 0.00038362634 0.00040910472 -233.5676 0 1826200 -233.5676 -233.5676 6.1630152e-06 -2.2474382e-06 1.5838283e-05 4.8982008e-06 -233.5676 0 1826300 -233.5676 -233.5676 -1.5629337e-10 3.5700985e-08 -8.0379726e-09 -2.8131892e-08 -233.5676 0 1826303 -233.5676 -233.5676 7.2551114e-09 5.2489451e-09 1.2895754e-08 3.6206354e-09 -233.5676 0 Loop time of 12.9187 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 = -233.560865674 -233.567601739 -233.567601739 Force two-norm initial, final = 1.10479 3.66967e-11 Force max component initial, final = 1.05861 2.81584e-11 Final line search alpha, max atom move = 1 2.81584e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.07 | 10.07 | 10.07 | 0.0 | 77.95 Neigh | 1.6691 | 1.6691 | 1.6691 | 0.0 | 12.92 Comm | 0.33733 | 0.33733 | 0.33733 | 0.0 | 2.61 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.018027 | 0.018027 | 0.018027 | 0.0 | 0.14 Other | | 0.8244 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27602 ave 27602 max 27602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27602 Ave neighs/atom = 237.948 Neighbor list builds = 310 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826303 -233.67404 -233.67404 -108.60471 13.000805 91.260272 -430.0752 -233.67404 0 1826400 -233.67932 -233.67932 14.572192 18.269124 -4.3758569 29.82331 -233.67932 0 1826500 -233.67942 -233.67942 -0.15908703 0.01281395 -0.37600042 -0.11407462 -233.67942 0 1826600 -233.67942 -233.67942 -0.39487011 -0.29642678 -0.88926395 0.0010804158 -233.67942 0 1826700 -233.67942 -233.67942 -0.077707031 -0.071054554 -0.075541726 -0.086524813 -233.67942 0 1826800 -233.67942 -233.67942 -0.0013963859 0.03019225 -0.048805442 0.014424035 -233.67942 0 1826900 -233.67942 -233.67942 0.0051039536 0.010104191 -0.0030015188 0.0082091888 -233.67942 0 1827000 -233.67942 -233.67942 0.0021287704 0.0021500363 0.0023354671 0.0019008078 -233.67942 0 1827100 -233.67942 -233.67942 -1.9596678e-08 -3.1061811e-07 3.5488685e-07 -1.0305877e-07 -233.67942 0 1827200 -233.67942 -233.67942 2.9196457e-10 -1.9439966e-10 6.8794357e-10 3.823498e-10 -233.67942 0 1827300 -233.67942 -233.67942 3.1305996e-10 5.83865e-10 1.3500906e-09 -9.9477573e-10 -233.67942 0 1827303 -233.67942 -233.67942 -3.9470715e-10 -1.841637e-10 -6.7799905e-10 -3.2195869e-10 -233.67942 0 Loop time of 13.922 on 1 procs for 1000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.674040678 -233.679418145 -233.679418145 Force two-norm initial, final = 0.986257 2.56541e-12 Force max component initial, final = 0.939109 1.47991e-12 Final line search alpha, max atom move = 1 1.47991e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.339 | 12.339 | 12.339 | 0.0 | 88.63 Neigh | 0.50344 | 0.50344 | 0.50344 | 0.0 | 3.62 Comm | 0.3356 | 0.3356 | 0.3356 | 0.0 | 2.41 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.0020392 | 0.0020392 | 0.0020392 | 0.0 | 0.01 Other | | 0.7416 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27603 ave 27603 max 27603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27603 Ave neighs/atom = 237.957 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 : 1827303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827303 -233.76622 -233.76622 -86.046753 -30.533404 114.97017 -342.57702 -233.76622 0 1827400 -233.76971 -233.76971 0.78940997 3.6602224 5.2713755 -6.563368 -233.76971 0 1827500 -233.76974 -233.76974 0.71692673 -0.561919 1.5689918 1.1437074 -233.76974 0 1827600 -233.76974 -233.76974 0.17796004 -0.013969898 0.35653179 0.19131824 -233.76974 0 1827700 -233.76974 -233.76974 0.083593916 0.82351479 -0.41574661 -0.15698644 -233.76974 0 1827800 -233.76974 -233.76974 0.0099734509 0.0098091125 0.0891193 -0.069008059 -233.76974 0 1827900 -233.76974 -233.76974 -0.0062618907 -0.31764377 0.12942265 0.16943545 -233.76974 0 1828000 -233.76974 -233.76974 -0.010276047 -0.013390489 -0.008495772 -0.0089418795 -233.76974 0 1828100 -233.76974 -233.76974 0.0098939274 0.003629346 0.015681447 0.01037099 -233.76974 0 1828200 -233.76974 -233.76974 -5.6934096e-05 -9.9188405e-05 -3.4969795e-05 -3.6644089e-05 -233.76974 0 1828300 -233.76974 -233.76974 -4.5509397e-07 -9.352237e-07 -1.2863873e-06 8.5632909e-07 -233.76974 0 1828400 -233.76974 -233.76974 1.3127468e-07 -3.9694154e-06 -1.933933e-07 4.5566327e-06 -233.76974 0 1828500 -233.76974 -233.76974 1.065265e-09 4.5383903e-10 1.2823427e-09 1.4596133e-09 -233.76974 0 1828506 -233.76974 -233.76974 3.2597267e-09 4.4941549e-09 4.2099185e-09 1.0751068e-09 -233.76974 0 Loop time of 16.6443 on 1 procs for 1203 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 = -233.766223036 -233.769738477 -233.769738477 Force two-norm initial, final = 0.812201 1.38256e-11 Force max component initial, final = 0.747826 9.80809e-12 Final line search alpha, max atom move = 1 9.80809e-12 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.463 | 14.463 | 14.463 | 0.0 | 86.89 Neigh | 0.688 | 0.688 | 0.688 | 0.0 | 4.13 Comm | 0.34692 | 0.34692 | 0.34692 | 0.0 | 2.08 Output | 0.016798 | 0.016798 | 0.016798 | 0.0 | 0.10 Modify | 0.022797 | 0.022797 | 0.022797 | 0.0 | 0.14 Other | | 1.107 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27595 ave 27595 max 27595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27595 Ave neighs/atom = 237.888 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 : 1828506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828506 -233.83062 -233.83062 -61.285625 -83.336674 136.8004 -237.3206 -233.83062 0 1828600 -233.83235 -233.83235 1.9062174 -1.3498654 0.97153071 6.0969868 -233.83235 0 1828700 -233.83236 -233.83236 1.0043816 2.574715 0.94842487 -0.50999522 -233.83236 0 1828800 -233.83236 -233.83236 -0.070366693 0.4677484 -0.76979395 0.090945468 -233.83236 0 1828900 -233.83236 -233.83236 0.0040068193 0.0073375085 -0.00092317427 0.0056061237 -233.83236 0 1829000 -233.83236 -233.83236 -0.00048694396 0.0017006176 -0.0042747869 0.0011133375 -233.83236 0 1829096 -233.83236 -233.83236 -0.0009083204 -0.0069114992 -0.0026189027 0.0068054407 -233.83236 0 Loop time of 8.39468 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.830619749 -233.832358644 -233.832358644 Force two-norm initial, final = 0.637696 2.27897e-05 Force max component initial, final = 0.517939 1.50832e-05 Final line search alpha, max atom move = 1 1.50832e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1329 | 7.1329 | 7.1329 | 0.0 | 84.97 Neigh | 0.52861 | 0.52861 | 0.52861 | 0.0 | 6.30 Comm | 0.21834 | 0.21834 | 0.21834 | 0.0 | 2.60 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.01 Other | | 0.5134 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27599 ave 27599 max 27599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27599 Ave neighs/atom = 237.922 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 : 1829096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829096 -233.86382 -233.86382 -30.078927 -128.6198 158.51262 -120.1296 -233.86382 0 1829100 -233.86404 -233.86404 99.848019 19.806505 138.60551 141.13204 -233.86404 0 1829200 -233.86435 -233.86435 -2.7962432 -2.8839366 0.76784554 -6.2726387 -233.86435 0 1829300 -233.86435 -233.86435 0.4736667 -0.11455374 0.37646104 1.1590928 -233.86435 0 1829400 -233.86436 -233.86436 0.015056967 0.0026310403 0.00025784158 0.042282018 -233.86436 0 1829500 -233.86436 -233.86436 -0.021670239 -0.032641512 -0.05056263 0.018193424 -233.86436 0 1829600 -233.86436 -233.86436 -0.0002069487 -0.00012556728 -0.00026970638 -0.00022557245 -233.86436 0 1829683 -233.86436 -233.86436 0.00019974832 8.1672493e-05 0.00023357367 0.00028399879 -233.86436 0 Loop time of 8.25482 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 = -233.863819785 -233.8643554 -233.8643554 Force two-norm initial, final = 0.521107 8.26387e-07 Force max component initial, final = 0.345892 6.19758e-07 Final line search alpha, max atom move = 1 6.19758e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2041 | 7.2041 | 7.2041 | 0.0 | 87.27 Neigh | 0.35618 | 0.35618 | 0.35618 | 0.0 | 4.31 Comm | 0.097912 | 0.097912 | 0.097912 | 0.0 | 1.19 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.01 Other | | 0.5952 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27620 ave 27620 max 27620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27620 Ave neighs/atom = 238.103 Neighbor list builds = 68 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 : 1829683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829683 -233.86679 -233.86679 -2.8559516 -165.61289 165.25925 -8.2142119 -233.86679 0 1829700 -233.86692 -233.86692 3.3481089 2.8085376 2.0617211 5.1740681 -233.86692 0 1829800 -233.86693 -233.86693 -1.716556 -1.0851164 -2.3773663 -1.6871855 -233.86693 0 1829900 -233.86693 -233.86693 0.43581282 -0.36930051 0.768937 0.90780197 -233.86693 0 1830000 -233.86693 -233.86693 -0.57715405 -0.81742614 -0.22086532 -0.69317068 -233.86693 0 1830100 -233.86693 -233.86693 0.059892317 0.13738395 -0.077605831 0.11989883 -233.86693 0 1830200 -233.86693 -233.86693 -0.012111954 -0.034999114 0.022552521 -0.023889268 -233.86693 0 1830300 -233.86693 -233.86693 -0.0018978088 -0.0033536324 -0.0043134789 0.001973685 -233.86693 0 1830341 -233.86693 -233.86693 0.0014510403 -0.01011239 0.017755124 -0.0032896128 -233.86693 0 Loop time of 9.04399 on 1 procs for 658 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 = -233.866793722 -233.866928566 -233.866928566 Force two-norm initial, final = 0.51108 4.66759e-05 Force max component initial, final = 0.361359 3.8729e-05 Final line search alpha, max atom move = 1 3.8729e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9465 | 7.9465 | 7.9465 | 0.0 | 87.86 Neigh | 0.29234 | 0.29234 | 0.29234 | 0.0 | 3.23 Comm | 0.15724 | 0.15724 | 0.15724 | 0.0 | 1.74 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 0.01 Other | | 0.6464 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27612 ave 27612 max 27612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27612 Ave neighs/atom = 238.034 Neighbor list builds = 47 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830341 -233.84471 -233.84471 23.594014 -188.01421 171.11091 87.685341 -233.84471 0 1830400 -233.84506 -233.84506 -4.7863627 -5.4665753 -8.7807895 -0.11172331 -233.84506 0 1830500 -233.84507 -233.84507 -0.5319897 -1.0629886 -1.810691 1.2777105 -233.84507 0 1830600 -233.84507 -233.84507 -0.083987256 -0.21264443 0.084550127 -0.12386747 -233.84507 0 1830700 -233.84507 -233.84507 -0.4957117 -0.49381617 -0.41599918 -0.57731974 -233.84507 0 1830800 -233.84507 -233.84507 0.047314744 0.079528746 0.0024214448 0.059994041 -233.84507 0 1830900 -233.84507 -233.84507 0.026754754 0.029087326 0.02150535 0.029671587 -233.84507 0 1831000 -233.84507 -233.84507 0.00046294292 0.013301981 -0.0031371067 -0.0087760453 -233.84507 0 1831100 -233.84507 -233.84507 -0.00070416916 -0.007243373 -0.0037635965 0.008894462 -233.84507 0 1831200 -233.84507 -233.84507 -0.00011554821 -0.00036542693 -6.5261392e-05 8.4043703e-05 -233.84507 0 1831272 -233.84507 -233.84507 -3.6314566e-06 -9.5156707e-06 -2.3841063e-06 1.0054073e-06 -233.84507 0 Loop time of 12.5593 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.844706631 -233.845065825 -233.845065825 Force two-norm initial, final = 0.588732 2.31452e-08 Force max component initial, final = 0.410235 2.07708e-08 Final line search alpha, max atom move = 1 2.07708e-08 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.361 | 11.361 | 11.361 | 0.0 | 90.46 Neigh | 0.11915 | 0.11915 | 0.11915 | 0.0 | 0.95 Comm | 0.17538 | 0.17538 | 0.17538 | 0.0 | 1.40 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.00 Modify | 0.018189 | 0.018189 | 0.018189 | 0.0 | 0.14 Other | | 0.885 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27612 ave 27612 max 27612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27612 Ave neighs/atom = 238.034 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831272 -233.87757 -233.87757 -34.328306 -1.6944441 25.21318 -126.50365 -233.87757 0 1831300 -233.878 -233.878 -6.9510695 10.236877 -20.297121 -10.792964 -233.878 0 1831400 -233.87804 -233.87804 -0.16120533 -2.4140368 -0.85430899 2.7847298 -233.87804 0 1831500 -233.87805 -233.87805 0.51718993 0.5889206 -0.6189379 1.5815871 -233.87805 0 1831600 -233.87805 -233.87805 0.65534899 0.81057549 1.1256387 0.029832775 -233.87805 0 1831700 -233.87805 -233.87805 -0.058886242 -0.0064423333 -0.095962474 -0.074253919 -233.87805 0 1831800 -233.87805 -233.87805 0.00017736086 0.0012407344 0.0047039892 -0.005412641 -233.87805 0 1831900 -233.87805 -233.87805 -3.3693881e-05 5.5919344e-05 -9.9017584e-05 -5.7983404e-05 -233.87805 0 1832000 -233.87805 -233.87805 9.6449153e-07 -2.303756e-06 -1.5628759e-06 6.7601065e-06 -233.87805 0 1832100 -233.87805 -233.87805 -9.3046828e-10 -3.9032961e-09 -1.7059259e-09 2.8178171e-09 -233.87805 0 1832151 -233.87805 -233.87805 -1.7397546e-09 -3.3705573e-09 -1.8631993e-09 1.4492728e-11 -233.87805 0 Loop time of 12.254 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 = -233.877574685 -233.878048555 -233.878048555 Force two-norm initial, final = 0.289376 8.53508e-12 Force max component initial, final = 0.276038 7.35412e-12 Final line search alpha, max atom move = 1 7.35412e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.635 | 10.635 | 10.635 | 0.0 | 86.78 Neigh | 0.5143 | 0.5143 | 0.5143 | 0.0 | 4.20 Comm | 0.31186 | 0.31186 | 0.31186 | 0.0 | 2.54 Output | 0.020717 | 0.020717 | 0.020717 | 0.0 | 0.17 Modify | 0.0017757 | 0.0017757 | 0.0017757 | 0.0 | 0.01 Other | | 0.7708 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27620 ave 27620 max 27620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27620 Ave neighs/atom = 238.103 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832151 -233.8433 -233.8433 36.504911 -200.42331 175.67868 134.25936 -233.8433 0 1832200 -233.84393 -233.84393 4.0407065 0.57900148 6.5355106 5.0076074 -233.84393 0 1832300 -233.84395 -233.84395 -0.27221275 -0.83712972 0.049066878 -0.028575414 -233.84395 0 1832400 -233.84395 -233.84395 -0.18024013 -0.11920343 -0.22240677 -0.1991102 -233.84395 0 1832500 -233.84395 -233.84395 0.0039391868 -0.067519617 0.12566383 -0.046326655 -233.84395 0 1832600 -233.84395 -233.84395 -0.0040624543 0.00059393844 0.0022190748 -0.015000376 -233.84395 0 1832700 -233.84395 -233.84395 -1.1515553e-05 -7.5951832e-06 -1.4083746e-05 -1.286773e-05 -233.84395 0 1832800 -233.84395 -233.84395 2.225398e-08 1.227547e-08 1.0319495e-08 4.4166974e-08 -233.84395 0 1832854 -233.84395 -233.84395 5.5725088e-09 -2.4188383e-08 1.5542427e-08 2.5363482e-08 -233.84395 0 Loop time of 9.57603 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 = -233.843304867 -233.843953682 -233.843953682 Force two-norm initial, final = 0.655086 2.31853e-10 Force max component initial, final = 0.437299 5.53362e-11 Final line search alpha, max atom move = 1 5.53362e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4538 | 8.4538 | 8.4538 | 0.0 | 88.28 Neigh | 0.27095 | 0.27095 | 0.27095 | 0.0 | 2.83 Comm | 0.29009 | 0.29009 | 0.29009 | 0.0 | 3.03 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0014367 | 0.0014367 | 0.0014367 | 0.0 | 0.02 Other | | 0.5595 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27668 ave 27668 max 27668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27668 Ave neighs/atom = 238.517 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 : 1832854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832854 -233.79867 -233.79867 44.810644 -199.53736 160.85744 173.11184 -233.79867 0 1832900 -233.79956 -233.79956 8.0920592 9.2887061 2.1841923 12.803279 -233.79956 0 1833000 -233.79962 -233.79962 -7.2199828 -7.2979684 -10.072035 -4.289945 -233.79962 0 1833100 -233.79963 -233.79963 0.34212584 -0.53238781 0.83459831 0.72416703 -233.79963 0 1833200 -233.79963 -233.79963 -0.064087318 0.22526593 -0.24485174 -0.17267615 -233.79963 0 1833300 -233.79963 -233.79963 -0.024394347 -0.091840308 0.034600249 -0.015942981 -233.79963 0 1833400 -233.79963 -233.79963 -0.007412443 0.0023420591 -0.016008736 -0.0085706524 -233.79963 0 1833500 -233.79963 -233.79963 -2.9534173e-05 -1.7580669e-05 -3.0593881e-05 -4.0427968e-05 -233.79963 0 1833600 -233.79963 -233.79963 -5.8155724e-06 -6.89607e-06 -1.9726035e-05 9.175388e-06 -233.79963 0 1833643 -233.79963 -233.79963 1.0241931e-08 3.3641037e-08 -1.0917168e-08 8.0019247e-09 -233.79963 0 Loop time of 11.4791 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.798668017 -233.799626743 -233.799626743 Force two-norm initial, final = 0.681207 9.33125e-11 Force max component initial, final = 0.435403 7.34394e-11 Final line search alpha, max atom move = 1 7.34394e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.614 | 9.614 | 9.614 | 0.0 | 83.75 Neigh | 0.8498 | 0.8498 | 0.8498 | 0.0 | 7.40 Comm | 0.35762 | 0.35762 | 0.35762 | 0.0 | 3.12 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0016017 | 0.0016017 | 0.0016017 | 0.0 | 0.01 Other | | 0.6558 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27798 ave 27798 max 27798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27798 Ave neighs/atom = 239.638 Neighbor list builds = 166 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 : 1833643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833643 -233.75153 -233.75153 46.237672 -182.13366 137.42968 183.417 -233.75153 0 1833700 -233.75253 -233.75253 5.1366314 9.5253096 -3.1142956 8.9988802 -233.75253 0 1833800 -233.75255 -233.75255 2.4071639 0.77688982 1.0161245 5.4284774 -233.75255 0 1833900 -233.75256 -233.75256 0.54686595 0.71392887 0.20297739 0.7236916 -233.75256 0 1834000 -233.75256 -233.75256 -0.84723532 -0.68084893 -1.4630094 -0.39784762 -233.75256 0 1834100 -233.75256 -233.75256 -0.13123335 -0.075566425 -0.21920046 -0.098933165 -233.75256 0 1834200 -233.75256 -233.75256 -0.097133925 -0.15943032 -0.052912333 -0.079059119 -233.75256 0 1834300 -233.75256 -233.75256 -0.0084246165 -0.0047770784 -0.014005599 -0.0064911723 -233.75256 0 1834386 -233.75256 -233.75256 -0.00034560676 -0.012189106 0.0089761771 0.0021761087 -233.75256 0 Loop time of 10.2323 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.751529713 -233.752556119 -233.752556119 Force two-norm initial, final = 0.646378 3.60125e-05 Force max component initial, final = 0.40027 2.66109e-05 Final line search alpha, max atom move = 1 2.66109e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9224 | 8.9224 | 8.9224 | 0.0 | 87.20 Neigh | 0.25746 | 0.25746 | 0.25746 | 0.0 | 2.52 Comm | 0.32152 | 0.32152 | 0.32152 | 0.0 | 3.14 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.0014975 | 0.0014975 | 0.0014975 | 0.0 | 0.01 Other | | 0.7292 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27806 ave 27806 max 27806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27806 Ave neighs/atom = 239.707 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 : 1834386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834386 -233.70795 -233.70795 41.304021 -153.78339 112.05966 165.63579 -233.70795 0 1834400 -233.70864 -233.70864 -50.955631 -23.531285 -47.061731 -82.273877 -233.70864 0 1834500 -233.70879 -233.70879 1.5455378 1.9384182 2.5686433 0.12955198 -233.70879 0 1834600 -233.70879 -233.70879 0.18483854 1.2430565 -0.041774804 -0.6467661 -233.70879 0 1834700 -233.7088 -233.7088 -0.42875597 -0.17075185 -1.18675 0.071233898 -233.7088 0 1834800 -233.7088 -233.7088 0.063194514 0.082103326 0.018279316 0.089200901 -233.7088 0 1834900 -233.7088 -233.7088 0.011282324 0.016126056 -0.025985102 0.043706017 -233.7088 0 1835000 -233.7088 -233.7088 -0.00056496418 -0.0084618792 0.0014856929 0.0052812938 -233.7088 0 1835100 -233.7088 -233.7088 6.26694e-07 -0.00012973181 -7.4987467e-05 0.00020659936 -233.7088 0 1835193 -233.7088 -233.7088 2.0004045e-07 3.159898e-07 1.4090973e-07 1.4322182e-07 -233.7088 0 Loop time of 11.1363 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.707945173 -233.708796665 -233.708796665 Force two-norm initial, final = 0.55809 8.63092e-10 Force max component initial, final = 0.361506 6.89891e-10 Final line search alpha, max atom move = 1 6.89891e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7294 | 9.7294 | 9.7294 | 0.0 | 87.37 Neigh | 0.35688 | 0.35688 | 0.35688 | 0.0 | 3.20 Comm | 0.22783 | 0.22783 | 0.22783 | 0.0 | 2.05 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.0016508 | 0.0016508 | 0.0016508 | 0.0 | 0.01 Other | | 0.8202 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27810 ave 27810 max 27810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27810 Ave neighs/atom = 239.741 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 : 1835193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835193 -233.67241 -233.67241 35.742087 -116.90306 84.103869 140.02545 -233.67241 0 1835200 -233.6728 -233.6728 5.3609714 9.6132835 7.311673 -0.84204227 -233.6728 0 1835300 -233.67298 -233.67298 0.14080565 -0.60596674 -0.97813136 2.0065151 -233.67298 0 1835400 -233.67298 -233.67298 -1.7735288 -3.8332341 -0.39292868 -1.0944235 -233.67298 0 1835500 -233.67298 -233.67298 -0.012389399 0.15768241 -0.099083878 -0.095766733 -233.67298 0 1835600 -233.67298 -233.67298 0.0057790837 -0.049874523 -0.016446583 0.083658358 -233.67298 0 1835700 -233.67298 -233.67298 -0.018100448 -0.026208585 -0.0078214811 -0.020271277 -233.67298 0 1835800 -233.67298 -233.67298 0.0024764365 0.0039128472 0.0015385805 0.0019778819 -233.67298 0 1835900 -233.67298 -233.67298 -0.00067112732 -0.00014800876 -0.0001786866 -0.0016866866 -233.67298 0 1836000 -233.67298 -233.67298 -1.5184104e-07 -1.0572013e-06 -1.0047988e-06 1.606477e-06 -233.67298 0 1836100 -233.67298 -233.67298 1.1628661e-08 7.4041653e-09 1.4068113e-08 1.3413706e-08 -233.67298 0 1836126 -233.67298 -233.67298 2.4779805e-09 2.8666316e-09 5.6304536e-09 -1.0631438e-09 -233.67298 0 Loop time of 12.8083 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.672409202 -233.672983777 -233.672983777 Force two-norm initial, final = 0.444783 1.58147e-11 Force max component initial, final = 0.305642 1.22897e-11 Final line search alpha, max atom move = 1 1.22897e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.235 | 11.235 | 11.235 | 0.0 | 87.72 Neigh | 0.29569 | 0.29569 | 0.29569 | 0.0 | 2.31 Comm | 0.28345 | 0.28345 | 0.28345 | 0.0 | 2.21 Output | 0.020812 | 0.020812 | 0.020812 | 0.0 | 0.16 Modify | 0.022272 | 0.022272 | 0.022272 | 0.0 | 0.17 Other | | 0.9512 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27817 ave 27817 max 27817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27817 Ave neighs/atom = 239.802 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 : 1836126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836126 -233.64798 -233.64798 25.102909 -76.050089 57.566476 93.79234 -233.64798 0 1836200 -233.64825 -233.64825 -1.9342788 -2.4864375 -4.3772867 1.0608878 -233.64825 0 1836300 -233.64825 -233.64825 -0.020918316 -0.46065712 0.23282409 0.16507808 -233.64825 0 1836400 -233.64825 -233.64825 -0.055624602 -0.21237388 0.23725916 -0.19175909 -233.64825 0 1836500 -233.64825 -233.64825 -0.0015030016 0.14236157 -0.08930691 -0.057563668 -233.64825 0 1836600 -233.64825 -233.64825 0.11021953 0.25525883 -0.0094873444 0.084887104 -233.64825 0 1836700 -233.64825 -233.64825 -0.001854797 0.063193617 -0.011316422 -0.057441585 -233.64825 0 1836800 -233.64825 -233.64825 0.00077156224 -0.0014097191 0.017473493 -0.013749087 -233.64825 0 1836900 -233.64825 -233.64825 0.0023745199 0.0028960183 0.0017891502 0.0024383911 -233.64825 0 1837000 -233.64825 -233.64825 6.3983262e-08 -6.3374179e-07 -3.0347888e-07 1.1291705e-06 -233.64825 0 1837100 -233.64825 -233.64825 3.4025723e-08 3.2339808e-08 -1.6210864e-08 8.5948225e-08 -233.64825 0 1837109 -233.64825 -233.64825 1.6233093e-08 4.0621103e-08 2.1515291e-09 5.9266484e-09 -233.64825 0 Loop time of 13.2896 on 1 procs for 983 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 = -233.647981354 -233.648251378 -233.648251378 Force two-norm initial, final = 0.296567 9.01011e-11 Force max component initial, final = 0.204745 8.86894e-11 Final line search alpha, max atom move = 1 8.86894e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.88 | 11.88 | 11.88 | 0.0 | 89.39 Neigh | 0.16578 | 0.16578 | 0.16578 | 0.0 | 1.25 Comm | 0.29205 | 0.29205 | 0.29205 | 0.0 | 2.20 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0019944 | 0.0019944 | 0.0019944 | 0.0 | 0.02 Other | | 0.9498 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27843 ave 27843 max 27843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27843 Ave neighs/atom = 240.026 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 : 1837109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837109 -233.6366 -233.6366 13.08519 -35.213485 27.199744 47.269311 -233.6366 0 1837200 -233.63667 -233.63667 -0.044482793 0.045703497 0.0048501685 -0.18400204 -233.63667 0 1837300 -233.63667 -233.63667 0.15098693 0.37806916 -0.081476953 0.15636857 -233.63667 0 1837400 -233.63667 -233.63667 0.052362396 0.01174009 0.084111689 0.061235409 -233.63667 0 1837500 -233.63667 -233.63667 0.013703096 0.041375705 -0.02985019 0.029583774 -233.63667 0 1837600 -233.63667 -233.63667 0.011515144 -0.0019135825 -0.00081646999 0.037275484 -233.63667 0 1837700 -233.63667 -233.63667 0.00082271312 0.00093269776 0.00018164653 0.0013537951 -233.63667 0 1837800 -233.63667 -233.63667 4.267181e-05 3.8624643e-05 3.4530567e-05 5.4860219e-05 -233.63667 0 1837850 -233.63667 -233.63667 1.0406165e-07 -4.1028875e-08 3.6177766e-07 -8.5638468e-09 -233.63667 0 Loop time of 9.99211 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 = -233.636597252 -233.636665977 -233.636665977 Force two-norm initial, final = 0.144004 4.11822e-08 Force max component initial, final = 0.103193 9.0853e-09 Final line search alpha, max atom move = 1 9.0853e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0778 | 9.0778 | 9.0778 | 0.0 | 90.85 Neigh | 0.033149 | 0.033149 | 0.033149 | 0.0 | 0.33 Comm | 0.21254 | 0.21254 | 0.21254 | 0.0 | 2.13 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.021819 | 0.021819 | 0.021819 | 0.0 | 0.22 Other | | 0.6466 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27865 ave 27865 max 27865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27865 Ave neighs/atom = 240.216 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 : 1837850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837850 -233.63916 -233.63916 1.8026023 15.39645 -4.5320671 -5.4565758 -233.63916 0 1837900 -233.63917 -233.63917 0.18053906 0.60223542 -0.049167245 -0.011451006 -233.63917 0 1838000 -233.63917 -233.63917 -0.067851517 -0.072111651 -0.10898007 -0.02246283 -233.63917 0 1838100 -233.63917 -233.63917 -0.056744394 -0.14960333 -0.14219288 0.12156303 -233.63917 0 1838200 -233.63917 -233.63917 -0.0042558978 -0.020770301 -0.015613709 0.023616316 -233.63917 0 1838300 -233.63917 -233.63917 -3.9917807e-05 -0.00062902176 0.00034031939 0.00016894895 -233.63917 0 1838400 -233.63917 -233.63917 3.7666534e-06 5.9749763e-06 4.0302913e-06 1.2946926e-06 -233.63917 0 1838500 -233.63917 -233.63917 -1.5547028e-07 2.113734e-07 6.9160084e-08 -7.4694431e-07 -233.63917 0 1838600 -233.63917 -233.63917 -4.6793184e-08 -8.0461521e-08 -3.7172831e-08 -2.2745201e-08 -233.63917 0 1838700 -233.63917 -233.63917 -9.4712833e-10 -3.1449251e-09 6.7896526e-10 -3.7542519e-10 -233.63917 0 1838715 -233.63917 -233.63917 -6.3458337e-10 4.076582e-10 3.1715964e-09 -5.4830047e-09 -233.63917 0 Loop time of 11.589 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.639164685 -233.639171903 -233.639171903 Force two-norm initial, final = 0.0380591 1.40305e-11 Force max component initial, final = 0.033613 1.19705e-11 Final line search alpha, max atom move = 1 1.19705e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.632 | 10.632 | 10.632 | 0.0 | 91.74 Neigh | 0.0036249 | 0.0036249 | 0.0036249 | 0.0 | 0.03 Comm | 0.12073 | 0.12073 | 0.12073 | 0.0 | 1.04 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0017197 | 0.0017197 | 0.0017197 | 0.0 | 0.01 Other | | 0.8306 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 1838715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838715 -233.65553 -233.65553 -17.834985 49.767519 -36.598224 -66.67425 -233.65553 0 1838800 -233.65565 -233.65565 -1.3164316 -1.9541007 -0.76860936 -1.2265847 -233.65565 0 1838900 -233.65565 -233.65565 0.23197248 0.61779328 0.28665516 -0.20853101 -233.65565 0 1839000 -233.65565 -233.65565 -0.043722401 0.01094719 0.054382566 -0.19649696 -233.65565 0 1839100 -233.65565 -233.65565 0.0083429816 -0.033186071 0.062587804 -0.0043727879 -233.65565 0 1839200 -233.65565 -233.65565 4.0791863e-05 -0.00039128739 -0.00043417852 0.0009478415 -233.65565 0 1839300 -233.65565 -233.65565 9.6018894e-09 -2.1548809e-08 6.1958977e-08 -1.1604499e-08 -233.65565 0 1839400 -233.65565 -233.65565 1.266467e-08 1.0177007e-08 1.1918572e-08 1.5898432e-08 -233.65565 0 1839500 -233.65565 -233.65565 -6.0046703e-10 1.1845194e-08 -1.2910311e-08 -7.362842e-10 -233.65565 0 1839562 -233.65565 -233.65565 -4.5643267e-10 -1.4448445e-11 -1.1610045e-09 -1.9384508e-10 -233.65565 0 Loop time of 11.4973 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 = -233.65552559 -233.655653364 -233.655653364 Force two-norm initial, final = 0.201338 3.01798e-12 Force max component initial, final = 0.145562 2.53467e-12 Final line search alpha, max atom move = 1 2.53467e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.079 | 10.079 | 10.079 | 0.0 | 87.66 Neigh | 0.18116 | 0.18116 | 0.18116 | 0.0 | 1.58 Comm | 0.28912 | 0.28912 | 0.28912 | 0.0 | 2.51 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0017397 | 0.0017397 | 0.0017397 | 0.0 | 0.02 Other | | 0.9461 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 1839562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839562 -233.68435 -233.68435 -27.96167 88.912592 -63.568951 -109.22865 -233.68435 0 1839600 -233.68469 -233.68469 4.9378571 5.7736569 4.4052037 4.6347107 -233.68469 0 1839700 -233.68471 -233.68471 -0.47261471 -0.28503526 -0.4520687 -0.68074016 -233.68471 0 1839800 -233.68471 -233.68471 -0.10351439 -0.47647653 -0.076130477 0.24206383 -233.68471 0 1839900 -233.68471 -233.68471 0.02467511 -0.034125248 0.055322928 0.052827651 -233.68471 0 1840000 -233.68471 -233.68471 0.01737028 0.013687076 0.0092450853 0.029178678 -233.68471 0 1840100 -233.68471 -233.68471 0.0031070138 0.0033623987 0.0042736502 0.0016849926 -233.68471 0 1840200 -233.68471 -233.68471 0.00054318558 -0.0006461898 -0.00058816536 0.0028639119 -233.68471 0 1840300 -233.68471 -233.68471 -0.0010557417 -0.0015825852 -0.00067148062 -0.0009131592 -233.68471 0 1840400 -233.68471 -233.68471 -1.4464944e-07 1.2547443e-06 -3.398415e-06 1.7097224e-06 -233.68471 0 1840491 -233.68471 -233.68471 -1.0655359e-09 -2.0589478e-09 -2.4639691e-10 -8.9126304e-10 -233.68471 0 Loop time of 12.6762 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 = -233.684348057 -233.684710154 -233.684710154 Force two-norm initial, final = 0.342368 2.11072e-11 Force max component initial, final = 0.238454 4.49393e-12 Final line search alpha, max atom move = 1 4.49393e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.163 | 11.163 | 11.163 | 0.0 | 88.07 Neigh | 0.25093 | 0.25093 | 0.25093 | 0.0 | 1.98 Comm | 0.44088 | 0.44088 | 0.44088 | 0.0 | 3.48 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.001853 | 0.001853 | 0.001853 | 0.0 | 0.01 Other | | 0.8188 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27867 ave 27867 max 27867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27867 Ave neighs/atom = 240.233 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 : 1840491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840491 -233.72318 -233.72318 -42.113865 121.49386 -93.1954 -154.64005 -233.72318 0 1840500 -233.72366 -233.72366 34.649117 90.071288 -12.085782 25.961843 -233.72366 0 1840600 -233.72387 -233.72387 1.2294609 0.33316615 1.3697824 1.9854343 -233.72387 0 1840700 -233.72387 -233.72387 0.45068805 0.58791365 -0.20697935 0.97112985 -233.72387 0 1840800 -233.72387 -233.72387 0.0071694738 0.0043123735 0.0081464134 0.0090496345 -233.72387 0 1840846 -233.72387 -233.72387 -3.1626973e-07 -2.1039302e-07 4.9586015e-07 -1.2342763e-06 -233.72387 0 Loop time of 5.12335 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.723180291 -233.723867522 -233.723867522 Force two-norm initial, final = 0.4816 2.63317e-07 Force max component initial, final = 0.337566 5.23935e-08 Final line search alpha, max atom move = 0.5 2.61967e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4229 | 4.4229 | 4.4229 | 0.0 | 86.33 Neigh | 0.32213 | 0.32213 | 0.32213 | 0.0 | 6.29 Comm | 0.1257 | 0.1257 | 0.1257 | 0.0 | 2.45 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.01 Other | | 0.2517 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27881 ave 27881 max 27881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27881 Ave neighs/atom = 240.353 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840846 -233.76851 -233.76851 -45.510079 153.1576 -117.04684 -172.641 -233.76851 0 1840900 -233.76939 -233.76939 3.1090339 5.3241083 -3.4410376 7.4440308 -233.76939 0 1841000 -233.76943 -233.76943 -2.0486113 1.074625 -4.7779694 -2.4424896 -233.76943 0 1841100 -233.76943 -233.76943 0.12075518 0.054950031 0.17585198 0.13146352 -233.76943 0 1841200 -233.76943 -233.76943 -0.26254737 -0.31302383 -0.21175772 -0.26286054 -233.76943 0 1841300 -233.76943 -233.76943 -0.021465572 -0.022538251 -0.023767082 -0.018091384 -233.76943 0 1841400 -233.76943 -233.76943 -4.3024026e-06 -5.8353702e-05 7.2025395e-06 3.8243955e-05 -233.76943 0 1841500 -233.76943 -233.76943 -5.0395594e-06 -3.2794623e-06 -7.5574378e-06 -4.2817783e-06 -233.76943 0 1841600 -233.76943 -233.76943 -3.1927129e-08 1.1621565e-07 -5.035427e-08 -1.6164276e-07 -233.76943 0 1841700 -233.76943 -233.76943 -2.3570672e-09 -7.7773336e-09 -8.2184142e-09 8.9245463e-09 -233.76943 0 1841702 -233.76943 -233.76943 -2.4654251e-09 -1.776308e-08 2.4391788e-08 -1.4024983e-08 -233.76943 0 Loop time of 12.2693 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.768509149 -233.769431898 -233.769431898 Force two-norm initial, final = 0.572203 7.34763e-11 Force max component initial, final = 0.37682 5.32422e-11 Final line search alpha, max atom move = 1 5.32422e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.392 | 10.392 | 10.392 | 0.0 | 84.70 Neigh | 0.74401 | 0.74401 | 0.74401 | 0.0 | 6.06 Comm | 0.34186 | 0.34186 | 0.34186 | 0.0 | 2.79 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.062956 | 0.062956 | 0.062956 | 0.0 | 0.51 Other | | 0.7279 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 Neighbor list builds = 130 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 : 1841702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841702 -233.81535 -233.81535 -47.305966 180.88317 -140.75845 -182.04262 -233.81535 0 1841800 -233.81637 -233.81637 4.5585879 11.501355 4.8468073 -2.6723988 -233.81637 0 1841900 -233.81638 -233.81638 0.17313157 -0.57558114 -0.76789421 1.8628701 -233.81638 0 1842000 -233.81638 -233.81638 0.1796188 0.15809162 0.18575644 0.19500835 -233.81638 0 1842100 -233.81638 -233.81638 0.0061189069 0.0081370886 0.0065685244 0.0036511078 -233.81638 0 1842200 -233.81638 -233.81638 9.9506947e-06 0.00059354733 -0.0020294055 0.0014657103 -233.81638 0 1842300 -233.81638 -233.81638 3.783045e-06 -4.3207563e-05 0.00017640417 -0.00012184747 -233.81638 0 1842400 -233.81638 -233.81638 -6.1555472e-07 3.1366014e-06 -1.55322e-05 1.0548935e-05 -233.81638 0 1842500 -233.81638 -233.81638 -4.547951e-10 -2.3443203e-09 1.6608452e-09 -6.8091028e-10 -233.81638 0 1842524 -233.81638 -233.81638 -2.8055418e-09 -3.6555626e-09 -1.0482546e-09 -3.7128081e-09 -233.81638 0 Loop time of 11.4975 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.815349393 -233.816376375 -233.816376375 Force two-norm initial, final = 0.645742 2.15161e-11 Force max component initial, final = 0.397295 8.10368e-12 Final line search alpha, max atom move = 1 8.10368e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.054 | 10.054 | 10.054 | 0.0 | 87.45 Neigh | 0.48943 | 0.48943 | 0.48943 | 0.0 | 4.26 Comm | 0.26674 | 0.26674 | 0.26674 | 0.0 | 2.32 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.022075 | 0.022075 | 0.022075 | 0.0 | 0.19 Other | | 0.6649 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 Neighbor list builds = 75 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 : 1842524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842524 -233.85731 -233.85731 -40.214595 194.84492 -158.77013 -156.71857 -233.85731 0 1842600 -233.85815 -233.85815 0.45904929 0.70528136 0.02606274 0.64580377 -233.85815 0 1842700 -233.85816 -233.85816 -0.1222936 -0.21232151 -0.10488749 -0.049671781 -233.85816 0 1842800 -233.85816 -233.85816 0.094689941 0.34025398 0.084826859 -0.14101101 -233.85816 0 1842900 -233.85816 -233.85816 -0.54752756 -0.7714626 -0.62959141 -0.24152866 -233.85816 0 1843000 -233.85816 -233.85816 0.0050962857 0.0045275075 0.00051126467 0.010250085 -233.85816 0 1843021 -233.85816 -233.85816 -0.039549246 -0.052753457 -0.035362747 -0.030531534 -233.85816 0 Loop time of 7.1009 on 1 procs for 497 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 = -233.857313175 -233.858164747 -233.858164747 Force two-norm initial, final = 0.651818 0.00015392 Force max component initial, final = 0.425185 0.000115065 Final line search alpha, max atom move = 1 0.000115065 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1413 | 6.1413 | 6.1413 | 0.0 | 86.49 Neigh | 0.32398 | 0.32398 | 0.32398 | 0.0 | 4.56 Comm | 0.22453 | 0.22453 | 0.22453 | 0.0 | 3.16 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.01 Other | | 0.4099 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27745 ave 27745 max 27745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27745 Ave neighs/atom = 239.181 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 : 1843021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843021 -233.88657 -233.88657 -25.646849 197.92039 -171.59493 -103.26601 -233.88657 0 1843100 -233.88705 -233.88705 0.83638751 -0.96326341 -0.05703791 3.5294639 -233.88705 0 1843200 -233.88706 -233.88706 -1.050744 -1.2296163 -0.89269615 -1.0299196 -233.88706 0 1843300 -233.88706 -233.88706 0.17545809 0.21865699 0.11942893 0.18828835 -233.88706 0 1843400 -233.88706 -233.88706 0.00076510846 0.00097122359 -0.00012955932 0.0014536611 -233.88706 0 1843500 -233.88706 -233.88706 0.017652415 0.077003072 -0.005827412 -0.018218416 -233.88706 0 1843506 -233.88706 -233.88706 0.010023295 0.0060411629 0.022971065 0.0010576558 -233.88706 0 Loop time of 6.86445 on 1 procs for 485 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 = -233.886565759 -233.887060715 -233.887060715 Force two-norm initial, final = 0.617209 7.60542e-05 Force max component initial, final = 0.431851 5.01327e-05 Final line search alpha, max atom move = 1 5.01327e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8901 | 5.8901 | 5.8901 | 0.0 | 85.81 Neigh | 0.38999 | 0.38999 | 0.38999 | 0.0 | 5.68 Comm | 0.16546 | 0.16546 | 0.16546 | 0.0 | 2.41 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.01 Other | | 0.4177 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27765 ave 27765 max 27765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27765 Ave neighs/atom = 239.353 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 : 1843506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843506 -233.89509 -233.89509 -5.1703879 187.49273 -177.25857 -25.745329 -233.89509 0 1843600 -233.89527 -233.89527 -0.023068891 1.2287357 1.3175198 -2.6154621 -233.89527 0 1843700 -233.89527 -233.89527 0.19859339 0.26309263 0.92729507 -0.59460752 -233.89527 0 1843800 -233.89527 -233.89527 0.078830807 -0.067593352 0.50598013 -0.20189435 -233.89527 0 1843900 -233.89527 -233.89527 0.014991426 0.080663248 -0.064147243 0.028458273 -233.89527 0 1844000 -233.89527 -233.89527 -0.068237395 -0.12030551 -0.16456872 0.080162042 -233.89527 0 1844100 -233.89527 -233.89527 0.0015777142 0.0016074049 0.0047786337 -0.0016528959 -233.89527 0 1844200 -233.89527 -233.89527 -0.00014324792 0.00010819321 -0.00032103059 -0.00021690638 -233.89527 0 1844300 -233.89527 -233.89527 6.0369136e-09 5.674453e-08 -3.0923095e-08 -7.7106944e-09 -233.89527 0 1844400 -233.89527 -233.89527 -1.670847e-09 -5.8248379e-11 -4.6626508e-09 -2.916417e-10 -233.89527 0 1844461 -233.89527 -233.89527 4.0906281e-09 1.0320455e-08 -4.2229936e-10 2.3737287e-09 -233.89527 0 Loop time of 12.9188 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 = -233.895089486 -233.895269923 -233.895269923 Force two-norm initial, final = 0.566163 2.41009e-11 Force max component initial, final = 0.409068 2.25091e-11 Final line search alpha, max atom move = 1 2.25091e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.743 | 11.743 | 11.743 | 0.0 | 90.90 Neigh | 0.10682 | 0.10682 | 0.10682 | 0.0 | 0.83 Comm | 0.31467 | 0.31467 | 0.31467 | 0.0 | 2.44 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.0019302 | 0.0019302 | 0.0019302 | 0.0 | 0.01 Other | | 0.752 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27764 ave 27764 max 27764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27764 Ave neighs/atom = 239.345 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844461 -233.87598 -233.87598 21.914164 162.72635 -175.16678 78.182914 -233.87598 0 1844500 -233.87627 -233.87627 -7.2046107 -10.388019 -7.2572237 -3.9685891 -233.87627 0 1844600 -233.87628 -233.87628 0.34151344 0.72324766 0.5990573 -0.29776465 -233.87628 0 1844700 -233.87629 -233.87629 0.17483933 -0.25383308 1.0035991 -0.22524807 -233.87629 0 1844800 -233.87629 -233.87629 0.04118806 0.086617312 -0.02863217 0.065579039 -233.87629 0 1844900 -233.87629 -233.87629 -0.011716658 0.030968863 -0.030356966 -0.035761871 -233.87629 0 1845000 -233.87629 -233.87629 -0.0004942906 -0.00029784169 0.001506752 -0.0026917822 -233.87629 0 1845100 -233.87629 -233.87629 -0.00025598116 -0.0012741866 0.00045836368 4.7879424e-05 -233.87629 0 1845200 -233.87629 -233.87629 -1.6995747e-05 -4.1036833e-05 -4.58108e-05 3.5860392e-05 -233.87629 0 1845300 -233.87629 -233.87629 2.1045057e-08 6.4478848e-08 -4.1306679e-08 3.9963001e-08 -233.87629 0 1845373 -233.87629 -233.87629 6.0751129e-09 5.2115581e-09 3.5666898e-09 9.4470908e-09 -233.87629 0 Loop time of 12.5072 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 = -233.875980924 -233.87628577 -233.87628577 Force two-norm initial, final = 0.550534 2.48304e-11 Force max component initial, final = 0.382171 2.06104e-11 Final line search alpha, max atom move = 1 2.06104e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.208 | 11.208 | 11.208 | 0.0 | 89.61 Neigh | 0.24819 | 0.24819 | 0.24819 | 0.0 | 1.98 Comm | 0.32988 | 0.32988 | 0.32988 | 0.0 | 2.64 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0018442 | 0.0018442 | 0.0018442 | 0.0 | 0.01 Other | | 0.7191 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27769 ave 27769 max 27769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27769 Ave neighs/atom = 239.388 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 : 1845373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845373 -233.82551 -233.82551 52.164117 122.3043 -164.87503 199.06308 -233.82551 0 1845400 -233.82661 -233.82661 3.9785814 4.3293329 3.0509886 4.5554228 -233.82661 0 1845500 -233.8267 -233.8267 -0.83896016 -1.214745 0.76454742 -2.0666829 -233.8267 0 1845600 -233.82671 -233.82671 1.1752328 1.5972621 1.9396215 -0.011185081 -233.82671 0 1845700 -233.82671 -233.82671 -0.46541058 0.14348222 -0.47450123 -1.0652127 -233.82671 0 1845800 -233.82671 -233.82671 0.11048622 -0.0087292392 0.46817943 -0.12799153 -233.82671 0 1845900 -233.82671 -233.82671 0.0024600504 0.00061549515 0.001192018 0.005572638 -233.82671 0 1846000 -233.82671 -233.82671 8.0887444e-05 -0.00042061319 6.2066649e-05 0.00060120887 -233.82671 0 1846061 -233.82671 -233.82671 -0.000104294 -0.00023930117 5.4158973e-05 -0.00012773981 -233.82671 0 Loop time of 9.76957 on 1 procs for 688 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.825510756 -233.82670707 -233.82670707 Force two-norm initial, final = 0.632906 6.04388e-07 Force max component initial, final = 0.434328 5.22095e-07 Final line search alpha, max atom move = 1 5.22095e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1983 | 8.1983 | 8.1983 | 0.0 | 83.92 Neigh | 0.41663 | 0.41663 | 0.41663 | 0.0 | 4.26 Comm | 0.30116 | 0.30116 | 0.30116 | 0.0 | 3.08 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.042322 | 0.042322 | 0.042322 | 0.0 | 0.43 Other | | 0.8109 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27756 ave 27756 max 27756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27756 Ave neighs/atom = 239.276 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 : 1846061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846061 -233.74437 -233.74437 80.95996 71.790441 -146.91043 317.99987 -233.74437 0 1846100 -233.74707 -233.74707 -13.466571 -32.998605 0.39267462 -7.7937831 -233.74707 0 1846200 -233.74722 -233.74722 -2.867313 -4.5716633 -3.8161397 -0.21413591 -233.74722 0 1846300 -233.74724 -233.74724 -1.1259721 -0.46366604 -2.8368133 -0.077436959 -233.74724 0 1846400 -233.74724 -233.74724 -0.26545842 -0.37334748 0.1919536 -0.61498139 -233.74724 0 1846500 -233.74724 -233.74724 -0.034094511 -0.072543319 -0.028778246 -0.00096196741 -233.74724 0 1846600 -233.74724 -233.74724 -0.0057377387 -0.0053582253 -0.0029635292 -0.0088914614 -233.74724 0 1846700 -233.74724 -233.74724 0.00039281133 0.00027699331 -0.00084865204 0.0017500927 -233.74724 0 1846800 -233.74724 -233.74724 5.4624341e-07 -3.4887804e-06 7.9203818e-06 -2.7928712e-06 -233.74724 0 1846900 -233.74724 -233.74724 -5.4840417e-09 -7.4629554e-09 -3.7310918e-09 -5.2580778e-09 -233.74724 0 1846954 -233.74724 -233.74724 2.4374055e-09 1.2922042e-09 8.9130783e-09 -2.8930661e-09 -233.74724 0 Loop time of 12.6734 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 = -233.74436901 -233.747243591 -233.747243591 Force two-norm initial, final = 0.798883 2.94944e-11 Force max component initial, final = 0.693917 1.94575e-11 Final line search alpha, max atom move = 1 1.94575e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.456 | 11.456 | 11.456 | 0.0 | 90.39 Neigh | 0.38884 | 0.38884 | 0.38884 | 0.0 | 3.07 Comm | 0.22794 | 0.22794 | 0.22794 | 0.0 | 1.80 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.022164 | 0.022164 | 0.022164 | 0.0 | 0.17 Other | | 0.5782 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27747 ave 27747 max 27747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27747 Ave neighs/atom = 239.198 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846954 -233.63756 -233.63756 109.56364 20.884104 -122.70462 430.51144 -233.63756 0 1847000 -233.64228 -233.64228 -1.4779574 -3.5515339 -3.6182791 2.7359409 -233.64228 0 1847100 -233.64255 -233.64255 -0.054822337 0.59947786 0.30200985 -1.0659547 -233.64255 0 1847200 -233.64255 -233.64255 0.045066956 0.023249584 0.011532629 0.10041865 -233.64255 0 1847300 -233.64255 -233.64255 -0.020438588 -0.07270227 -0.065024682 0.076411188 -233.64255 0 1847400 -233.64255 -233.64255 0.003035356 0.0064360204 -0.017602452 0.0202725 -233.64255 0 1847500 -233.64255 -233.64255 0.0023864669 0.024487838 -0.0049816538 -0.012346784 -233.64255 0 1847600 -233.64255 -233.64255 0.003712715 0.0048464808 0.0027194113 0.003572253 -233.64255 0 1847679 -233.64255 -233.64255 -2.0130672e-05 -0.00013669989 -0.00017459685 0.00025090472 -233.64255 0 Loop time of 10.3094 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.637560381 -233.642553541 -233.642553541 Force two-norm initial, final = 1.00457 3.32772e-06 Force max component initial, final = 0.939613 6.73647e-07 Final line search alpha, max atom move = 1 6.73647e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7429 | 8.7429 | 8.7429 | 0.0 | 84.80 Neigh | 0.42442 | 0.42442 | 0.42442 | 0.0 | 4.12 Comm | 0.39343 | 0.39343 | 0.39343 | 0.0 | 3.82 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.001457 | 0.001457 | 0.001457 | 0.0 | 0.01 Other | | 0.747 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27720 ave 27720 max 27720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27720 Ave neighs/atom = 238.966 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847679 -233.51317 -233.51317 130.31779 -27.147766 -99.180756 517.2819 -233.51317 0 1847700 -233.51912 -233.51912 -13.091834 -20.694655 -25.659826 7.0789786 -233.51912 0 1847800 -233.52005 -233.52005 -3.5177023 -1.654046 -11.050677 2.1516156 -233.52005 0 1847900 -233.52007 -233.52007 -0.38775521 0.20545167 -1.9404374 0.57172014 -233.52007 0 1848000 -233.52008 -233.52008 -0.35374538 -0.18622845 -0.54658772 -0.32841997 -233.52008 0 1848100 -233.52008 -233.52008 0.065043922 0.028453773 0.11764464 0.049033356 -233.52008 0 1848200 -233.52008 -233.52008 0.029667142 0.078579563 -0.020107596 0.030529461 -233.52008 0 1848300 -233.52008 -233.52008 0.00043666378 0.0002194072 0.00064370171 0.00044688244 -233.52008 0 1848400 -233.52008 -233.52008 4.3451728e-05 -1.7043351e-05 1.0246542e-05 0.00013715199 -233.52008 0 1848441 -233.52008 -233.52008 -2.056287e-08 -2.1659234e-08 -1.7789265e-08 -2.2240111e-08 -233.52008 0 Loop time of 11.0886 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 = -233.513169465 -233.520076762 -233.520076762 Force two-norm initial, final = 1.18306 2.95898e-10 Force max component initial, final = 1.1293 6.55845e-11 Final line search alpha, max atom move = 1 6.55845e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2804 | 9.2804 | 9.2804 | 0.0 | 83.69 Neigh | 0.76841 | 0.76841 | 0.76841 | 0.0 | 6.93 Comm | 0.2928 | 0.2928 | 0.2928 | 0.0 | 2.64 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.021978 | 0.021978 | 0.021978 | 0.0 | 0.20 Other | | 0.7246 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 147 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 : 1848441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848441 -233.38001 -233.38001 142.58961 -66.625263 -77.098364 571.49246 -233.38001 0 1848500 -233.38795 -233.38795 -5.8910756 -6.3189223 -2.7229955 -8.6313092 -233.38795 0 1848600 -233.38813 -233.38813 -0.18782594 -0.64481037 0.70616478 -0.62483222 -233.38813 0 1848700 -233.38813 -233.38813 0.085036999 0.20650221 -0.43989555 0.48850434 -233.38813 0 1848800 -233.38813 -233.38813 -0.092884529 -0.054716411 -0.1663526 -0.05758457 -233.38813 0 1848900 -233.38813 -233.38813 -0.043707472 -0.046012341 -0.061275715 -0.02383436 -233.38813 0 1849000 -233.38813 -233.38813 -0.009682835 -0.0021425028 -0.011590466 -0.015315536 -233.38813 0 1849100 -233.38813 -233.38813 -0.021439284 -0.016764426 -0.03063198 -0.016921446 -233.38813 0 1849200 -233.38813 -233.38813 -0.0016100975 -0.0017110113 -0.0014592923 -0.0016599889 -233.38813 0 1849264 -233.38813 -233.38813 2.4950607e-07 2.6812047e-07 2.5901596e-07 2.2138178e-07 -233.38813 0 Loop time of 11.5532 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.380012929 -233.388134497 -233.388134497 Force two-norm initial, final = 1.30196 1.68699e-09 Force max component initial, final = 1.24806 5.85866e-10 Final line search alpha, max atom move = 1 5.85866e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8357 | 9.8357 | 9.8357 | 0.0 | 85.13 Neigh | 0.42461 | 0.42461 | 0.42461 | 0.0 | 3.68 Comm | 0.3819 | 0.3819 | 0.3819 | 0.0 | 3.31 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.00 Modify | 0.018017 | 0.018017 | 0.018017 | 0.0 | 0.16 Other | | 0.8926 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 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 : 1849264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849264 -233.24605 -233.24605 145.55302 -96.645931 -57.352778 590.65776 -233.24605 0 1849300 -233.2539 -233.2539 14.238173 12.176161 39.816243 -9.277884 -233.2539 0 1849400 -233.25445 -233.25445 -2.1950226 0.33593901 -4.6804035 -2.2406033 -233.25445 0 1849500 -233.25447 -233.25447 -0.0076051263 -1.585661 3.046794 -1.4839483 -233.25447 0 1849600 -233.25447 -233.25447 1.3868928 -1.1425494 2.2426587 3.0605691 -233.25447 0 1849700 -233.25447 -233.25447 -0.0022319542 0.007617585 -0.0068288731 -0.0074845745 -233.25447 0 1849800 -233.25447 -233.25447 -6.9551663e-06 4.5121172e-05 -7.5784012e-05 9.7973408e-06 -233.25447 0 1849900 -233.25447 -233.25447 -7.2531264e-07 -3.7936773e-06 2.9166577e-07 1.3260736e-06 -233.25447 0 1849955 -233.25447 -233.25447 5.5155571e-08 -6.372947e-08 6.4059729e-08 1.6513645e-07 -233.25447 0 Loop time of 10.0382 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.246047205 -233.254473588 -233.254473588 Force two-norm initial, final = 1.34807 4.66512e-10 Force max component initial, final = 1.2904 3.60709e-10 Final line search alpha, max atom move = 1 3.60709e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.42 | 8.42 | 8.42 | 0.0 | 83.88 Neigh | 0.68409 | 0.68409 | 0.68409 | 0.0 | 6.81 Comm | 0.24729 | 0.24729 | 0.24729 | 0.0 | 2.46 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0014749 | 0.0014749 | 0.0014749 | 0.0 | 0.01 Other | | 0.685 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 Neighbor list builds = 136 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 : 1849955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849955 -233.11763 -233.11763 140.16135 -116.88922 -42.076611 579.44989 -233.11763 0 1850000 -233.12519 -233.12519 -7.7541338 -29.603262 4.6343889 1.7064718 -233.12519 0 1850100 -233.12556 -233.12556 0.76221799 0.027113553 1.2762388 0.98330161 -233.12556 0 1850200 -233.12557 -233.12557 0.9742537 1.4824175 0.54496506 0.8953785 -233.12557 0 1850300 -233.12557 -233.12557 0.04879009 0.32820601 0.096224603 -0.27806034 -233.12557 0 1850400 -233.12557 -233.12557 0.087800994 0.092043024 0.075012352 0.096347607 -233.12557 0 1850500 -233.12557 -233.12557 0.074607094 0.086881475 0.027366624 0.10957318 -233.12557 0 1850600 -233.12557 -233.12557 0.06803244 0.051833629 0.10814391 0.044119777 -233.12557 0 1850700 -233.12557 -233.12557 -0.0098687879 -0.009890859 -0.01516865 -0.004546855 -233.12557 0 1850800 -233.12557 -233.12557 0.0049388082 0.0044973329 -0.010752907 0.021071999 -233.12557 0 1850900 -233.12557 -233.12557 0.0019959203 0.0098342733 0.0015969162 -0.0054434287 -233.12557 0 1851000 -233.12557 -233.12557 -0.0013331298 -0.00038455739 -0.0013158148 -0.0022990172 -233.12557 0 1851100 -233.12557 -233.12557 4.7086583e-07 4.6789878e-07 4.7162923e-07 4.7306948e-07 -233.12557 0 1851200 -233.12557 -233.12557 -1.0167828e-09 1.5083048e-11 1.0023743e-08 -1.3089174e-08 -233.12557 0 1851300 -233.12557 -233.12557 1.0352781e-09 1.6167283e-09 1.8266548e-10 1.3064404e-09 -233.12557 0 1851303 -233.12557 -233.12557 1.4806078e-09 -3.8908087e-10 5.2700796e-10 4.3038962e-09 -233.12557 0 Loop time of 18.6913 on 1 procs for 1348 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.117634878 -233.125572365 -233.125572365 Force two-norm initial, final = 1.32821 9.72863e-12 Force max component initial, final = 1.26642 9.40508e-12 Final line search alpha, max atom move = 1 9.40508e-12 Iterations, force evaluations = 1348 2696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.472 | 16.472 | 16.472 | 0.0 | 88.12 Neigh | 0.6763 | 0.6763 | 0.6763 | 0.0 | 3.62 Comm | 0.55829 | 0.55829 | 0.55829 | 0.0 | 2.99 Output | 0.020955 | 0.020955 | 0.020955 | 0.0 | 0.11 Modify | 0.023177 | 0.023177 | 0.023177 | 0.0 | 0.12 Other | | 0.941 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27637 ave 27637 max 27637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27637 Ave neighs/atom = 238.25 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851303 -232.9993 -232.9993 131.63985 -124.24314 -29.953009 549.1157 -232.9993 0 1851400 -233.00622 -233.00622 0.77380085 6.8063334 -11.315373 6.8304421 -233.00622 0 1851500 -233.00625 -233.00625 0.63573034 0.16718664 1.9432916 -0.20328722 -233.00625 0 1851600 -233.00626 -233.00626 0.29341019 0.36722798 0.036131361 0.47687124 -233.00626 0 1851700 -233.00626 -233.00626 0.0089618639 0.057215481 -0.054725976 0.024396087 -233.00626 0 1851800 -233.00626 -233.00626 0.012104242 0.010949418 0.0038270475 0.021536262 -233.00626 0 1851900 -233.00626 -233.00626 0.023956798 0.015138606 0.025229787 0.031502002 -233.00626 0 1852000 -233.00626 -233.00626 0.0028330886 0.0061669966 0.0027377825 -0.00040551339 -233.00626 0 1852100 -233.00626 -233.00626 3.0828548e-06 -1.1396807e-05 1.6956925e-05 3.6884463e-06 -233.00626 0 1852200 -233.00626 -233.00626 -1.8813601e-08 -1.3258786e-08 -9.2330572e-09 -3.3948961e-08 -233.00626 0 1852300 -233.00626 -233.00626 1.4996657e-08 9.2198198e-09 5.2950065e-09 3.0475145e-08 -233.00626 0 1852347 -233.00626 -233.00626 -1.0234902e-09 -2.3068828e-09 -4.3823147e-10 -3.2535643e-10 -233.00626 0 Loop time of 14.5718 on 1 procs for 1044 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.999302582 -233.006256321 -233.006256321 Force two-norm initial, final = 1.26279 6.36197e-12 Force max component initial, final = 1.20062 5.04688e-12 Final line search alpha, max atom move = 1 5.04688e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.516 | 12.516 | 12.516 | 0.0 | 85.89 Neigh | 0.54518 | 0.54518 | 0.54518 | 0.0 | 3.74 Comm | 0.43019 | 0.43019 | 0.43019 | 0.0 | 2.95 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0020726 | 0.0020726 | 0.0020726 | 0.0 | 0.01 Other | | 1.078 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27613 ave 27613 max 27613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27613 Ave neighs/atom = 238.043 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852347 -232.89439 -232.89439 121.1883 -115.23672 -20.848702 499.65033 -232.89439 0 1852400 -232.89984 -232.89984 13.481572 -1.0173867 8.3864621 33.075639 -232.89984 0 1852500 -232.9 -232.9 1.0367634 0.600222 -0.031458838 2.5415271 -232.9 0 1852600 -232.90001 -232.90001 0.098745669 0.19727982 -0.27827709 0.37723428 -232.90001 0 1852700 -232.90001 -232.90001 0.013474704 -0.1296419 0.4142692 -0.24420318 -232.90001 0 1852800 -232.90001 -232.90001 0.032461849 0.0081943914 0.063523418 0.025667738 -232.90001 0 1852900 -232.90001 -232.90001 0.0078830314 0.031869228 0.022298485 -0.030518619 -232.90001 0 1853000 -232.90001 -232.90001 0.011411764 0.00093552037 0.0066715739 0.026628197 -232.90001 0 1853100 -232.90001 -232.90001 -0.0021116318 -0.0032924943 -0.0033098687 0.0002674677 -232.90001 0 1853200 -232.90001 -232.90001 9.4341559e-05 6.7844223e-05 6.2205557e-05 0.00015297489 -232.90001 0 1853225 -232.90001 -232.90001 -9.8182245e-06 -1.9892073e-05 -2.1642082e-05 1.2079482e-05 -232.90001 0 Loop time of 12.2911 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 = -232.894392922 -232.900006546 -232.900006546 Force two-norm initial, final = 1.14903 5.29551e-07 Force max component initial, final = 1.0929 1.08121e-07 Final line search alpha, max atom move = 1 1.08121e-07 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.639 | 10.639 | 10.639 | 0.0 | 86.56 Neigh | 0.46689 | 0.46689 | 0.46689 | 0.0 | 3.80 Comm | 0.38894 | 0.38894 | 0.38894 | 0.0 | 3.16 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0017419 | 0.0017419 | 0.0017419 | 0.0 | 0.01 Other | | 0.7946 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27578 ave 27578 max 27578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27578 Ave neighs/atom = 237.741 Neighbor list builds = 95 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853225 -232.80453 -232.80453 105.65473 -101.48489 -18.897867 437.34694 -232.80453 0 1853300 -232.80871 -232.80871 -9.9802833 -29.19205 12.215892 -12.964691 -232.80871 0 1853400 -232.80877 -232.80877 -3.059654 -3.4204433 0.083441911 -5.8419606 -232.80877 0 1853500 -232.80878 -232.80878 -0.41767748 -0.57877973 -0.26507879 -0.40917392 -232.80878 0 1853600 -232.80878 -232.80878 -0.62726129 0.060758228 -0.90676643 -1.0357757 -232.80878 0 1853700 -232.80878 -232.80878 -0.00087075249 -0.042056215 -0.022024323 0.06146828 -232.80878 0 1853800 -232.80878 -232.80878 0.0052656677 0.0061468195 0.015889321 -0.0062391374 -232.80878 0 1853860 -232.80878 -232.80878 -0.0035225866 -0.0014922784 -0.0068301771 -0.0022453042 -232.80878 0 Loop time of 9.32159 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.804529596 -232.808777722 -232.808777722 Force two-norm initial, final = 1.00568 2.13785e-05 Force max component initial, final = 0.956978 1.49495e-05 Final line search alpha, max atom move = 1 1.49495e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7468 | 7.7468 | 7.7468 | 0.0 | 83.11 Neigh | 0.74973 | 0.74973 | 0.74973 | 0.0 | 8.04 Comm | 0.18824 | 0.18824 | 0.18824 | 0.0 | 2.02 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0012836 | 0.0012836 | 0.0012836 | 0.0 | 0.01 Other | | 0.6352 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27582 ave 27582 max 27582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27582 Ave neighs/atom = 237.776 Neighbor list builds = 146 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 : 1853860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853860 -232.73096 -232.73096 84.813897 -91.100352 -13.422487 358.96453 -232.73096 0 1853900 -232.73364 -232.73364 -2.6558664 1.8593654 0.86167172 -10.688636 -232.73364 0 1854000 -232.73381 -232.73381 -3.4152412 -0.94659073 -7.5377605 -1.7613723 -232.73381 0 1854100 -232.73382 -232.73382 -0.47319554 0.18328549 -0.28841207 -1.3144601 -232.73382 0 1854200 -232.73382 -232.73382 -0.094306765 -0.21545467 -0.288574 0.22110837 -232.73382 0 1854300 -232.73382 -232.73382 -0.083555532 -0.037383457 -0.23037141 0.017088275 -232.73382 0 1854400 -232.73382 -232.73382 -0.0028508939 0.0026583655 -0.0042951641 -0.0069158832 -232.73382 0 1854500 -232.73382 -232.73382 -0.0012663373 0.00033079963 -0.0027148635 -0.0014149479 -232.73382 0 1854600 -232.73382 -232.73382 -0.00082501118 -0.00032402925 -0.0013038313 -0.00084717299 -232.73382 0 1854700 -232.73382 -232.73382 -3.4575435e-07 -2.140537e-07 -9.0574805e-07 8.2538712e-08 -232.73382 0 1854800 -232.73382 -232.73382 -4.2493839e-09 -8.9383064e-10 -1.057641e-08 -1.2779106e-09 -232.73382 0 1854900 -232.73382 -232.73382 1.0729099e-11 7.4108287e-09 -9.2612841e-09 1.8826427e-09 -232.73382 0 1854923 -232.73382 -232.73382 -1.524655e-10 7.1260566e-10 8.0678903e-10 -1.9767912e-09 -232.73382 0 Loop time of 14.6829 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 = -232.730955515 -232.733815846 -232.733815846 Force two-norm initial, final = 0.82944 6.44899e-12 Force max component initial, final = 0.785733 4.32675e-12 Final line search alpha, max atom move = 1 4.32675e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.608 | 12.608 | 12.608 | 0.0 | 85.87 Neigh | 0.53168 | 0.53168 | 0.53168 | 0.0 | 3.62 Comm | 0.45983 | 0.45983 | 0.45983 | 0.0 | 3.13 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.0021422 | 0.0021422 | 0.0021422 | 0.0 | 0.01 Other | | 1.08 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27682 ave 27682 max 27682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27682 Ave neighs/atom = 238.638 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854923 -232.67412 -232.67412 63.831572 -78.324747 -9.6153474 279.43481 -232.67412 0 1855000 -232.67583 -232.67583 5.3194135 2.6784252 7.2045394 6.0752761 -232.67583 0 1855100 -232.67585 -232.67585 -0.05645103 -1.3872108 0.74070306 0.47715466 -232.67585 0 1855200 -232.67585 -232.67585 -0.68348119 -1.2058167 -0.20225638 -0.64237053 -232.67585 0 1855300 -232.67585 -232.67585 -0.40194414 -1.4946511 0.69171909 -0.40290039 -232.67585 0 1855400 -232.67585 -232.67585 -0.082233777 0.11726159 -0.29548439 -0.06847853 -232.67585 0 1855500 -232.67585 -232.67585 -0.06648407 -0.072308974 -0.013827098 -0.11331614 -232.67585 0 1855600 -232.67585 -232.67585 -0.0028054507 -0.0031941477 -0.002685759 -0.0025364455 -232.67585 0 1855700 -232.67585 -232.67585 -0.000510034 -0.0017715286 -0.0082788822 0.0085203088 -232.67585 0 1855800 -232.67585 -232.67585 -3.0122353e-05 -9.2044616e-05 1.8141582e-05 -1.6464026e-05 -232.67585 0 1855900 -232.67585 -232.67585 -6.5628965e-07 -8.5870948e-07 -1.2714068e-06 1.612473e-07 -232.67585 0 1856000 -232.67585 -232.67585 4.7913968e-08 5.0031357e-08 3.7640008e-08 5.607054e-08 -232.67585 0 1856067 -232.67585 -232.67585 3.3149428e-10 7.1108627e-10 -7.411466e-10 1.0245432e-09 -232.67585 0 Loop time of 15.5988 on 1 procs for 1144 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.674121979 -232.675850254 -232.675850254 Force two-norm initial, final = 0.649602 7.07443e-12 Force max component initial, final = 0.611818 2.24313e-12 Final line search alpha, max atom move = 1 2.24313e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.985 | 13.985 | 13.985 | 0.0 | 89.65 Neigh | 0.34663 | 0.34663 | 0.34663 | 0.0 | 2.22 Comm | 0.49884 | 0.49884 | 0.49884 | 0.0 | 3.20 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0023296 | 0.0023296 | 0.0023296 | 0.0 | 0.01 Other | | 0.7659 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27648 ave 27648 max 27648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27648 Ave neighs/atom = 238.345 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 : 1856067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856067 -232.63441 -232.63441 44.018835 -55.55547 -5.6291194 193.24109 -232.63441 0 1856100 -232.6352 -232.6352 -13.117885 -17.970755 2.9904438 -24.373343 -232.6352 0 1856200 -232.63526 -232.63526 0.31293427 -0.24382097 1.0032491 0.17937473 -232.63526 0 1856300 -232.63526 -232.63526 0.035953011 0.31338589 -0.027136097 -0.17839076 -232.63526 0 1856400 -232.63526 -232.63526 0.063218181 0.033593164 0.075052585 0.081008795 -232.63526 0 1856500 -232.63526 -232.63526 4.9752309e-05 0.00070250437 0.011602308 -0.012155556 -232.63526 0 1856600 -232.63526 -232.63526 -0.00025576088 0.004330021 -0.009128975 0.0040316713 -232.63526 0 1856700 -232.63526 -232.63526 0.0013966697 0.0014519472 0.0033956947 -0.00065763268 -232.63526 0 1856800 -232.63526 -232.63526 -5.4223134e-05 -0.00017107457 -0.00067613973 0.00068454489 -232.63526 0 Loop time of 10.0617 on 1 procs for 733 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.63441165 -232.635262846 -232.635262846 Force two-norm initial, final = 0.450304 2.17649e-06 Force max component initial, final = 0.423188 1.49908e-06 Final line search alpha, max atom move = 1 1.49908e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.957 | 8.957 | 8.957 | 0.0 | 89.02 Neigh | 0.27476 | 0.27476 | 0.27476 | 0.0 | 2.73 Comm | 0.23908 | 0.23908 | 0.23908 | 0.0 | 2.38 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.021793 | 0.021793 | 0.021793 | 0.0 | 0.22 Other | | 0.5688 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27652 ave 27652 max 27652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27652 Ave neighs/atom = 238.379 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 : 1856800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856800 -232.61175 -232.61175 26.101534 -30.098416 -2.1601745 110.56319 -232.61175 0 1856900 -232.61203 -232.61203 -0.87104412 -0.54472795 -1.1953918 -0.87301263 -232.61203 0 1857000 -232.61203 -232.61203 -0.56835208 -0.9554264 0.21024942 -0.95987925 -232.61203 0 1857100 -232.61203 -232.61203 -0.23927988 0.05803952 -0.53832607 -0.23755308 -232.61203 0 1857200 -232.61203 -232.61203 0.015439725 0.015050444 0.016249196 0.015019534 -232.61203 0 1857300 -232.61203 -232.61203 -2.6211497e-05 0.00012950897 -0.0006746763 0.00046653283 -232.61203 0 1857395 -232.61203 -232.61203 -0.00017665849 -0.00020268072 -0.00019351521 -0.00013377954 -232.61203 0 Loop time of 8.15724 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.611746721 -232.61203496 -232.61203496 Force two-norm initial, final = 0.256774 7.83425e-07 Force max component initial, final = 0.242164 4.43979e-07 Final line search alpha, max atom move = 1 4.43979e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2761 | 7.2761 | 7.2761 | 0.0 | 89.20 Neigh | 0.17484 | 0.17484 | 0.17484 | 0.0 | 2.14 Comm | 0.23525 | 0.23525 | 0.23525 | 0.0 | 2.88 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.01 Other | | 0.4697 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27638 ave 27638 max 27638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27638 Ave neighs/atom = 238.259 Neighbor list builds = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857395 -232.60625 -232.60625 8.1755771 -4.1954838 -0.39435691 29.116572 -232.60625 0 1857400 -232.60627 -232.60627 -8.3841341 -3.6215556 -11.721866 -9.808981 -232.60627 0 1857500 -232.60628 -232.60628 -0.21081488 -0.24077115 0.20047048 -0.59214396 -232.60628 0 1857600 -232.60628 -232.60628 0.21550263 0.23763985 0.66423328 -0.25536524 -232.60628 0 1857700 -232.60628 -232.60628 -0.0064667946 -0.057715898 -0.047428758 0.085744271 -232.60628 0 1857800 -232.60628 -232.60628 -0.0304634 -0.022593983 -0.037153127 -0.031643089 -232.60628 0 1857900 -232.60628 -232.60628 -0.00087080926 -0.0012199794 -0.00032814329 -0.0010643051 -232.60628 0 1858000 -232.60628 -232.60628 -2.0554624e-05 -8.1612524e-05 0.00010385734 -8.3908693e-05 -232.60628 0 1858100 -232.60628 -232.60628 -1.2075521e-09 2.0652685e-08 -1.3981639e-08 -1.0293703e-08 -232.60628 0 1858188 -232.60628 -232.60628 2.823665e-10 1.934283e-10 8.3641033e-10 -1.8273913e-10 -232.60628 0 Loop time of 10.6682 on 1 procs for 793 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.606246733 -232.606276165 -232.606276165 Force two-norm initial, final = 0.0666882 1.84576e-11 Force max component initial, final = 0.063779 4.13929e-12 Final line search alpha, max atom move = 1 4.13929e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6947 | 9.6947 | 9.6947 | 0.0 | 90.87 Neigh | 0.073473 | 0.073473 | 0.073473 | 0.0 | 0.69 Comm | 0.20736 | 0.20736 | 0.20736 | 0.0 | 1.94 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0015867 | 0.0015867 | 0.0015867 | 0.0 | 0.01 Other | | 0.6908 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27636 ave 27636 max 27636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27636 Ave neighs/atom = 238.241 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 : 1858188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858188 -232.61795 -232.61795 -11.291009 18.127238 1.2681933 -53.268457 -232.61795 0 1858200 -232.61802 -232.61802 -1.2796773 1.9321362 -3.9559251 -1.8152428 -232.61802 0 1858300 -232.61803 -232.61803 -0.37568821 -0.1009954 -0.046568234 -0.97950099 -232.61803 0 1858400 -232.61803 -232.61803 0.096547218 0.1514062 -0.092084476 0.23031993 -232.61803 0 1858500 -232.61803 -232.61803 0.09363647 0.10775027 0.29722197 -0.12406283 -232.61803 0 1858600 -232.61803 -232.61803 0.13939722 0.12847752 0.16589516 0.12381899 -232.61803 0 1858700 -232.61803 -232.61803 -0.012592547 -0.065825427 0.042260605 -0.01421282 -232.61803 0 1858800 -232.61803 -232.61803 -0.00011606444 -0.0003383109 0.00010321986 -0.00011310227 -232.61803 0 1858813 -232.61803 -232.61803 0.00022919376 0.00017571685 0.0003150242 0.00019684022 -232.61803 0 Loop time of 8.48213 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 = -232.617952188 -232.618033119 -232.618033119 Force two-norm initial, final = 0.126508 1.04787e-06 Force max component initial, final = 0.116686 6.90049e-07 Final line search alpha, max atom move = 1 6.90049e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6334 | 7.6334 | 7.6334 | 0.0 | 89.99 Neigh | 0.18664 | 0.18664 | 0.18664 | 0.0 | 2.20 Comm | 0.28919 | 0.28919 | 0.28919 | 0.0 | 3.41 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.021682 | 0.021682 | 0.021682 | 0.0 | 0.26 Other | | 0.351 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27633 ave 27633 max 27633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27633 Ave neighs/atom = 238.216 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 : 1858813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858813 -232.64681 -232.64681 -33.760484 35.748979 0.43012945 -137.46056 -232.64681 0 1858900 -232.64725 -232.64725 -0.91596421 -2.3815799 -0.66627227 0.29995956 -232.64725 0 1859000 -232.64726 -232.64726 -0.52925068 -0.71110097 -0.42137508 -0.45527598 -232.64726 0 1859100 -232.64726 -232.64726 -0.3664169 -0.29366276 0.059164101 -0.86475204 -232.64726 0 1859200 -232.64726 -232.64726 0.073536765 0.10539204 0.19342573 -0.078207479 -232.64726 0 1859300 -232.64726 -232.64726 0.024289496 0.071252743 0.052105948 -0.050490204 -232.64726 0 1859400 -232.64726 -232.64726 0.0014076255 0.0011363538 0.00260187 0.00048465277 -232.64726 0 1859500 -232.64726 -232.64726 6.4957689e-05 0.00012449885 0.00014663818 -7.6263968e-05 -232.64726 0 1859600 -232.64726 -232.64726 2.0901917e-09 1.6226928e-08 -6.4654206e-09 -3.4909324e-09 -232.64726 0 1859665 -232.64726 -232.64726 1.1697215e-09 1.4455994e-09 5.8227387e-10 1.4812911e-09 -232.64726 0 Loop time of 11.6687 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.64681055 -232.647258838 -232.647258838 Force two-norm initial, final = 0.318012 6.76144e-12 Force max component initial, final = 0.301099 3.24471e-12 Final line search alpha, max atom move = 1 3.24471e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.339 | 10.339 | 10.339 | 0.0 | 88.61 Neigh | 0.30655 | 0.30655 | 0.30655 | 0.0 | 2.63 Comm | 0.34404 | 0.34404 | 0.34404 | 0.0 | 2.95 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.0017734 | 0.0017734 | 0.0017734 | 0.0 | 0.02 Other | | 0.6768 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 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 : 1859665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859665 -232.69277 -232.69277 -48.830178 62.407866 5.1453021 -214.0437 -232.69277 0 1859700 -232.69378 -232.69378 -0.8045626 45.455143 -41.029114 -6.8397167 -232.69378 0 1859800 -232.69384 -232.69384 -1.6675221 -2.9131222 2.031397 -4.120841 -232.69384 0 1859900 -232.69386 -232.69386 1.8354841 -0.78917591 5.0603157 1.2353126 -232.69386 0 1860000 -232.69386 -232.69386 0.56269979 1.3602719 0.16629064 0.16153685 -232.69386 0 1860100 -232.69386 -232.69386 0.11671038 0.068145334 -0.13238483 0.41437063 -232.69386 0 1860200 -232.69386 -232.69386 0.16061123 0.012433529 0.13413986 0.33526031 -232.69386 0 1860300 -232.69386 -232.69386 0.045536499 -0.10963795 0.088139257 0.15810819 -232.69386 0 1860400 -232.69386 -232.69386 -0.0018438905 -0.0053215733 -0.0054377922 0.0052276939 -232.69386 0 1860500 -232.69386 -232.69386 0.0025016243 -0.011730285 -0.011850223 0.031085381 -232.69386 0 1860600 -232.69386 -232.69386 0.00076747168 0.002993224 0.0020296996 -0.0027205085 -232.69386 0 1860636 -232.69386 -232.69386 -0.00018427902 -0.00030301875 -0.00027799997 2.8181645e-05 -232.69386 0 Loop time of 13.8421 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 = -232.692770619 -232.693861278 -232.693861278 Force two-norm initial, final = 0.49905 1.49927e-06 Force max component initial, final = 0.468795 6.63506e-07 Final line search alpha, max atom move = 1 6.63506e-07 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.661 | 11.661 | 11.661 | 0.0 | 84.25 Neigh | 0.77663 | 0.77663 | 0.77663 | 0.0 | 5.61 Comm | 0.5497 | 0.5497 | 0.5497 | 0.0 | 3.97 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.018361 | 0.018361 | 0.018361 | 0.0 | 0.13 Other | | 0.8356 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27635 ave 27635 max 27635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27635 Ave neighs/atom = 238.233 Neighbor list builds = 157 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 : 1860636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860636 -232.75583 -232.75583 -66.921931 80.324903 7.6086362 -288.69933 -232.75583 0 1860700 -232.75776 -232.75776 -0.034855389 -1.0062392 -5.9573241 6.8589971 -232.75776 0 1860800 -232.75783 -232.75783 -0.26953939 1.0242553 -0.12429256 -1.7085809 -232.75783 0 1860900 -232.75784 -232.75784 0.91836344 3.8588544 -1.0906252 -0.01313883 -232.75784 0 1861000 -232.75784 -232.75784 -0.010881995 -0.02258417 -0.0053118147 -0.0047500013 -232.75784 0 1861100 -232.75784 -232.75784 -0.081471078 -0.082186749 0.038173151 -0.20039964 -232.75784 0 1861200 -232.75784 -232.75784 -0.05579889 -0.14590994 -0.041095647 0.019608921 -232.75784 0 1861257 -232.75784 -232.75784 0.01292358 -0.00079166995 0.019666658 0.019895752 -232.75784 0 Loop time of 8.86606 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.755833047 -232.757839199 -232.757839199 Force two-norm initial, final = 0.670792 6.26731e-05 Force max component initial, final = 0.632193 4.35695e-05 Final line search alpha, max atom move = 1 4.35695e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4812 | 7.4812 | 7.4812 | 0.0 | 84.38 Neigh | 0.56177 | 0.56177 | 0.56177 | 0.0 | 6.34 Comm | 0.23704 | 0.23704 | 0.23704 | 0.0 | 2.67 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.021617 | 0.021617 | 0.021617 | 0.0 | 0.24 Other | | 0.5642 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27662 ave 27662 max 27662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27662 Ave neighs/atom = 238.466 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 : 1861257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861257 -232.83545 -232.83545 -88.855793 85.751419 13.529863 -365.84866 -232.83545 0 1861300 -232.83844 -232.83844 2.1347709 20.448805 -2.2168342 -11.827658 -232.83844 0 1861400 -232.83861 -232.83861 -4.6347453 -2.6485908 -6.4325352 -4.8231098 -232.83861 0 1861500 -232.83863 -232.83863 0.90533414 1.8973985 0.030620744 0.78798317 -232.83863 0 1861600 -232.83863 -232.83863 0.54791696 0.39680965 0.22921107 1.0177302 -232.83863 0 1861700 -232.83863 -232.83863 0.049348937 0.037727164 0.016676354 0.093643292 -232.83863 0 1861800 -232.83863 -232.83863 0.0061006411 0.0067887142 0.01028576 0.0012274494 -232.83863 0 1861900 -232.83863 -232.83863 -0.039884694 -0.018660929 -0.035085258 -0.065907897 -232.83863 0 1862000 -232.83863 -232.83863 -0.03850092 0.010331242 -0.02678319 -0.099050811 -232.83863 0 1862100 -232.83863 -232.83863 -0.025212482 -0.02655916 -0.017855933 -0.031222353 -232.83863 0 1862200 -232.83863 -232.83863 0.0056427764 -0.0048220294 0.0019059957 0.019844363 -232.83863 0 1862255 -232.83863 -232.83863 -0.00093244117 -0.00084886523 -0.00059260882 -0.0013558494 -232.83863 0 Loop time of 13.8077 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.835447927 -232.838631246 -232.838631246 Force two-norm initial, final = 0.841115 4.75415e-06 Force max component initial, final = 0.800944 2.96849e-06 Final line search alpha, max atom move = 1 2.96849e-06 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.146 | 12.146 | 12.146 | 0.0 | 87.97 Neigh | 0.45825 | 0.45825 | 0.45825 | 0.0 | 3.32 Comm | 0.27716 | 0.27716 | 0.27716 | 0.0 | 2.01 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.0019801 | 0.0019801 | 0.0019801 | 0.0 | 0.01 Other | | 0.924 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27548 ave 27548 max 27548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27548 Ave neighs/atom = 237.483 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 : 1862255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862255 -232.93088 -232.93088 -102.46066 98.732089 14.342216 -420.4563 -232.93088 0 1862300 -232.93501 -232.93501 -40.841613 -58.789131 -28.453365 -35.282342 -232.93501 0 1862400 -232.93531 -232.93531 0.54251141 0.74027393 0.38358372 0.5036766 -232.93531 0 1862500 -232.93531 -232.93531 -0.17734866 -0.35941424 0.0132727 -0.18590444 -232.93531 0 1862600 -232.93531 -232.93531 0.18015033 0.27933369 0.84158496 -0.58046766 -232.93531 0 1862700 -232.93531 -232.93531 0.0017338824 -0.011576392 0.026324295 -0.0095462558 -232.93531 0 1862800 -232.93531 -232.93531 0.019389033 0.011905961 0.028661036 0.017600102 -232.93531 0 1862862 -232.93531 -232.93531 -0.00018785418 -0.00057368917 0.00085473546 -0.00084460882 -232.93531 0 Loop time of 8.7022 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 = -232.930880736 -232.935314543 -232.935314543 Force two-norm initial, final = 0.967492 3.24071e-06 Force max component initial, final = 0.920218 1.87016e-06 Final line search alpha, max atom move = 1 1.87016e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.318 | 7.318 | 7.318 | 0.0 | 84.09 Neigh | 0.48685 | 0.48685 | 0.48685 | 0.0 | 5.59 Comm | 0.26562 | 0.26562 | 0.26562 | 0.0 | 3.05 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.042067 | 0.042067 | 0.042067 | 0.0 | 0.48 Other | | 0.5894 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27567 ave 27567 max 27567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27567 Ave neighs/atom = 237.647 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 : 1862862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862862 -233.04066 -233.04066 -113.10874 105.31596 22.02327 -466.66544 -233.04066 0 1862900 -233.04594 -233.04594 1.6596873 -4.4108662 2.4919356 6.8979924 -233.04594 0 1863000 -233.04629 -233.04629 1.9477584 -6.8479255 -0.72512145 13.416322 -233.04629 0 1863100 -233.0463 -233.0463 -0.70020796 -0.78360218 -0.32833492 -0.98868677 -233.0463 0 1863200 -233.0463 -233.0463 0.37616727 1.2516108 0.7444976 -0.86760659 -233.0463 0 1863300 -233.0463 -233.0463 -0.15334993 -0.62142797 -0.24765247 0.40903064 -233.0463 0 1863400 -233.0463 -233.0463 0.094841476 0.21959428 0.087525609 -0.022595465 -233.0463 0 1863500 -233.0463 -233.0463 -0.15588932 -0.2081427 -0.1274508 -0.13207445 -233.0463 0 1863600 -233.0463 -233.0463 0.0090424803 -0.045805857 0.022998954 0.049934344 -233.0463 0 1863700 -233.0463 -233.0463 0.00022931133 0.00061562676 -1.4940133e-05 8.7247372e-05 -233.0463 0 1863800 -233.0463 -233.0463 2.0823645e-06 2.2183883e-06 5.3223127e-06 -1.2936076e-06 -233.0463 0 1863900 -233.0463 -233.0463 5.269295e-08 1.0072988e-07 1.1024526e-08 4.6324439e-08 -233.0463 0 1864000 -233.0463 -233.0463 -9.0441661e-09 -1.3762683e-08 -1.3247291e-08 -1.2252389e-10 -233.0463 0 1864077 -233.0463 -233.0463 -8.0321602e-09 -8.2056287e-09 -7.2671436e-09 -8.6237084e-09 -233.0463 0 Loop time of 16.7243 on 1 procs for 1215 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.040662637 -233.046299689 -233.046299689 Force two-norm initial, final = 1.0729 3.10352e-11 Force max component initial, final = 1.02099 1.88692e-11 Final line search alpha, max atom move = 1 1.88692e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.729 | 14.729 | 14.729 | 0.0 | 88.07 Neigh | 0.5056 | 0.5056 | 0.5056 | 0.0 | 3.02 Comm | 0.3747 | 0.3747 | 0.3747 | 0.0 | 2.24 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.022852 | 0.022852 | 0.022852 | 0.0 | 0.14 Other | | 1.092 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27583 ave 27583 max 27583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27583 Ave neighs/atom = 237.784 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 : 1864077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864077 -233.1623 -233.1623 -125.89422 103.6124 29.690872 -510.98594 -233.1623 0 1864100 -233.16825 -233.16825 -32.106983 -44.517506 -79.592456 27.789014 -233.16825 0 1864200 -233.16911 -233.16911 -1.7816754 -2.5827729 -1.5747353 -1.1875181 -233.16911 0 1864300 -233.16912 -233.16912 0.85458559 -0.41706285 -0.45840401 3.4392236 -233.16912 0 1864400 -233.16912 -233.16912 0.033284797 0.3883357 0.30804331 -0.59652462 -233.16912 0 1864500 -233.16912 -233.16912 0.028664231 -0.037312754 0.27760766 -0.15430221 -233.16912 0 1864600 -233.16912 -233.16912 0.0040557822 0.0060796217 0.0030122399 0.003075485 -233.16912 0 1864700 -233.16912 -233.16912 0.0001050311 0.00026530283 6.4591466e-05 -1.4800984e-05 -233.16912 0 1864800 -233.16912 -233.16912 2.2106186e-06 2.7232635e-06 1.6499989e-06 2.2585934e-06 -233.16912 0 1864900 -233.16912 -233.16912 9.6614415e-09 2.8501309e-08 -5.4578893e-09 5.9409046e-09 -233.16912 0 1864939 -233.16912 -233.16912 -6.2600041e-10 -3.0366192e-10 -1.4012916e-10 -1.4342102e-09 -233.16912 0 Loop time of 12.21 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 = -233.162298882 -233.169124299 -233.169124299 Force two-norm initial, final = 1.16973 4.84355e-12 Force max component initial, final = 1.11754 3.13704e-12 Final line search alpha, max atom move = 1 3.13704e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.201 | 10.201 | 10.201 | 0.0 | 83.55 Neigh | 0.76212 | 0.76212 | 0.76212 | 0.0 | 6.24 Comm | 0.28898 | 0.28898 | 0.28898 | 0.0 | 2.37 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.0017893 | 0.0017893 | 0.0017893 | 0.0 | 0.01 Other | | 0.9556 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27585 ave 27585 max 27585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27585 Ave neighs/atom = 237.802 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 : 1864939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864939 -233.2924 -233.2924 -127.85273 97.239965 42.743345 -523.54151 -233.2924 0 1865000 -233.29971 -233.29971 4.9986507 13.488406 -7.254131 8.7616772 -233.29971 0 1865100 -233.29993 -233.29993 2.8404027 -0.32346243 9.5965698 -0.75189931 -233.29993 0 1865200 -233.29994 -233.29994 -0.40331702 0.46650053 -1.2654496 -0.41100193 -233.29994 0 1865300 -233.29995 -233.29995 -0.21493344 0.83861496 -0.41787226 -1.065543 -233.29995 0 1865400 -233.29995 -233.29995 -0.37646067 -0.55299281 -0.62578299 0.049393795 -233.29995 0 1865500 -233.29995 -233.29995 0.15162571 0.17336326 0.18435085 0.097163024 -233.29995 0 1865600 -233.29995 -233.29995 -0.038945776 -0.019340711 -0.033096052 -0.064400566 -233.29995 0 1865700 -233.29995 -233.29995 0.0018111899 0.0093014022 -0.0063832146 0.002515382 -233.29995 0 1865800 -233.29995 -233.29995 0.0093959898 0.0091457476 0.011485457 0.0075567649 -233.29995 0 1865900 -233.29995 -233.29995 3.168313e-06 -1.3513527e-06 -1.8304561e-06 1.2686748e-05 -233.29995 0 1865979 -233.29995 -233.29995 -2.7707145e-06 -2.3930071e-06 -3.9589841e-06 -1.9601522e-06 -233.29995 0 Loop time of 14.9412 on 1 procs for 1040 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.292399175 -233.299945812 -233.299945812 Force two-norm initial, final = 1.19769 1.11449e-08 Force max component initial, final = 1.14454 8.65181e-09 Final line search alpha, max atom move = 1 8.65181e-09 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.545 | 12.545 | 12.545 | 0.0 | 83.96 Neigh | 1.028 | 1.028 | 1.028 | 0.0 | 6.88 Comm | 0.40123 | 0.40123 | 0.40123 | 0.0 | 2.69 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.00 Modify | 0.018452 | 0.018452 | 0.018452 | 0.0 | 0.12 Other | | 0.9484 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27601 ave 27601 max 27601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27601 Ave neighs/atom = 237.94 Neighbor list builds = 192 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1865979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865979 -233.42575 -233.42575 -127.21327 82.149544 59.071381 -522.86072 -233.42575 0 1866000 -233.43233 -233.43233 -2.8129711 12.790615 -59.641713 38.412185 -233.43233 0 1866100 -233.43342 -233.43342 -2.6719621 -23.263674 4.2157343 11.032054 -233.43342 0 1866200 -233.43345 -233.43345 -1.1290811 -1.588489 -2.0387361 0.23998167 -233.43345 0 1866300 -233.43345 -233.43345 -0.011332422 1.1193729 -0.29534294 -0.85802723 -233.43345 0 1866400 -233.43345 -233.43345 0.25187247 -0.13243658 0.40763994 0.48041405 -233.43345 0 1866500 -233.43345 -233.43345 -0.12420423 -0.09577507 -0.056147735 -0.22068988 -233.43345 0 1866600 -233.43345 -233.43345 -0.079953877 -0.15929755 -0.036547684 -0.044016398 -233.43345 0 1866700 -233.43345 -233.43345 -0.0033655098 0.00035656306 -0.0028452527 -0.0076078397 -233.43345 0 1866737 -233.43345 -233.43345 -0.002246384 0.0036384732 -0.003240318 -0.0071373071 -233.43345 0 Loop time of 11.1955 on 1 procs for 758 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 = -233.425749992 -233.433451543 -233.433451543 Force two-norm initial, final = 1.19437 2.74689e-05 Force max component initial, final = 1.14258 1.55997e-05 Final line search alpha, max atom move = 1 1.55997e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9826 | 8.9826 | 8.9826 | 0.0 | 80.23 Neigh | 1.1777 | 1.1777 | 1.1777 | 0.0 | 10.52 Comm | 0.39866 | 0.39866 | 0.39866 | 0.0 | 3.56 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0015647 | 0.0015647 | 0.0015647 | 0.0 | 0.01 Other | | 0.6346 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27621 ave 27621 max 27621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27621 Ave neighs/atom = 238.112 Neighbor list builds = 192 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866737 -233.55562 -233.55562 -122.73875 53.073704 77.428518 -498.71848 -233.55562 0 1866800 -233.56214 -233.56214 12.730053 -6.3120303 -9.292644 53.794833 -233.56214 0 1866900 -233.56272 -233.56272 -6.6738732 2.5611358 -27.721749 5.1389932 -233.56272 0 1867000 -233.56277 -233.56277 -0.19815847 -0.048761369 -0.3066042 -0.23910983 -233.56277 0 1867100 -233.56277 -233.56277 -0.01543572 0.015478994 -0.070573706 0.0087875522 -233.56277 0 1867200 -233.56277 -233.56277 0.007893576 0.0085639411 0.0068353645 0.0082814223 -233.56277 0 1867300 -233.56277 -233.56277 -0.00051541334 -0.00034716177 -0.00063608658 -0.00056299168 -233.56277 0 1867400 -233.56277 -233.56277 3.9939233e-05 4.4578423e-05 2.8093961e-05 4.7145316e-05 -233.56277 0 1867500 -233.56277 -233.56277 -4.1945738e-08 -1.1859858e-08 -9.2162276e-08 -2.181508e-08 -233.56277 0 1867534 -233.56277 -233.56277 6.9177848e-09 1.5852789e-08 2.1663359e-08 -1.6762793e-08 -233.56277 0 Loop time of 12.04 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.555617007 -233.562769683 -233.562769683 Force two-norm initial, final = 1.1383 6.98369e-11 Force max component initial, final = 1.0894 4.73031e-11 Final line search alpha, max atom move = 1 4.73031e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6432 | 9.6432 | 9.6432 | 0.0 | 80.09 Neigh | 1.3132 | 1.3132 | 1.3132 | 0.0 | 10.91 Comm | 0.33863 | 0.33863 | 0.33863 | 0.0 | 2.81 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0016332 | 0.0016332 | 0.0016332 | 0.0 | 0.01 Other | | 0.7431 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27610 ave 27610 max 27610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27610 Ave neighs/atom = 238.017 Neighbor list builds = 240 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867534 -233.6739 -233.6739 -113.46612 11.454248 97.423062 -449.27566 -233.6739 0 1867600 -233.67958 -233.67958 -6.7951029 -12.465894 -13.756047 5.8366326 -233.67958 0 1867700 -233.67974 -233.67974 -0.73374585 0.45722314 -0.31865761 -2.3398031 -233.67974 0 1867800 -233.67977 -233.67977 0.23427459 0.79187503 -0.6980335 0.60898223 -233.67977 0 1867900 -233.67977 -233.67977 -0.02661781 -0.0025705922 0.046734147 -0.12401698 -233.67977 0 1868000 -233.67977 -233.67977 -0.27587027 -0.21128573 -1.2000121 0.58368702 -233.67977 0 1868100 -233.67977 -233.67977 -0.087460541 -0.46575265 -0.076323551 0.27969458 -233.67977 0 1868200 -233.67977 -233.67977 0.0012552889 0.017983978 0.05508325 -0.069301361 -233.67977 0 1868300 -233.67977 -233.67977 0.0020548755 0.0049179224 -0.00193806 0.0031847642 -233.67977 0 1868400 -233.67977 -233.67977 0.00016185349 0.00021179136 0.00012251355 0.00015125556 -233.67977 0 1868500 -233.67977 -233.67977 7.7377029e-07 5.1572043e-07 9.0855549e-07 8.9703496e-07 -233.67977 0 1868600 -233.67977 -233.67977 -2.5222947e-08 -3.1379572e-08 -1.3860396e-08 -3.0428874e-08 -233.67977 0 1868700 -233.67977 -233.67977 -3.3270543e-09 -5.286194e-09 -1.6201211e-09 -3.0748478e-09 -233.67977 0 1868744 -233.67977 -233.67977 -1.2918367e-09 -1.5216018e-09 -1.9451943e-09 -4.0871403e-10 -233.67977 0 Loop time of 17.254 on 1 procs for 1210 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.673896948 -233.679771501 -233.679771501 Force two-norm initial, final = 1.03108 5.81306e-12 Force max component initial, final = 0.981047 4.24584e-12 Final line search alpha, max atom move = 1 4.24584e-12 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.877 | 14.877 | 14.877 | 0.0 | 86.22 Neigh | 0.93089 | 0.93089 | 0.93089 | 0.0 | 5.40 Comm | 0.49666 | 0.49666 | 0.49666 | 0.0 | 2.88 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0024335 | 0.0024335 | 0.0024335 | 0.0 | 0.01 Other | | 0.9467 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27599 ave 27599 max 27599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27599 Ave neighs/atom = 237.922 Neighbor list builds = 198 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 : 1868744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868744 -233.77229 -233.77229 -91.834835 -32.372159 121.97644 -365.10879 -233.77229 0 1868800 -233.77616 -233.77616 -12.719049 8.3465392 -6.4815397 -40.022145 -233.77616 0 1868900 -233.77628 -233.77628 0.44871425 0.75655556 0.40121676 0.18837043 -233.77628 0 1869000 -233.77628 -233.77628 0.18437938 0.18807001 0.030995571 0.33407256 -233.77628 0 1869100 -233.77628 -233.77628 -0.051833943 -0.24419713 -0.59009511 0.67879041 -233.77628 0 1869200 -233.77628 -233.77628 -0.037682316 0.016002456 -0.096671501 -0.032377903 -233.77628 0 1869300 -233.77628 -233.77628 -0.0014026563 -0.0010810946 -0.0020326787 -0.0010941956 -233.77628 0 1869400 -233.77628 -233.77628 -0.00071176295 -0.0015309827 -8.0162096e-06 -0.00059628998 -233.77628 0 1869500 -233.77628 -233.77628 -9.5528986e-07 -5.423141e-05 -5.2950607e-05 0.00010431615 -233.77628 0 1869597 -233.77628 -233.77628 -1.3203722e-08 -1.2147819e-08 -5.6767477e-09 -2.1786599e-08 -233.77628 0 Loop time of 11.6356 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.772285277 -233.776277088 -233.776277088 Force two-norm initial, final = 0.865177 5.68484e-11 Force max component initial, final = 0.79701 4.75677e-11 Final line search alpha, max atom move = 1 4.75677e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.135 | 10.135 | 10.135 | 0.0 | 87.10 Neigh | 0.31122 | 0.31122 | 0.31122 | 0.0 | 2.67 Comm | 0.29156 | 0.29156 | 0.29156 | 0.0 | 2.51 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0017724 | 0.0017724 | 0.0017724 | 0.0 | 0.02 Other | | 0.8958 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27611 ave 27611 max 27611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27611 Ave neighs/atom = 238.026 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 : 1869597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869597 -233.84363 -233.84363 -66.011338 -84.486784 148.25256 -261.79979 -233.84363 0 1869600 -233.84388 -233.84388 8.627262 163.41337 -104.96383 -32.567754 -233.84388 0 1869700 -233.84573 -233.84573 -2.4005431 -2.206177 4.1447799 -9.1402321 -233.84573 0 1869800 -233.84574 -233.84574 0.12172461 0.29758494 0.36025072 -0.29266184 -233.84574 0 1869900 -233.84574 -233.84574 -0.73199937 -0.31947309 -0.93036589 -0.94615911 -233.84574 0 1870000 -233.84574 -233.84574 -0.0015559782 0.03257074 -0.022082591 -0.015156084 -233.84574 0 1870100 -233.84574 -233.84574 0.00060271403 0.0021659512 -0.0013647532 0.0010069441 -233.84574 0 1870200 -233.84574 -233.84574 -0.0027346506 -0.0018872265 -0.0046106986 -0.0017060266 -233.84574 0 1870300 -233.84574 -233.84574 -2.3246803e-06 0.00015736359 -0.00015441912 -9.9185039e-06 -233.84574 0 1870400 -233.84574 -233.84574 -1.2825515e-08 2.0894349e-08 -4.2811887e-08 -1.6559008e-08 -233.84574 0 1870500 -233.84574 -233.84574 -2.4654241e-09 -5.5204504e-09 -1.1050822e-09 -7.7073986e-10 -233.84574 0 1870510 -233.84574 -233.84574 -2.3643503e-09 -8.4497474e-10 -2.7443551e-09 -3.5037211e-09 -233.84574 0 Loop time of 12.5778 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.843626337 -233.845739777 -233.845739777 Force two-norm initial, final = 0.696241 1.05299e-11 Force max component initial, final = 0.571356 7.64768e-12 Final line search alpha, max atom move = 1 7.64768e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.089 | 11.089 | 11.089 | 0.0 | 88.16 Neigh | 0.42345 | 0.42345 | 0.42345 | 0.0 | 3.37 Comm | 0.31986 | 0.31986 | 0.31986 | 0.0 | 2.54 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0018198 | 0.0018198 | 0.0018198 | 0.0 | 0.01 Other | | 0.7434 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27615 ave 27615 max 27615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27615 Ave neighs/atom = 238.06 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 : 1870510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870510 -233.88396 -233.88396 -40.178216 -134.92454 162.4338 -148.04392 -233.88396 0 1870600 -233.8847 -233.8847 4.0172244 -0.036207702 4.5491795 7.5387014 -233.8847 0 1870700 -233.88472 -233.88472 2.0510743 0.032836248 1.1829437 4.9374429 -233.88472 0 1870800 -233.88472 -233.88472 -0.073972198 -0.068693162 -0.9550848 0.80186137 -233.88472 0 1870900 -233.88472 -233.88472 0.0046108344 -0.052745322 -0.32950198 0.3960798 -233.88472 0 1871000 -233.88472 -233.88472 -0.00085749266 0.34914918 -0.083126935 -0.26859473 -233.88472 0 1871100 -233.88472 -233.88472 -0.13929149 -0.10236344 -0.12309368 -0.19241734 -233.88472 0 1871200 -233.88472 -233.88472 -0.011291872 -0.014263427 -0.0082731296 -0.011339059 -233.88472 0 1871300 -233.88472 -233.88472 0.0009753605 0.0005252934 0.0013978581 0.00100293 -233.88472 0 1871400 -233.88472 -233.88472 -9.9863743e-07 -6.5599783e-07 -9.7700267e-07 -1.3629118e-06 -233.88472 0 1871500 -233.88472 -233.88472 1.1508744e-09 -2.7681575e-10 1.6035614e-09 2.1258776e-09 -233.88472 0 1871579 -233.88472 -233.88472 4.3103902e-10 1.8566402e-09 2.0702086e-10 -7.7054404e-10 -233.88472 0 Loop time of 14.8188 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.883959288 -233.884721309 -233.884721309 Force two-norm initial, final = 0.568454 5.06157e-12 Force max component initial, final = 0.354439 4.05176e-12 Final line search alpha, max atom move = 1 4.05176e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.991 | 12.991 | 12.991 | 0.0 | 87.66 Neigh | 0.55927 | 0.55927 | 0.55927 | 0.0 | 3.77 Comm | 0.29419 | 0.29419 | 0.29419 | 0.0 | 1.99 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.022502 | 0.022502 | 0.022502 | 0.0 | 0.15 Other | | 0.9519 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27636 ave 27636 max 27636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27636 Ave neighs/atom = 238.241 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 : 1871579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871579 -233.89361 -233.89361 -9.1264776 -169.17391 175.04041 -33.245931 -233.89361 0 1871600 -233.89378 -233.89378 1.7455906 0.77578125 0.26529142 4.1956992 -233.89378 0 1871700 -233.89379 -233.89379 0.53176864 -0.4584943 0.64751365 1.4062866 -233.89379 0 1871800 -233.89379 -233.89379 0.73983659 0.95271946 0.86002064 0.40676968 -233.89379 0 1871900 -233.89379 -233.89379 0.30716298 0.40244719 0.30085476 0.21818698 -233.89379 0 1872000 -233.89379 -233.89379 0.0056788502 0.022417134 0.086161247 -0.09154183 -233.89379 0 1872100 -233.89379 -233.89379 -0.049503383 -0.058403182 -0.020335241 -0.069771725 -233.89379 0 1872200 -233.89379 -233.89379 -0.00073234884 -0.00013436383 -0.0025007143 0.00043803158 -233.89379 0 1872300 -233.89379 -233.89379 3.1096288e-05 3.1383674e-05 2.9818383e-05 3.2086809e-05 -233.89379 0 1872400 -233.89379 -233.89379 -1.1916898e-08 -8.6438042e-08 6.6926685e-08 -1.6239337e-08 -233.89379 0 1872471 -233.89379 -233.89379 2.3247356e-10 -2.7636996e-10 3.0262474e-10 6.7116589e-10 -233.89379 0 Loop time of 11.9839 on 1 procs for 892 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.893612429 -233.893787759 -233.893787759 Force two-norm initial, final = 0.536605 2.36178e-12 Force max component initial, final = 0.381911 1.4644e-12 Final line search alpha, max atom move = 1 1.4644e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.785 | 10.785 | 10.785 | 0.0 | 90.00 Neigh | 0.09981 | 0.09981 | 0.09981 | 0.0 | 0.83 Comm | 0.27016 | 0.27016 | 0.27016 | 0.0 | 2.25 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0017927 | 0.0017927 | 0.0017927 | 0.0 | 0.01 Other | | 0.8266 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27628 ave 27628 max 27628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27628 Ave neighs/atom = 238.172 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 : 1872471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872471 -233.87729 -233.87729 16.30055 -193.11281 178.69668 63.317781 -233.87729 0 1872500 -233.87755 -233.87755 -2.6936439 -2.0096834 -4.724196 -1.3470522 -233.87755 0 1872600 -233.87756 -233.87756 0.15755801 0.068683208 0.31533471 0.088656109 -233.87756 0 1872700 -233.87756 -233.87756 -0.342384 -0.30774137 0.037570075 -0.7569807 -233.87756 0 1872800 -233.87756 -233.87756 0.040036994 -0.18446342 0.14899723 0.15557717 -233.87756 0 1872900 -233.87756 -233.87756 0.04582153 0.099899002 0.039223861 -0.001658273 -233.87756 0 1873000 -233.87756 -233.87756 0.0034633673 -0.006511992 -0.0018316435 0.018733737 -233.87756 0 1873008 -233.87756 -233.87756 0.00030131239 0.0010429274 0.0012087093 -0.0013476996 -233.87756 0 Loop time of 7.32125 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.877293271 -233.877560224 -233.877560224 Force two-norm initial, final = 0.591558 4.87367e-06 Force max component initial, final = 0.421332 2.9403e-06 Final line search alpha, max atom move = 1 2.9403e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4018 | 6.4018 | 6.4018 | 0.0 | 87.44 Neigh | 0.21897 | 0.21897 | 0.21897 | 0.0 | 2.99 Comm | 0.12913 | 0.12913 | 0.12913 | 0.0 | 1.76 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.01 Other | | 0.57 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27619 ave 27619 max 27619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27619 Ave neighs/atom = 238.095 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 : 1873008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873008 -233.90175 -233.90175 -24.199781 -0.5752522 20.365511 -92.389602 -233.90175 0 1873100 -233.90201 -233.90201 -0.38254901 -0.49610397 -0.2007314 -0.45081166 -233.90201 0 1873200 -233.90201 -233.90201 -0.27766758 -0.079327064 -0.39490048 -0.3587752 -233.90201 0 1873300 -233.90201 -233.90201 -0.12495608 -0.19432147 0.020815103 -0.20136188 -233.90201 0 1873400 -233.90201 -233.90201 -0.17582961 -0.21914452 -0.27184639 -0.036497936 -233.90201 0 1873435 -233.90201 -233.90201 0.0046785817 -0.011334279 -0.013199825 0.03856985 -233.90201 0 Loop time of 6.00307 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 = -233.901752719 -233.902009769 -233.902009769 Force two-norm initial, final = 0.212309 0.000110785 Force max component initial, final = 0.201583 8.41591e-05 Final line search alpha, max atom move = 1 8.41591e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3015 | 5.3015 | 5.3015 | 0.0 | 88.31 Neigh | 0.30732 | 0.30732 | 0.30732 | 0.0 | 5.12 Comm | 0.088857 | 0.088857 | 0.088857 | 0.0 | 1.48 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.01 Other | | 0.3044 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27636 ave 27636 max 27636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27636 Ave neighs/atom = 238.241 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 : 1873435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873435 -233.87078 -233.87078 31.37909 -204.85874 180.68628 118.30973 -233.87078 0 1873500 -233.87132 -233.87132 -0.5921417 8.9443515 -10.982082 0.2613056 -233.87132 0 1873600 -233.87133 -233.87133 -1.1941453 -1.278527 -0.94161703 -1.3622918 -233.87133 0 1873700 -233.87133 -233.87133 0.52776732 0.9468359 -0.044631682 0.68109774 -233.87133 0 1873800 -233.87133 -233.87133 0.28850741 0.38692976 0.23274055 0.24585193 -233.87133 0 1873900 -233.87133 -233.87133 0.020483209 -0.029585777 -0.03680273 0.12783813 -233.87133 0 1874000 -233.87133 -233.87133 0.0023435302 0.0019684453 0.0096530233 -0.0045908779 -233.87133 0 1874100 -233.87133 -233.87133 -0.0015330836 -0.0010892858 -0.0034982069 -1.1758171e-05 -233.87133 0 1874200 -233.87133 -233.87133 -6.914301e-05 -8.8833799e-05 -8.0659987e-05 -3.7935243e-05 -233.87133 0 1874300 -233.87133 -233.87133 3.4818206e-08 3.150565e-08 4.1553048e-08 3.1395921e-08 -233.87133 0 1874400 -233.87133 -233.87133 1.6273872e-09 1.5846825e-09 2.2719167e-09 1.0255624e-09 -233.87133 0 1874425 -233.87133 -233.87133 -8.1019181e-09 -3.3827739e-09 -1.6760594e-08 -4.1623868e-09 -233.87133 0 Loop time of 13.3924 on 1 procs for 990 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.870778713 -233.871327455 -233.871327455 Force two-norm initial, final = 0.652624 3.93933e-11 Force max component initial, final = 0.446951 3.65592e-11 Final line search alpha, max atom move = 1 3.65592e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.045 | 12.045 | 12.045 | 0.0 | 89.94 Neigh | 0.23449 | 0.23449 | 0.23449 | 0.0 | 1.75 Comm | 0.35479 | 0.35479 | 0.35479 | 0.0 | 2.65 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.001997 | 0.001997 | 0.001997 | 0.0 | 0.01 Other | | 0.7553 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27716 ave 27716 max 27716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27716 Ave neighs/atom = 238.931 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 : 1874425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874425 -233.82876 -233.82876 42.192519 -202.89411 168.08692 161.38475 -233.82876 0 1874500 -233.82961 -233.82961 -3.1724294 -5.6523656 -2.6383965 -1.2265259 -233.82961 0 1874600 -233.82962 -233.82962 -0.081583599 -0.065420025 -0.18529785 0.0059670771 -233.82962 0 1874700 -233.82962 -233.82962 -0.01963279 -0.021500381 -0.018426256 -0.018971733 -233.82962 0 1874800 -233.82962 -233.82962 0.0015674901 0.0012523776 0.0019983916 0.0014517011 -233.82962 0 1874900 -233.82962 -233.82962 8.9484372e-06 1.1794156e-05 1.1212434e-05 3.8387216e-06 -233.82962 0 1875000 -233.82962 -233.82962 -1.3301499e-08 -5.6011102e-08 1.3141457e-08 2.965148e-09 -233.82962 0 1875100 -233.82962 -233.82962 -5.6157873e-10 -6.3663858e-10 1.1825843e-09 -2.2306819e-09 -233.82962 0 1875107 -233.82962 -233.82962 6.2752824e-10 -2.9956576e-10 1.5460578e-09 6.3609266e-10 -233.82962 0 Loop time of 9.22008 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.828756088 -233.829617441 -233.829617441 Force two-norm initial, final = 0.679685 4.10148e-12 Force max component initial, final = 0.442697 3.37281e-12 Final line search alpha, max atom move = 1 3.37281e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2106 | 8.2106 | 8.2106 | 0.0 | 89.05 Neigh | 0.14342 | 0.14342 | 0.14342 | 0.0 | 1.56 Comm | 0.25931 | 0.25931 | 0.25931 | 0.0 | 2.81 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.021737 | 0.021737 | 0.021737 | 0.0 | 0.24 Other | | 0.5848 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27798 ave 27798 max 27798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27798 Ave neighs/atom = 239.638 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875107 -233.78359 -233.78359 44.208774 -187.12907 145.70091 174.05448 -233.78359 0 1875200 -233.78453 -233.78453 1.5025636 1.373715 4.4884934 -1.3545175 -233.78453 0 1875300 -233.78453 -233.78453 -0.43460981 0.74038554 -0.98131528 -1.0628997 -233.78453 0 1875400 -233.78453 -233.78453 -0.019193274 0.13146012 -0.47520453 0.28616458 -233.78453 0 1875500 -233.78453 -233.78453 -0.054015417 0.26666761 -0.16713642 -0.26157744 -233.78453 0 1875600 -233.78453 -233.78453 -0.042292162 -0.047862424 -0.039239887 -0.039774173 -233.78453 0 1875700 -233.78453 -233.78453 -0.0098881834 -0.0164849 0.011889077 -0.025068727 -233.78453 0 1875800 -233.78453 -233.78453 -0.0060035481 -0.0048467768 -0.013842697 0.00067883005 -233.78453 0 1875895 -233.78453 -233.78453 6.8750818e-06 -0.00010992286 -7.8479844e-05 0.00020902795 -233.78453 0 Loop time of 10.8495 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.783587336 -233.784534683 -233.784534683 Force two-norm initial, final = 0.648714 7.09763e-07 Force max component initial, final = 0.408339 4.56084e-07 Final line search alpha, max atom move = 1 4.56084e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3085 | 9.3085 | 9.3085 | 0.0 | 85.80 Neigh | 0.43312 | 0.43312 | 0.43312 | 0.0 | 3.99 Comm | 0.28457 | 0.28457 | 0.28457 | 0.0 | 2.62 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.021948 | 0.021948 | 0.021948 | 0.0 | 0.20 Other | | 0.8011 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27802 ave 27802 max 27802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27802 Ave neighs/atom = 239.672 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875895 -233.74151 -233.74151 39.671999 -156.4148 117.17043 158.26037 -233.74151 0 1875900 -233.74206 -233.74206 29.200086 -19.089654 51.105494 55.584418 -233.74206 0 1876000 -233.7423 -233.7423 -1.0729933 -1.4928634 -2.8850267 1.1589101 -233.7423 0 1876100 -233.7423 -233.7423 -1.0416213 -0.18708704 -1.0778422 -1.8599348 -233.7423 0 1876200 -233.7423 -233.7423 -0.55411345 -0.034216669 -0.53854907 -1.0895746 -233.7423 0 1876300 -233.74231 -233.74231 -0.0060000978 -0.36491907 0.18393556 0.16298322 -233.74231 0 1876400 -233.74231 -233.74231 -0.028770071 -0.20769631 -0.047228638 0.16861473 -233.74231 0 1876500 -233.74231 -233.74231 0.069702237 0.041841436 0.017060754 0.15020452 -233.74231 0 1876600 -233.74231 -233.74231 -3.3956752e-05 -3.6584996e-05 -3.6926997e-05 -2.8358263e-05 -233.74231 0 1876700 -233.74231 -233.74231 6.1002378e-07 1.6133539e-06 1.4577296e-06 -1.2410122e-06 -233.74231 0 1876714 -233.74231 -233.74231 -4.3216923e-05 -4.067772e-05 -4.7234042e-05 -4.1739006e-05 -233.74231 0 Loop time of 11.3582 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.741512895 -233.742306282 -233.742306282 Force two-norm initial, final = 0.555751 1.64335e-07 Force max component initial, final = 0.34538 1.03075e-07 Final line search alpha, max atom move = 1 1.03075e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.026 | 10.026 | 10.026 | 0.0 | 88.27 Neigh | 0.42973 | 0.42973 | 0.42973 | 0.0 | 3.78 Comm | 0.25399 | 0.25399 | 0.25399 | 0.0 | 2.24 Output | 0.020707 | 0.020707 | 0.020707 | 0.0 | 0.18 Modify | 0.0016627 | 0.0016627 | 0.0016627 | 0.0 | 0.01 Other | | 0.6266 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27817 ave 27817 max 27817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27817 Ave neighs/atom = 239.802 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 : 1876714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876714 -233.70707 -233.70707 37.985714 -114.78236 90.834316 137.90519 -233.70707 0 1876800 -233.70761 -233.70761 -1.8719812 -2.3095142 -10.995219 7.6887892 -233.70761 0 1876900 -233.70762 -233.70762 0.15438427 -0.23941992 1.4762625 -0.77368977 -233.70762 0 1877000 -233.70762 -233.70762 -0.090595092 0.029010866 -0.1961459 -0.10465024 -233.70762 0 1877100 -233.70762 -233.70762 0.00054365438 -0.0061834257 0.0043993811 0.0034150077 -233.70762 0 1877200 -233.70762 -233.70762 -0.0034546449 -0.00050789471 -0.0073992658 -0.0024567743 -233.70762 0 1877300 -233.70762 -233.70762 -5.1894201e-05 0.0010952462 -0.00083563671 -0.00041529212 -233.70762 0 1877400 -233.70762 -233.70762 6.4677151e-05 8.1755166e-05 3.2937432e-05 7.9338854e-05 -233.70762 0 1877500 -233.70762 -233.70762 -2.385648e-08 -4.4544665e-08 -2.0169232e-08 -6.8555414e-09 -233.70762 0 1877543 -233.70762 -233.70762 -5.180706e-09 -5.3909097e-09 -3.8721885e-09 -6.2790197e-09 -233.70762 0 Loop time of 11.3832 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.707067541 -233.70761995 -233.70761995 Force two-norm initial, final = 0.444903 2.42968e-11 Force max component initial, final = 0.300987 1.37036e-11 Final line search alpha, max atom move = 1 1.37036e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.113 | 10.113 | 10.113 | 0.0 | 88.84 Neigh | 0.3843 | 0.3843 | 0.3843 | 0.0 | 3.38 Comm | 0.29374 | 0.29374 | 0.29374 | 0.0 | 2.58 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.001689 | 0.001689 | 0.001689 | 0.0 | 0.01 Other | | 0.5905 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27821 ave 27821 max 27821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27821 Ave neighs/atom = 239.836 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 : 1877543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877543 -233.68344 -233.68344 24.228288 -76.997786 59.772711 89.909938 -233.68344 0 1877600 -233.68368 -233.68368 3.6828612 -4.0122634 7.5258378 7.5350091 -233.68368 0 1877700 -233.68369 -233.68369 -0.30101814 -0.72451471 -0.40438225 0.22584255 -233.68369 0 1877800 -233.68369 -233.68369 -0.29940109 -0.14930995 -0.07760696 -0.67128636 -233.68369 0 1877900 -233.68369 -233.68369 -0.0044683134 0.11957694 -0.10518062 -0.027801259 -233.68369 0 1878000 -233.68369 -233.68369 0.0098671191 0.015642699 0.021242712 -0.0072840543 -233.68369 0 1878100 -233.68369 -233.68369 -2.9400625e-05 -3.414825e-05 -3.1420819e-05 -2.2632805e-05 -233.68369 0 1878122 -233.68369 -233.68369 3.3146644e-06 1.1395125e-05 1.2877058e-05 -1.4328189e-05 -233.68369 0 Loop time of 7.87786 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 = -233.683435666 -233.683689673 -233.683689673 Force two-norm initial, final = 0.293743 7.85916e-08 Force max component initial, final = 0.196253 3.1274e-08 Final line search alpha, max atom move = 1 3.1274e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9683 | 6.9683 | 6.9683 | 0.0 | 88.45 Neigh | 0.17654 | 0.17654 | 0.17654 | 0.0 | 2.24 Comm | 0.19224 | 0.19224 | 0.19224 | 0.0 | 2.44 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.021512 | 0.021512 | 0.021512 | 0.0 | 0.27 Other | | 0.519 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 1878122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878122 -233.67251 -233.67251 11.743116 -34.114554 25.801509 43.542393 -233.67251 0 1878200 -233.67257 -233.67257 0.75798071 0.88579177 0.9631887 0.42496165 -233.67257 0 1878300 -233.67257 -233.67257 0.0090447374 0.13381467 -0.12492809 0.018247633 -233.67257 0 1878400 -233.67257 -233.67257 -0.0064501832 -0.0084612024 -0.0026073677 -0.0082819794 -233.67257 0 1878500 -233.67257 -233.67257 -0.0012894445 -0.00057833312 -0.0023792407 -0.00091075975 -233.67257 0 1878600 -233.67257 -233.67257 1.139725e-09 -1.3857256e-10 -4.7686737e-09 8.3264212e-09 -233.67257 0 1878655 -233.67257 -233.67257 -1.1270898e-07 -3.5802614e-10 -8.8099189e-08 -2.4966973e-07 -233.67257 0 Loop time of 7.23057 on 1 procs for 533 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 = -233.672509122 -233.672570007 -233.672570007 Force two-norm initial, final = 0.135436 5.81005e-10 Force max component initial, final = 0.0950488 5.44995e-10 Final line search alpha, max atom move = 1 5.44995e-10 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4968 | 6.4968 | 6.4968 | 0.0 | 89.85 Neigh | 0.095625 | 0.095625 | 0.095625 | 0.0 | 1.32 Comm | 0.091477 | 0.091477 | 0.091477 | 0.0 | 1.27 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.01 Other | | 0.5454 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 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 : 1878655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878655 -233.67529 -233.67529 -0.13384299 12.202639 -5.9687176 -6.6354505 -233.67529 0 1878700 -233.67529 -233.67529 0.054455306 -0.13830857 0.2801285 0.021545987 -233.67529 0 1878800 -233.67529 -233.67529 0.24585364 0.064570237 -0.083276909 0.75626759 -233.67529 0 1878900 -233.67529 -233.67529 -0.0075413083 0.074882147 -0.052350244 -0.045155828 -233.67529 0 1879000 -233.67529 -233.67529 -0.010783051 0.037322838 -0.093592812 0.023920822 -233.67529 0 1879100 -233.67529 -233.67529 -0.00023994288 -0.00041632527 -0.00018845206 -0.00011505132 -233.67529 0 1879200 -233.67529 -233.67529 -9.7679359e-06 2.9902238e-07 -8.1758538e-06 -2.1426976e-05 -233.67529 0 1879300 -233.67529 -233.67529 -8.9166767e-08 -9.653338e-08 -9.5187455e-08 -7.5779466e-08 -233.67529 0 1879334 -233.67529 -233.67529 -1.737221e-08 -2.1346777e-08 -1.0957535e-07 7.8805497e-08 -233.67529 0 Loop time of 9.06253 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.675285136 -233.675292192 -233.675292192 Force two-norm initial, final = 0.0341712 3.95039e-10 Force max component initial, final = 0.026638 2.39202e-10 Final line search alpha, max atom move = 1 2.39202e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2443 | 8.2443 | 8.2443 | 0.0 | 90.97 Neigh | 0.024034 | 0.024034 | 0.024034 | 0.0 | 0.27 Comm | 0.22031 | 0.22031 | 0.22031 | 0.0 | 2.43 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0013752 | 0.0013752 | 0.0013752 | 0.0 | 0.02 Other | | 0.5723 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27879 ave 27879 max 27879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27879 Ave neighs/atom = 240.336 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 : 1879334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879334 -233.69158 -233.69158 -12.580343 57.177365 -36.582794 -58.335599 -233.69158 0 1879400 -233.6917 -233.6917 -0.48907042 -0.19835676 -0.86304256 -0.40581195 -233.6917 0 1879500 -233.6917 -233.6917 -0.18076237 0.1149903 0.10217857 -0.75945597 -233.6917 0 1879600 -233.6917 -233.6917 -0.0048740089 -0.047608717 -0.11398475 0.14697144 -233.6917 0 1879700 -233.6917 -233.6917 -0.31319689 -0.52783946 -0.53154756 0.11979636 -233.6917 0 1879800 -233.6917 -233.6917 -0.043551889 -0.0033102998 -0.0356374 -0.091707968 -233.6917 0 1879900 -233.6917 -233.6917 -0.0020063653 -0.020057707 0.00061158226 0.013427029 -233.6917 0 1880000 -233.6917 -233.6917 0.00091976704 0.0012972006 0.00095756934 0.00050453115 -233.6917 0 1880061 -233.6917 -233.6917 1.4879826e-05 0.00018709487 0.00018987951 -0.0003323349 -233.6917 0 Loop time of 9.89605 on 1 procs for 727 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 = -233.691581614 -233.691697487 -233.691697487 Force two-norm initial, final = 0.198158 1.83761e-06 Force max component initial, final = 0.127345 7.25498e-07 Final line search alpha, max atom move = 1 7.25498e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9788 | 8.9788 | 8.9788 | 0.0 | 90.73 Neigh | 0.12752 | 0.12752 | 0.12752 | 0.0 | 1.29 Comm | 0.19263 | 0.19263 | 0.19263 | 0.0 | 1.95 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.021844 | 0.021844 | 0.021844 | 0.0 | 0.22 Other | | 0.575 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 1880061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880061 -233.71995 -233.71995 -30.059022 91.29118 -69.28316 -112.18508 -233.71995 0 1880100 -233.7203 -233.7203 -2.0341795 -2.3640961 -3.1433045 -0.59513775 -233.7203 0 1880200 -233.72032 -233.72032 -1.2549525 -2.5162588 -0.22923733 -1.0193613 -233.72032 0 1880300 -233.72032 -233.72032 -0.50887021 -0.7815916 -0.57939135 -0.16562767 -233.72032 0 1880400 -233.72032 -233.72032 0.10614462 -0.074683315 -0.015659076 0.40877626 -233.72032 0 1880500 -233.72032 -233.72032 0.025352284 0.03467785 0.025825546 0.015553455 -233.72032 0 1880600 -233.72032 -233.72032 0.0033717615 0.0047025677 -0.001869173 0.0072818897 -233.72032 0 1880700 -233.72032 -233.72032 3.8607077e-05 2.2723148e-05 0.00016302912 -6.9931041e-05 -233.72032 0 1880800 -233.72032 -233.72032 5.8370458e-06 3.9366258e-06 4.7258392e-06 8.8486723e-06 -233.72032 0 1880869 -233.72032 -233.72032 -1.6744402e-09 -1.7582324e-09 1.5078768e-09 -4.7729651e-09 -233.72032 0 Loop time of 11.0908 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.719951536 -233.720316721 -233.720316721 Force two-norm initial, final = 0.354801 1.79828e-11 Force max component initial, final = 0.244887 1.04193e-11 Final line search alpha, max atom move = 1 1.04193e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.821 | 9.821 | 9.821 | 0.0 | 88.55 Neigh | 0.19599 | 0.19599 | 0.19599 | 0.0 | 1.77 Comm | 0.32473 | 0.32473 | 0.32473 | 0.0 | 2.93 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.022033 | 0.022033 | 0.022033 | 0.0 | 0.20 Other | | 0.7267 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27887 ave 27887 max 27887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27887 Ave neighs/atom = 240.405 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 : 1880869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880869 -233.7579 -233.7579 -38.568192 125.08576 -96.460868 -144.32947 -233.7579 0 1880900 -233.75847 -233.75847 2.8070115 2.768204 1.6867806 3.9660499 -233.75847 0 1881000 -233.75854 -233.75854 -1.4712757 -1.7637236 -0.70172662 -1.9483769 -233.75854 0 1881100 -233.75854 -233.75854 -0.10111033 -0.58981828 -1.0166307 1.303118 -233.75854 0 1881200 -233.75854 -233.75854 -0.52387754 -0.64933592 -0.16330409 -0.75899259 -233.75854 0 1881300 -233.75854 -233.75854 0.11440389 0.17396924 0.0014725684 0.16776986 -233.75854 0 1881400 -233.75854 -233.75854 -0.0053508676 -0.033459305 0.016536937 0.00086976483 -233.75854 0 1881500 -233.75854 -233.75854 -0.00044900863 -0.00018485847 -0.0021302861 0.00096811862 -233.75854 0 1881600 -233.75854 -233.75854 -2.8490664e-06 0.00021881965 -0.00019805762 -2.9309231e-05 -233.75854 0 1881628 -233.75854 -233.75854 1.8213783e-05 1.6891423e-05 1.4714135e-05 2.303579e-05 -233.75854 0 Loop time of 10.5446 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 = -233.757895049 -233.758540685 -233.758540685 Force two-norm initial, final = 0.473284 1.55569e-07 Force max component initial, final = 0.315031 5.0284e-08 Final line search alpha, max atom move = 1 5.0284e-08 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0358 | 9.0358 | 9.0358 | 0.0 | 85.69 Neigh | 0.31399 | 0.31399 | 0.31399 | 0.0 | 2.98 Comm | 0.34726 | 0.34726 | 0.34726 | 0.0 | 3.29 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.001543 | 0.001543 | 0.001543 | 0.0 | 0.01 Other | | 0.8457 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27909 ave 27909 max 27909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27909 Ave neighs/atom = 240.595 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 : 1881628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881628 -233.80172 -233.80172 -43.998699 157.08941 -123.49412 -165.59139 -233.80172 0 1881700 -233.80256 -233.80256 2.7733204 -0.88152607 5.6141221 3.5873652 -233.80256 0 1881800 -233.80258 -233.80258 -1.1200363 -1.3413541 -1.596756 -0.42199884 -233.80258 0 1881900 -233.80258 -233.80258 0.025030931 0.012123289 0.10856704 -0.045597533 -233.80258 0 1882000 -233.80258 -233.80258 0.032721491 0.14004076 -0.21410667 0.17223038 -233.80258 0 1882049 -233.80258 -233.80258 -0.0002951907 -0.00067098489 -6.7807365e-05 -0.00014677984 -233.80258 0 Loop time of 6.16607 on 1 procs for 421 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 = -233.801719338 -233.802584326 -233.802584326 Force two-norm initial, final = 0.573223 7.89967e-06 Force max component initial, final = 0.361402 1.55318e-06 Final line search alpha, max atom move = 1 1.55318e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1004 | 5.1004 | 5.1004 | 0.0 | 82.72 Neigh | 0.39731 | 0.39731 | 0.39731 | 0.0 | 6.44 Comm | 0.24958 | 0.24958 | 0.24958 | 0.0 | 4.05 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.01 Other | | 0.4177 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882049 -233.84624 -233.84624 -45.852833 182.79015 -148.22857 -172.12008 -233.84624 0 1882100 -233.84714 -233.84714 3.6596178 -0.52735813 6.0839177 5.4222939 -233.84714 0 1882200 -233.84717 -233.84717 -0.098328056 -0.085682603 -0.10213901 -0.10716256 -233.84717 0 1882300 -233.84717 -233.84717 -0.14981926 0.1588047 -0.4115187 -0.19674378 -233.84717 0 1882400 -233.84717 -233.84717 0.017474557 0.032433393 0.0228346 -0.0028443212 -233.84717 0 1882500 -233.84717 -233.84717 0.0026538608 0.010712272 0.0058516363 -0.0086023262 -233.84717 0 1882600 -233.84717 -233.84717 -0.0036581438 -0.011208582 -0.00077539867 0.0010095496 -233.84717 0 1882700 -233.84717 -233.84717 0.00025428214 0.0050944701 -0.00023617898 -0.0040954447 -233.84717 0 1882800 -233.84717 -233.84717 0.0018703937 0.0058476272 -0.0040521872 0.0038157412 -233.84717 0 1882900 -233.84717 -233.84717 7.6569126e-07 9.7032761e-06 -7.0458208e-06 -3.6038152e-07 -233.84717 0 1883000 -233.84717 -233.84717 -4.8593905e-09 2.9833331e-08 -2.8467851e-08 -1.5943651e-08 -233.84717 0 1883064 -233.84717 -233.84717 2.593444e-09 3.6677112e-09 -1.5231518e-09 5.6357727e-09 -233.84717 0 Loop time of 13.9827 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.846235481 -233.847173362 -233.847173362 Force two-norm initial, final = 0.642542 1.87993e-11 Force max component initial, final = 0.398895 1.22998e-11 Final line search alpha, max atom move = 1 1.22998e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.498 | 12.498 | 12.498 | 0.0 | 89.38 Neigh | 0.39526 | 0.39526 | 0.39526 | 0.0 | 2.83 Comm | 0.15331 | 0.15331 | 0.15331 | 0.0 | 1.10 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0020046 | 0.0020046 | 0.0020046 | 0.0 | 0.01 Other | | 0.9339 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 Neighbor list builds = 70 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 : 1883064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883064 -233.88491 -233.88491 -37.018228 199.09449 -166.89781 -143.25136 -233.88491 0 1883100 -233.88561 -233.88561 -1.576313 -3.1316996 -3.4861909 1.8889513 -233.88561 0 1883200 -233.88564 -233.88564 -2.6613688 -5.635062 -1.117629 -1.2314155 -233.88564 0 1883300 -233.88565 -233.88565 0.12522251 0.068218581 1.6390526 -1.3316036 -233.88565 0 1883400 -233.88565 -233.88565 0.068903559 -1.0348265 0.14711179 1.0944254 -233.88565 0 1883500 -233.88565 -233.88565 -0.025992559 -0.039468681 -0.13410429 0.095595296 -233.88565 0 1883600 -233.88565 -233.88565 -0.0081841333 -0.0087923258 -0.0098793745 -0.0058806995 -233.88565 0 1883700 -233.88565 -233.88565 -0.0072273842 -0.016550962 -0.002049155 -0.0030820352 -233.88565 0 1883770 -233.88565 -233.88565 0.0034115562 0.0033382169 0.0034705687 0.0034258831 -233.88565 0 Loop time of 10.0866 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.884909936 -233.885652492 -233.885652492 Force two-norm initial, final = 0.651944 1.29065e-05 Force max component initial, final = 0.434426 7.57421e-06 Final line search alpha, max atom move = 1 7.57421e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6538 | 8.6538 | 8.6538 | 0.0 | 85.80 Neigh | 0.55241 | 0.55241 | 0.55241 | 0.0 | 5.48 Comm | 0.20484 | 0.20484 | 0.20484 | 0.0 | 2.03 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 0.01 Other | | 0.6738 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27745 ave 27745 max 27745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27745 Ave neighs/atom = 239.181 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 : 1883770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883770 -233.90979 -233.90979 -29.184104 197.20207 -182.03442 -102.71995 -233.90979 0 1883800 -233.9102 -233.9102 6.6778075 10.158463 2.8912225 6.9837371 -233.9102 0 1883900 -233.91022 -233.91022 -0.11028739 -0.23784787 -0.026239284 -0.066775016 -233.91022 0 1884000 -233.91022 -233.91022 -0.31755857 -0.86231047 0.061088531 -0.15145378 -233.91022 0 1884100 -233.91022 -233.91022 -0.063512407 -0.22238313 0.053108373 -0.021262467 -233.91022 0 1884200 -233.91022 -233.91022 -0.066081215 -0.09024421 0.13754697 -0.24554641 -233.91022 0 1884300 -233.91022 -233.91022 -0.014608529 -0.025316471 -0.020772187 0.0022630705 -233.91022 0 1884400 -233.91022 -233.91022 -0.0050883212 -0.0019178311 -0.021850256 0.0085031232 -233.91022 0 1884500 -233.91022 -233.91022 2.2848856e-05 0.00083404602 -0.00067723226 -8.8267185e-05 -233.91022 0 1884600 -233.91022 -233.91022 7.0924149e-08 1.7961668e-07 3.4711845e-07 -3.1396268e-07 -233.91022 0 1884700 -233.91022 -233.91022 -1.9316525e-08 1.8707591e-08 -5.03711e-08 -2.6286066e-08 -233.91022 0 1884776 -233.91022 -233.91022 1.3628072e-09 2.7838129e-09 9.5366613e-10 3.5094241e-10 -233.91022 0 Loop time of 13.7116 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.909794525 -233.910221534 -233.910221534 Force two-norm initial, final = 0.629062 6.62754e-12 Force max component initial, final = 0.430258 6.07113e-12 Final line search alpha, max atom move = 1 6.07113e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.323 | 12.323 | 12.323 | 0.0 | 89.88 Neigh | 0.21309 | 0.21309 | 0.21309 | 0.0 | 1.55 Comm | 0.33837 | 0.33837 | 0.33837 | 0.0 | 2.47 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0020301 | 0.0020301 | 0.0020301 | 0.0 | 0.01 Other | | 0.8343 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27757 ave 27757 max 27757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27757 Ave neighs/atom = 239.284 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 : 1884776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884776 -233.91293 -233.91293 -5.1622652 189.35309 -188.72822 -16.11167 -233.91293 0 1884800 -233.9131 -233.9131 -5.2110454 -0.77307455 -2.2804371 -12.579625 -233.9131 0 1884900 -233.9131 -233.9131 1.3049799 1.9705615 0.52682601 1.4175523 -233.9131 0 1885000 -233.9131 -233.9131 0.16395112 1.1218894 -0.99809573 0.36805964 -233.9131 0 1885100 -233.9131 -233.9131 0.0028132199 0.0010064842 -0.001206585 0.0086397606 -233.9131 0 1885200 -233.9131 -233.9131 0.0095312208 -0.018169111 0.03041109 0.016351683 -233.9131 0 1885300 -233.9131 -233.9131 0.00052261323 0.0034756404 -0.00063662016 -0.0012711805 -233.9131 0 1885400 -233.9131 -233.9131 7.8316664e-06 9.4428579e-06 5.9673686e-06 8.0847728e-06 -233.9131 0 1885500 -233.9131 -233.9131 -4.360219e-08 2.7864433e-06 -2.8689477e-06 -4.830218e-08 -233.9131 0 1885600 -233.9131 -233.9131 -1.4981959e-08 -2.6416912e-08 6.9683483e-09 -2.5497312e-08 -233.9131 0 1885666 -233.9131 -233.9131 6.7887029e-09 2.8051976e-09 1.2656729e-08 4.904182e-09 -233.9131 0 Loop time of 12.0469 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.912934428 -233.913104812 -233.913104812 Force two-norm initial, final = 0.584538 3.03958e-11 Force max component initial, final = 0.413105 2.76216e-11 Final line search alpha, max atom move = 1 2.76216e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.644 | 10.644 | 10.644 | 0.0 | 88.36 Neigh | 0.11007 | 0.11007 | 0.11007 | 0.0 | 0.91 Comm | 0.28207 | 0.28207 | 0.28207 | 0.0 | 2.34 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0017941 | 0.0017941 | 0.0017941 | 0.0 | 0.01 Other | | 1.009 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27740 ave 27740 max 27740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27740 Ave neighs/atom = 239.138 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 : 1885666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885666 -233.88776 -233.88776 26.887912 165.50793 -184.27867 99.434471 -233.88776 0 1885700 -233.88817 -233.88817 1.1005335 0.57567287 1.529874 1.1960537 -233.88817 0 1885800 -233.88819 -233.88819 0.538376 0.77470473 0.28046335 0.55995993 -233.88819 0 1885900 -233.88819 -233.88819 -0.057572352 -0.080493555 -0.065814622 -0.02640888 -233.88819 0 1886000 -233.88819 -233.88819 -0.19526742 -0.2246121 -0.36844563 0.0072554761 -233.88819 0 1886100 -233.88819 -233.88819 0.0087668215 0.022834765 0.031759099 -0.0282934 -233.88819 0 1886200 -233.88819 -233.88819 0.0058103883 0.0005478184 0.011287174 0.0055961721 -233.88819 0 1886300 -233.88819 -233.88819 -0.00114245 -0.0043168842 -0.0033096434 0.0041991777 -233.88819 0 1886400 -233.88819 -233.88819 1.8507356e-05 1.6167611e-05 1.603284e-05 2.3321619e-05 -233.88819 0 1886437 -233.88819 -233.88819 -1.4805114e-07 7.5281387e-08 -6.2155422e-08 -4.5727937e-07 -233.88819 0 Loop time of 10.6215 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.887757251 -233.888187892 -233.888187892 Force two-norm initial, final = 0.584918 7.55765e-09 Force max component initial, final = 0.402029 1.64301e-09 Final line search alpha, max atom move = 0.5 8.21505e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3716 | 9.3716 | 9.3716 | 0.0 | 88.23 Neigh | 0.25702 | 0.25702 | 0.25702 | 0.0 | 2.42 Comm | 0.21642 | 0.21642 | 0.21642 | 0.0 | 2.04 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.021966 | 0.021966 | 0.021966 | 0.0 | 0.21 Other | | 0.7542 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27757 ave 27757 max 27757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27757 Ave neighs/atom = 239.284 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886437 -233.83099 -233.83099 59.230215 124.05741 -169.99283 223.62607 -233.83099 0 1886500 -233.83244 -233.83244 -9.0050907 -18.672119 -10.429389 2.0862355 -233.83244 0 1886600 -233.83248 -233.83248 -0.25321392 -0.13545335 -0.40561695 -0.21857145 -233.83248 0 1886700 -233.83248 -233.83248 -0.064482536 -0.3151601 -0.093775329 0.21548782 -233.83248 0 1886800 -233.83248 -233.83248 0.056247162 0.057433461 0.057389195 0.053918831 -233.83248 0 1886900 -233.83248 -233.83248 0.0015509152 -0.005978189 -0.0048060517 0.015436986 -233.83248 0 1887000 -233.83248 -233.83248 0.00011069436 -8.0895304e-05 -0.0002403761 0.00065335449 -233.83248 0 1887100 -233.83248 -233.83248 0.00033390848 5.4148894e-05 0.00045414718 0.00049342938 -233.83248 0 1887200 -233.83248 -233.83248 -3.6835292e-07 -3.2532755e-07 -4.1147177e-07 -3.6825944e-07 -233.83248 0 1887236 -233.83248 -233.83248 -9.0345607e-08 -8.580015e-08 -8.735389e-08 -9.7882782e-08 -233.83248 0 Loop time of 11.143 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 = -233.830989679 -233.832484691 -233.832484691 Force two-norm initial, final = 0.680572 3.54063e-10 Force max component initial, final = 0.487902 2.13533e-10 Final line search alpha, max atom move = 1 2.13533e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5925 | 9.5925 | 9.5925 | 0.0 | 86.09 Neigh | 0.43183 | 0.43183 | 0.43183 | 0.0 | 3.88 Comm | 0.3628 | 0.3628 | 0.3628 | 0.0 | 3.26 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0016005 | 0.0016005 | 0.0016005 | 0.0 | 0.01 Other | | 0.754 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27744 ave 27744 max 27744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27744 Ave neighs/atom = 239.172 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 : 1887236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887236 -233.74392 -233.74392 84.484204 72.082238 -154.83309 336.20346 -233.74392 0 1887300 -233.74712 -233.74712 -1.5291611 8.2237825 -5.8010518 -7.010214 -233.74712 0 1887400 -233.74724 -233.74724 3.5201835 4.5363448 3.8072841 2.2169215 -233.74724 0 1887500 -233.74724 -233.74724 -0.068608799 -0.43503945 -0.61914726 0.84836031 -233.74724 0 1887600 -233.74724 -233.74724 0.6630135 3.354083 -1.1839767 -0.18106584 -233.74724 0 1887700 -233.74724 -233.74724 0.0042784407 0.0030654109 0.013644737 -0.0038748261 -233.74724 0 1887799 -233.74724 -233.74724 -0.0059216005 -0.0081029564 -0.0074872039 -0.0021746411 -233.74724 0 Loop time of 8.34356 on 1 procs for 563 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.743923034 -233.747243223 -233.747243223 Force two-norm initial, final = 0.84315 3.69789e-05 Force max component initial, final = 0.733626 1.76843e-05 Final line search alpha, max atom move = 1 1.76843e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.836 | 6.836 | 6.836 | 0.0 | 81.93 Neigh | 0.63313 | 0.63313 | 0.63313 | 0.0 | 7.59 Comm | 0.26906 | 0.26906 | 0.26906 | 0.0 | 3.22 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.021509 | 0.021509 | 0.021509 | 0.0 | 0.26 Other | | 0.5836 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27731 ave 27731 max 27731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27731 Ave neighs/atom = 239.06 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1887799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887799 -233.63216 -233.63216 114.09312 20.150447 -129.43901 451.56792 -233.63216 0 1887800 -233.63247 -233.63247 -76.959749 -65.118955 -99.61027 -66.150023 -233.63247 0 1887900 -233.63755 -233.63755 -9.4895993 -5.0741275 -14.803162 -8.5915086 -233.63755 0 1888000 -233.63763 -233.63763 0.31303398 -1.9089389 0.16269592 2.6853449 -233.63763 0 1888100 -233.63763 -233.63763 0.506779 -0.64760491 0.10992333 2.0580186 -233.63763 0 1888200 -233.63763 -233.63763 -0.38697868 -0.20154072 -0.5700341 -0.38936122 -233.63763 0 1888300 -233.63763 -233.63763 -0.16884578 -0.0073411165 -0.24531808 -0.25387813 -233.63763 0 1888400 -233.63763 -233.63763 0.14613345 0.11118622 0.32656681 0.000647339 -233.63763 0 1888500 -233.63763 -233.63763 -0.10478511 -0.065560234 -0.10778561 -0.14100949 -233.63763 0 1888600 -233.63763 -233.63763 0.028500124 0.10129792 0.024329133 -0.040126678 -233.63763 0 1888700 -233.63763 -233.63763 0.0016916099 0.00094004995 0.001912849 0.0022219306 -233.63763 0 1888723 -233.63763 -233.63763 -0.00011200104 -0.0011154397 0.0002420484 0.00053738813 -233.63763 0 Loop time of 13.1394 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 = -233.63215567 -233.637628348 -233.637628348 Force two-norm initial, final = 1.05395 2.76675e-06 Force max component initial, final = 0.985571 2.43533e-06 Final line search alpha, max atom move = 1 2.43533e-06 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.302 | 11.302 | 11.302 | 0.0 | 86.01 Neigh | 0.6761 | 0.6761 | 0.6761 | 0.0 | 5.15 Comm | 0.32861 | 0.32861 | 0.32861 | 0.0 | 2.50 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.022346 | 0.022346 | 0.022346 | 0.0 | 0.17 Other | | 0.8103 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27732 ave 27732 max 27732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27732 Ave neighs/atom = 239.069 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888723 -233.50392 -233.50392 134.74527 -27.396056 -103.39826 535.03012 -233.50392 0 1888800 -233.51118 -233.51118 -2.4773375 -0.78172564 -1.0940641 -5.5562229 -233.51118 0 1888900 -233.51128 -233.51128 0.21574368 0.17013262 0.35839672 0.11870171 -233.51128 0 1889000 -233.51128 -233.51128 0.060251462 0.13084431 -0.18385785 0.23376793 -233.51128 0 1889100 -233.51128 -233.51128 -0.10790208 -0.14081212 -0.049553037 -0.13334108 -233.51128 0 1889200 -233.51128 -233.51128 0.0053405801 0.1669342 -0.022114633 -0.12879783 -233.51128 0 1889257 -233.51128 -233.51128 -0.0058829775 -0.016839515 -0.0062612679 0.0054518507 -233.51128 0 Loop time of 7.79366 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.503918172 -233.511277463 -233.511277463 Force two-norm initial, final = 1.22388 4.36329e-05 Force max component initial, final = 1.16806 3.67811e-05 Final line search alpha, max atom move = 1 3.67811e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7505 | 6.7505 | 6.7505 | 0.0 | 86.62 Neigh | 0.51641 | 0.51641 | 0.51641 | 0.0 | 6.63 Comm | 0.2203 | 0.2203 | 0.2203 | 0.0 | 2.83 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.021573 | 0.021573 | 0.021573 | 0.0 | 0.28 Other | | 0.2846 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27701 ave 27701 max 27701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27701 Ave neighs/atom = 238.802 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 : 1889257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889257 -233.36802 -233.36802 145.97684 -66.662787 -80.738787 585.33209 -233.36802 0 1889300 -233.37607 -233.37607 4.7133308 5.9784076 4.7047901 3.4567947 -233.37607 0 1889400 -233.37648 -233.37648 -8.1779804 -2.1989196 -22.037517 -0.2975046 -233.37648 0 1889500 -233.3765 -233.3765 -0.19298213 -0.15115225 -0.6220403 0.19424616 -233.3765 0 1889600 -233.3765 -233.3765 0.065308665 0.32380795 0.41107283 -0.53895479 -233.3765 0 1889700 -233.3765 -233.3765 0.051412013 0.0030374226 0.058831879 0.092366739 -233.3765 0 1889800 -233.3765 -233.3765 0.10945224 -0.087537639 0.21616963 0.19972473 -233.3765 0 1889900 -233.3765 -233.3765 0.065536873 0.079202298 0.13707781 -0.019669485 -233.3765 0 1890000 -233.3765 -233.3765 -0.0087869331 0.016549493 0.042510216 -0.085420508 -233.3765 0 1890100 -233.3765 -233.3765 -0.00089164111 -0.0012357471 -0.001082214 -0.00035696218 -233.3765 0 1890200 -233.3765 -233.3765 -6.5519549e-06 -7.8953031e-05 -8.5836727e-05 0.00014513389 -233.3765 0 1890300 -233.3765 -233.3765 -1.0683212e-06 -2.2241034e-06 -2.6752181e-06 1.694358e-06 -233.3765 0 1890400 -233.3765 -233.3765 5.0763499e-08 -5.2171102e-08 1.6790141e-07 3.6560187e-08 -233.3765 0 1890498 -233.3765 -233.3765 -2.1403486e-09 -1.0384423e-09 -2.0772066e-09 -3.3053969e-09 -233.3765 0 Loop time of 17.4685 on 1 procs for 1241 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.368019051 -233.376503594 -233.376503594 Force two-norm initial, final = 1.33358 9.31928e-12 Force max component initial, final = 1.27832 7.21729e-12 Final line search alpha, max atom move = 1 7.21729e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.957 | 14.957 | 14.957 | 0.0 | 85.62 Neigh | 0.77011 | 0.77011 | 0.77011 | 0.0 | 4.41 Comm | 0.38283 | 0.38283 | 0.38283 | 0.0 | 2.19 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.035195 | 0.035195 | 0.035195 | 0.0 | 0.20 Other | | 1.323 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 Neighbor list builds = 136 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 : 1890498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890498 -233.23223 -233.23223 147.14751 -97.883065 -61.256714 600.58231 -233.23223 0 1890500 -233.23283 -233.23283 44.449705 82.820788 83.272686 -32.744359 -233.23283 0 1890600 -233.24086 -233.24086 16.845469 20.904962 15.442434 14.189012 -233.24086 0 1890700 -233.24091 -233.24091 -0.0629088 -0.63009527 -0.37529585 0.81666472 -233.24091 0 1890800 -233.24091 -233.24091 -0.50651444 -0.14674534 -0.83741456 -0.53538341 -233.24091 0 1890900 -233.24091 -233.24091 -0.0065955902 -0.0097385262 0.025142807 -0.035191051 -233.24091 0 1891000 -233.24091 -233.24091 -0.0069381213 -0.0061969961 -0.010860317 -0.0037570504 -233.24091 0 1891100 -233.24091 -233.24091 -0.00043127759 -0.00044701624 -0.00080596966 -4.0846859e-05 -233.24091 0 1891200 -233.24091 -233.24091 -6.9433177e-06 -1.0316107e-05 -8.5746676e-06 -1.9391786e-06 -233.24091 0 1891300 -233.24091 -233.24091 1.2721242e-09 3.8344058e-09 -7.3380867e-10 7.1577552e-10 -233.24091 0 1891335 -233.24091 -233.24091 -1.552448e-10 -2.9023199e-11 -1.2900522e-11 -4.2381068e-10 -233.24091 0 Loop time of 11.9084 on 1 procs for 837 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.232226085 -233.240912134 -233.240912134 Force two-norm initial, final = 1.37117 2.12604e-12 Force max component initial, final = 1.31213 9.25764e-13 Final line search alpha, max atom move = 1 9.25764e-13 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.275 | 10.275 | 10.275 | 0.0 | 86.28 Neigh | 0.61663 | 0.61663 | 0.61663 | 0.0 | 5.18 Comm | 0.31533 | 0.31533 | 0.31533 | 0.0 | 2.65 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.0017719 | 0.0017719 | 0.0017719 | 0.0 | 0.01 Other | | 0.6994 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 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 : 1891335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891335 -233.10275 -233.10275 142.64837 -114.45843 -44.04007 586.44361 -233.10275 0 1891400 -233.1107 -233.1107 -0.06921007 -7.7285089 22.436741 -14.915863 -233.1107 0 1891500 -233.11089 -233.11089 0.30881045 0.10787263 0.38178321 0.4367755 -233.11089 0 1891600 -233.11089 -233.11089 0.010577695 -0.073670674 0.015989472 0.089414286 -233.11089 0 1891700 -233.11089 -233.11089 -0.0012749608 0.02246659 0.023661982 -0.049953454 -233.11089 0 1891800 -233.11089 -233.11089 -2.6108645e-05 -9.6787772e-05 0.00016173324 -0.0001432714 -233.11089 0 1891900 -233.11089 -233.11089 -3.5729704e-07 6.7047161e-06 -6.725473e-06 -1.0511342e-06 -233.11089 0 1892000 -233.11089 -233.11089 -8.2830768e-08 -1.3011707e-07 -3.3738198e-08 -8.4637041e-08 -233.11089 0 1892100 -233.11089 -233.11089 6.2578845e-09 8.4326663e-09 5.8038952e-09 4.5370919e-09 -233.11089 0 1892200 -233.11089 -233.11089 5.442667e-09 1.4745756e-08 -4.3552115e-09 5.9374569e-09 -233.11089 0 1892300 -233.11089 -233.11089 -4.165521e-11 8.4190634e-10 2.7618653e-09 -3.7287372e-09 -233.11089 0 1892331 -233.11089 -233.11089 -1.3452048e-09 -7.0099694e-10 -1.8786982e-09 -1.4559193e-09 -233.11089 0 Loop time of 13.9321 on 1 procs for 996 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.102745542 -233.11088903 -233.11088903 Force two-norm initial, final = 1.34285 5.52954e-12 Force max component initial, final = 1.28177 4.10768e-12 Final line search alpha, max atom move = 1 4.10768e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.051 | 12.051 | 12.051 | 0.0 | 86.50 Neigh | 0.6204 | 0.6204 | 0.6204 | 0.0 | 4.45 Comm | 0.31432 | 0.31432 | 0.31432 | 0.0 | 2.26 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.0020063 | 0.0020063 | 0.0020063 | 0.0 | 0.01 Other | | 0.9435 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892331 -232.98398 -232.98398 130.8157 -122.48577 -34.36045 549.29332 -232.98398 0 1892400 -232.99078 -232.99078 -9.4189446 -39.614917 47.461963 -36.10388 -232.99078 0 1892500 -232.99094 -232.99094 0.69930537 0.36736993 0.67347053 1.0570756 -232.99094 0 1892600 -232.99094 -232.99094 -0.1898726 0.043361934 -0.16568746 -0.44729229 -232.99094 0 1892700 -232.99095 -232.99095 0.081950611 -0.17466627 0.21236732 0.20815078 -232.99095 0 1892800 -232.99095 -232.99095 -0.052854342 -0.052335137 -0.038166468 -0.068061421 -232.99095 0 1892900 -232.99095 -232.99095 0.00011662247 0.00015048045 2.5537799e-05 0.00017384916 -232.99095 0 1892997 -232.99095 -232.99095 -3.6290227e-06 -1.3878959e-05 -1.2624721e-05 1.5616612e-05 -232.99095 0 Loop time of 9.57633 on 1 procs for 666 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.983982092 -232.990945514 -232.990945514 Force two-norm initial, final = 1.26323 5.71147e-08 Force max component initial, final = 1.20107 3.4143e-08 Final line search alpha, max atom move = 1 3.4143e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9103 | 7.9103 | 7.9103 | 0.0 | 82.60 Neigh | 0.54764 | 0.54764 | 0.54764 | 0.0 | 5.72 Comm | 0.16677 | 0.16677 | 0.16677 | 0.0 | 1.74 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0013576 | 0.0013576 | 0.0013576 | 0.0 | 0.01 Other | | 0.95 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27625 ave 27625 max 27625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27625 Ave neighs/atom = 238.147 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892997 -232.87869 -232.87869 122.68125 -112.20687 -25.579811 505.83045 -232.87869 0 1893000 -232.8798 -232.8798 69.192445 31.812084 -302.93812 478.70338 -232.8798 0 1893100 -232.88429 -232.88429 2.4452887 0.94098821 1.0700314 5.3248466 -232.88429 0 1893200 -232.88437 -232.88437 -2.3217444 -2.8863756 -3.1787209 -0.90013666 -232.88437 0 1893300 -232.88437 -232.88437 -0.57802641 -0.45273597 -0.64829325 -0.63305002 -232.88437 0 1893400 -232.88437 -232.88437 -0.022703702 -0.086615645 0.10961867 -0.091114128 -232.88437 0 1893500 -232.88437 -232.88437 0.0034320993 -0.054079449 0.10395853 -0.039582783 -232.88437 0 1893600 -232.88437 -232.88437 0.060990079 0.12124494 0.034392155 0.027333146 -232.88437 0 1893700 -232.88437 -232.88437 -0.022949929 0.048220515 -0.16933858 0.05226828 -232.88437 0 1893800 -232.88437 -232.88437 0.0001367385 0.0002895437 0.00013598595 -1.5314163e-05 -232.88437 0 1893900 -232.88437 -232.88437 3.5594963e-05 1.463215e-05 1.1400185e-05 8.0752554e-05 -232.88437 0 1893995 -232.88437 -232.88437 -9.7059211e-05 -5.5123381e-05 -0.00010484242 -0.00013121183 -232.88437 0 Loop time of 14.1689 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.878688098 -232.884374425 -232.884374425 Force two-norm initial, final = 1.1612 3.87419e-07 Force max component initial, final = 1.10647 2.86993e-07 Final line search alpha, max atom move = 1 2.86993e-07 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.043 | 12.043 | 12.043 | 0.0 | 84.99 Neigh | 0.78709 | 0.78709 | 0.78709 | 0.0 | 5.56 Comm | 0.49279 | 0.49279 | 0.49279 | 0.0 | 3.48 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.0020399 | 0.0020399 | 0.0020399 | 0.0 | 0.01 Other | | 0.8438 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27586 ave 27586 max 27586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27586 Ave neighs/atom = 237.81 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 : 1893995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893995 -232.78886 -232.78886 110.1646 -98.361631 -14.148583 443.00403 -232.78886 0 1894000 -232.79167 -232.79167 -97.424978 5.2118164 -174.0014 -123.48535 -232.79167 0 1894100 -232.79311 -232.79311 -8.7261204 -10.279373 -4.2301696 -11.668818 -232.79311 0 1894200 -232.79316 -232.79316 -4.1083194 -6.2780036 -2.9642266 -3.082728 -232.79316 0 1894300 -232.79316 -232.79316 -0.57284401 -0.34442225 0.24026247 -1.6143723 -232.79316 0 1894400 -232.79316 -232.79316 -0.13771165 -0.12021507 -0.24496427 -0.04795562 -232.79316 0 1894500 -232.79316 -232.79316 0.0031678604 0.031651248 0.12079767 -0.14294533 -232.79316 0 1894600 -232.79316 -232.79316 -0.037278416 -0.038501165 -0.022762946 -0.050571136 -232.79316 0 1894700 -232.79316 -232.79316 0.00041560847 -0.0084393595 0.009380034 0.0003061509 -232.79316 0 1894800 -232.79316 -232.79316 -3.2396479e-05 7.2814305e-05 -0.00046399947 0.00029399573 -232.79316 0 1894900 -232.79316 -232.79316 -2.6609785e-05 -2.5166768e-05 -3.0578614e-05 -2.4083975e-05 -232.79316 0 1895000 -232.79316 -232.79316 -6.6612631e-09 3.8500786e-08 -5.1542323e-08 -6.9422518e-09 -232.79316 0 1895008 -232.79316 -232.79316 -2.5038486e-07 -6.5290842e-08 6.1769407e-08 -7.4763314e-07 -232.79316 0 Loop time of 14.4827 on 1 procs for 1013 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.78885743 -232.793160649 -232.793160649 Force two-norm initial, final = 1.01584 1.67043e-09 Force max component initial, final = 0.969406 1.63592e-09 Final line search alpha, max atom move = 1 1.63592e-09 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.313 | 12.313 | 12.313 | 0.0 | 85.02 Neigh | 0.78845 | 0.78845 | 0.78845 | 0.0 | 5.44 Comm | 0.4385 | 0.4385 | 0.4385 | 0.0 | 3.03 Output | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.00 Modify | 0.022578 | 0.022578 | 0.022578 | 0.0 | 0.16 Other | | 0.9202 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27574 ave 27574 max 27574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27574 Ave neighs/atom = 237.707 Neighbor list builds = 156 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895008 -232.71549 -232.71549 85.662825 -88.141398 -12.082713 357.21259 -232.71549 0 1895100 -232.71833 -232.71833 0.14786416 -0.029848333 -1.1896225 1.6630633 -232.71833 0 1895200 -232.71835 -232.71835 -0.044551334 0.084251301 -0.3708649 0.15295959 -232.71835 0 1895300 -232.71835 -232.71835 -0.15271252 -0.35090257 -0.032421065 -0.074813909 -232.71835 0 1895400 -232.71835 -232.71835 -0.40301307 -0.50655495 -0.6440321 -0.058452154 -232.71835 0 1895500 -232.71835 -232.71835 0.30987364 0.32379813 0.18546022 0.42036258 -232.71835 0 1895600 -232.71835 -232.71835 0.0017048226 -0.016624735 -0.11364519 0.1353844 -232.71835 0 1895700 -232.71835 -232.71835 -0.035988056 -0.0042688559 -0.074698886 -0.028996426 -232.71835 0 1895800 -232.71835 -232.71835 0.00061938082 0.0014976127 0.001010876 -0.00065034634 -232.71835 0 1895900 -232.71835 -232.71835 8.7939076e-05 -8.2816774e-05 4.230297e-05 0.00030433103 -232.71835 0 1895947 -232.71835 -232.71835 5.1917114e-06 1.3030968e-05 3.9384143e-06 -1.394248e-06 -232.71835 0 Loop time of 12.9312 on 1 procs for 939 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.715488891 -232.718350001 -232.718350001 Force two-norm initial, final = 0.824183 3.11906e-08 Force max component initial, final = 0.781944 2.85358e-08 Final line search alpha, max atom move = 1 2.85358e-08 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.36 | 11.36 | 11.36 | 0.0 | 87.85 Neigh | 0.39376 | 0.39376 | 0.39376 | 0.0 | 3.05 Comm | 0.35013 | 0.35013 | 0.35013 | 0.0 | 2.71 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.022263 | 0.022263 | 0.022263 | 0.0 | 0.17 Other | | 0.8048 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27658 ave 27658 max 27658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27658 Ave neighs/atom = 238.431 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 : 1895947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895947 -232.65894 -232.65894 61.90751 -79.895079 -10.932949 276.55056 -232.65894 0 1896000 -232.66059 -232.66059 -0.60151055 -0.72128778 -2.0071103 0.92386644 -232.66059 0 1896100 -232.66064 -232.66064 -1.45497 -0.29198188 -1.5037257 -2.5692024 -232.66064 0 1896200 -232.66064 -232.66064 0.47129142 0.20814483 0.30766611 0.89806333 -232.66064 0 1896300 -232.66064 -232.66064 -0.0019453409 0.4528633 -0.81913193 0.3604326 -232.66064 0 1896400 -232.66064 -232.66064 -0.083954856 -0.083341904 -0.15145517 -0.017067497 -232.66064 0 1896500 -232.66064 -232.66064 0.013579291 -0.011610999 0.0083996336 0.043949237 -232.66064 0 1896600 -232.66064 -232.66064 0.00098742421 0.00072449757 0.0012298895 0.0010078856 -232.66064 0 1896700 -232.66064 -232.66064 4.3297055e-06 4.0792863e-06 4.5103102e-06 4.3995201e-06 -232.66064 0 1896768 -232.66064 -232.66064 1.9870289e-07 2.4958021e-07 1.2001967e-07 2.265088e-07 -232.66064 0 Loop time of 11.3791 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 = -232.658936727 -232.660643211 -232.660643211 Force two-norm initial, final = 0.644608 7.84884e-10 Force max component initial, final = 0.605542 5.46648e-10 Final line search alpha, max atom move = 1 5.46648e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9258 | 9.9258 | 9.9258 | 0.0 | 87.23 Neigh | 0.347 | 0.347 | 0.347 | 0.0 | 3.05 Comm | 0.27421 | 0.27421 | 0.27421 | 0.0 | 2.41 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.02206 | 0.02206 | 0.02206 | 0.0 | 0.19 Other | | 0.8098 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27660 ave 27660 max 27660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27660 Ave neighs/atom = 238.448 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896768 -232.61947 -232.61947 42.955063 -54.674161 -7.2498053 190.78915 -232.61947 0 1896800 -232.62024 -232.62024 -3.230459 -1.745363 -2.1104605 -5.8355537 -232.62024 0 1896900 -232.62031 -232.62031 3.8034174 6.4265665 3.8307283 1.1529573 -232.62031 0 1897000 -232.62031 -232.62031 -0.085275926 -0.1859718 0.028213776 -0.09806975 -232.62031 0 1897100 -232.62031 -232.62031 -0.014240787 0.025050765 -0.059706588 -0.0080665387 -232.62031 0 1897200 -232.62031 -232.62031 -0.00067541021 -0.0010653598 -0.00035915058 -0.00060172024 -232.62031 0 1897300 -232.62031 -232.62031 1.2399821e-09 -4.0912913e-08 8.5557983e-08 -4.0925123e-08 -232.62031 0 1897400 -232.62031 -232.62031 -4.3317804e-10 -1.5939243e-09 -3.0942635e-10 6.0381648e-10 -232.62031 0 1897436 -232.62031 -232.62031 3.9400563e-09 1.7963946e-09 2.3424868e-09 7.6812876e-09 -232.62031 0 Loop time of 9.3967 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.619474513 -232.620308916 -232.620308916 Force two-norm initial, final = 0.444731 1.81253e-11 Force max component initial, final = 0.417843 1.68222e-11 Final line search alpha, max atom move = 1 1.68222e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2253 | 8.2253 | 8.2253 | 0.0 | 87.53 Neigh | 0.34309 | 0.34309 | 0.34309 | 0.0 | 3.65 Comm | 0.11902 | 0.11902 | 0.11902 | 0.0 | 1.27 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.021709 | 0.021709 | 0.021709 | 0.0 | 0.23 Other | | 0.6873 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27656 ave 27656 max 27656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27656 Ave neighs/atom = 238.414 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1897436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897436 -232.5971 -232.5971 25.803479 -29.424766 -2.5112289 109.34643 -232.5971 0 1897500 -232.59738 -232.59738 1.2777846 0.26010723 4.4452389 -0.87199221 -232.59738 0 1897600 -232.59738 -232.59738 0.21937982 0.058996325 0.15078914 0.44835398 -232.59738 0 1897700 -232.59738 -232.59738 -0.71059129 -1.3606305 -0.068283503 -0.70285983 -232.59738 0 1897800 -232.59738 -232.59738 -0.0021777395 -0.0085558315 -0.011138031 0.013160644 -232.59738 0 1897900 -232.59738 -232.59738 -1.4498596e-05 -0.00022952237 0.00014458833 4.1438246e-05 -232.59738 0 1898000 -232.59738 -232.59738 -1.2763276e-06 2.3445682e-05 -2.7596309e-05 3.2164431e-07 -232.59738 0 1898100 -232.59738 -232.59738 -2.1517113e-06 -3.3502503e-06 1.9797582e-07 -3.3028594e-06 -232.59738 0 1898187 -232.59738 -232.59738 3.0643033e-09 -4.6796434e-10 4.1424663e-10 9.2466276e-09 -232.59738 0 Loop time of 10.2515 on 1 procs for 751 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 = -232.597101923 -232.597383593 -232.597383593 Force two-norm initial, final = 0.253777 2.74926e-11 Force max component initial, final = 0.239513 2.02536e-11 Final line search alpha, max atom move = 1 2.02536e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0397 | 9.0397 | 9.0397 | 0.0 | 88.18 Neigh | 0.17006 | 0.17006 | 0.17006 | 0.0 | 1.66 Comm | 0.27641 | 0.27641 | 0.27641 | 0.0 | 2.70 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0015159 | 0.0015159 | 0.0015159 | 0.0 | 0.01 Other | | 0.7635 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27630 ave 27630 max 27630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27630 Ave neighs/atom = 238.19 Neighbor list builds = 39 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 : 1898187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898187 -232.59192 -232.59192 7.826408 -3.7242617 -0.44823224 27.651718 -232.59192 0 1898200 -232.59194 -232.59194 4.4445251 11.68354 1.9540993 -0.30406437 -232.59194 0 1898300 -232.59194 -232.59194 0.18751452 0.22138563 0.12478448 0.21637344 -232.59194 0 1898400 -232.59195 -232.59195 0.01152389 0.021767723 -0.029289986 0.042093933 -232.59195 0 1898500 -232.59195 -232.59195 0.019437128 0.036714879 0.030254968 -0.0086584645 -232.59195 0 1898600 -232.59195 -232.59195 -0.002540772 -0.020977097 0.02096368 -0.0076088987 -232.59195 0 1898700 -232.59195 -232.59195 -5.2233607e-05 -2.8219326e-05 -3.0621804e-05 -9.785969e-05 -232.59195 0 1898800 -232.59195 -232.59195 -2.3426136e-07 -9.6460539e-09 -1.7237914e-06 1.0306533e-06 -232.59195 0 1898900 -232.59195 -232.59195 -4.4788309e-09 -1.0661894e-08 -6.2800328e-09 3.505434e-09 -232.59195 0 1899000 -232.59195 -232.59195 3.8153292e-10 2.3406253e-09 -8.192438e-11 -1.1141022e-09 -232.59195 0 1899053 -232.59195 -232.59195 2.3322069e-09 4.4816089e-09 1.1123609e-10 2.4037758e-09 -232.59195 0 Loop time of 11.6205 on 1 procs for 866 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.591917553 -232.591945161 -232.591945161 Force two-norm initial, final = 0.0633465 1.19045e-11 Force max component initial, final = 0.0605737 9.81766e-12 Final line search alpha, max atom move = 1 9.81766e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.528 | 10.528 | 10.528 | 0.0 | 90.60 Neigh | 0.096278 | 0.096278 | 0.096278 | 0.0 | 0.83 Comm | 0.14158 | 0.14158 | 0.14158 | 0.0 | 1.22 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0017631 | 0.0017631 | 0.0017631 | 0.0 | 0.02 Other | | 0.8522 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27624 ave 27624 max 27624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27624 Ave neighs/atom = 238.138 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 : 1899053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899053 -232.60396 -232.60396 -13.420572 17.657979 -1.0677307 -56.851964 -232.60396 0 1899100 -232.60405 -232.60405 0.94239234 1.7101809 -0.50475429 1.6217504 -232.60405 0 1899200 -232.60405 -232.60405 -0.055760121 -0.063247371 0.12713341 -0.2311664 -232.60405 0 1899300 -232.60405 -232.60405 0.096781556 0.095325702 0.034678775 0.16034019 -232.60405 0 1899400 -232.60405 -232.60405 -0.04559394 -0.049431199 -0.082736045 -0.0046145752 -232.60405 0 1899500 -232.60405 -232.60405 -0.026617658 -0.099512925 -0.032555912 0.052215862 -232.60405 0 1899600 -232.60405 -232.60405 0.00028309386 0.0010962382 -0.00042210409 0.00017514753 -232.60405 0 1899700 -232.60405 -232.60405 3.0770986e-06 -6.0646894e-06 1.8987173e-05 -3.6911876e-06 -232.60405 0 1899800 -232.60405 -232.60405 4.4106901e-08 5.9691918e-08 3.6284283e-08 3.6344501e-08 -232.60405 0 1899846 -232.60405 -232.60405 -2.4548282e-09 -8.9334235e-09 -2.0128838e-09 3.5818228e-09 -232.60405 0 Loop time of 10.6859 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.603963089 -232.604052177 -232.604052177 Force two-norm initial, final = 0.133702 2.33344e-11 Force max component initial, final = 0.124543 1.95687e-11 Final line search alpha, max atom move = 1 1.95687e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4109 | 9.4109 | 9.4109 | 0.0 | 88.07 Neigh | 0.13818 | 0.13818 | 0.13818 | 0.0 | 1.29 Comm | 0.31787 | 0.31787 | 0.31787 | 0.0 | 2.97 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.022018 | 0.022018 | 0.022018 | 0.0 | 0.21 Other | | 0.7967 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27617 ave 27617 max 27617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27617 Ave neighs/atom = 238.078 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 : 1899846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899846 -232.63321 -232.63321 -34.263807 35.793256 0.8867007 -139.47138 -232.63321 0 1899900 -232.63366 -232.63366 -0.51123372 -0.50900068 -0.28125257 -0.74344792 -232.63366 0 1900000 -232.63367 -232.63367 -1.2023019 -1.0858942 -0.33259878 -2.1884129 -232.63367 0 1900100 -232.63367 -232.63367 0.065867998 -0.16301525 0.58797151 -0.22735226 -232.63367 0 1900200 -232.63367 -232.63367 0.028997998 0.027450523 0.02239756 0.037145912 -232.63367 0 1900300 -232.63367 -232.63367 -0.13980735 -0.058757114 -0.34786495 -0.012799988 -232.63367 0 1900400 -232.63367 -232.63367 -0.013469716 -0.061383074 -0.026768069 0.047741996 -232.63367 0 1900487 -232.63367 -232.63367 0.0082928353 0.018354838 0.014349909 -0.007826241 -232.63367 0 Loop time of 8.79313 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.633214502 -232.633672527 -232.633672527 Force two-norm initial, final = 0.322385 5.42572e-05 Force max component initial, final = 0.305519 4.02009e-05 Final line search alpha, max atom move = 1 4.02009e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7295 | 7.7295 | 7.7295 | 0.0 | 87.90 Neigh | 0.27962 | 0.27962 | 0.27962 | 0.0 | 3.18 Comm | 0.25408 | 0.25408 | 0.25408 | 0.0 | 2.89 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0013201 | 0.0013201 | 0.0013201 | 0.0 | 0.02 Other | | 0.5284 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27633 ave 27633 max 27633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27633 Ave neighs/atom = 238.216 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 : 1900487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900487 -232.67956 -232.67956 -49.321334 61.050883 5.9274521 -214.94234 -232.67956 0 1900500 -232.68046 -232.68046 6.1565355 3.3621086 6.7449385 8.3625595 -232.68046 0 1900600 -232.68066 -232.68066 6.1129584 1.7467992 9.9296638 6.6624122 -232.68066 0 1900700 -232.68066 -232.68066 -0.2608603 -0.48051684 -0.083838691 -0.21822538 -232.68066 0 1900800 -232.68066 -232.68066 -0.23555299 -0.24069193 -0.39877447 -0.067192582 -232.68066 0 1900900 -232.68066 -232.68066 0.0095492103 -0.035671669 0.082213535 -0.017894235 -232.68066 0 1901000 -232.68066 -232.68066 -0.0013971313 -0.0015850659 -0.0018402559 -0.00076607205 -232.68066 0 1901100 -232.68066 -232.68066 9.1690775e-05 4.1665307e-05 4.0351862e-05 0.00019305516 -232.68066 0 1901200 -232.68066 -232.68066 -5.7215648e-07 -1.3969081e-06 -1.4343964e-06 1.1148351e-06 -232.68066 0 1901300 -232.68066 -232.68066 -5.9066353e-10 7.0300173e-10 -1.8213311e-10 -2.2928592e-09 -232.68066 0 1901344 -232.68066 -232.68066 1.6283946e-09 5.2013248e-09 5.8599655e-09 -6.1761066e-09 -232.68066 0 Loop time of 11.8317 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.679559529 -232.680662544 -232.680662544 Force two-norm initial, final = 0.50035 2.24904e-11 Force max component initial, final = 0.470786 1.35278e-11 Final line search alpha, max atom move = 1 1.35278e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.47 | 10.47 | 10.47 | 0.0 | 88.49 Neigh | 0.42267 | 0.42267 | 0.42267 | 0.0 | 3.57 Comm | 0.26396 | 0.26396 | 0.26396 | 0.0 | 2.23 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0017815 | 0.0017815 | 0.0017815 | 0.0 | 0.02 Other | | 0.6732 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27627 ave 27627 max 27627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27627 Ave neighs/atom = 238.164 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 : 1901344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901344 -232.74298 -232.74298 -68.251229 78.801986 11.169341 -294.72501 -232.74298 0 1901400 -232.74495 -232.74495 -3.0486072 -4.2457756 -0.79181258 -4.1082335 -232.74495 0 1901500 -232.74505 -232.74505 -0.063750182 1.7236872 -2.4232951 0.50835731 -232.74505 0 1901600 -232.74505 -232.74505 -0.23455076 -0.95315382 -0.10481929 0.35432083 -232.74505 0 1901700 -232.74505 -232.74505 -0.0062416337 -0.045840226 0.079328706 -0.052213381 -232.74505 0 1901800 -232.74505 -232.74505 -0.054111153 -0.11350669 0.056420701 -0.10524746 -232.74505 0 1901900 -232.74505 -232.74505 -0.054756358 0.053020365 -0.16195484 -0.055334597 -232.74505 0 1902000 -232.74505 -232.74505 -0.008569787 -0.01832434 -0.0066591385 -0.00072588288 -232.74505 0 1902100 -232.74505 -232.74505 0.00033303585 0.00034271268 -0.000459475 0.0011158699 -232.74505 0 1902200 -232.74505 -232.74505 -6.5089824e-06 -2.2753329e-06 -3.2828376e-06 -1.3968777e-05 -232.74505 0 1902300 -232.74505 -232.74505 2.6653176e-07 3.0233321e-07 -1.2789306e-06 1.7761927e-06 -232.74505 0 1902400 -232.74505 -232.74505 -1.8718841e-09 8.0163402e-09 -1.0890509e-08 -2.7414833e-09 -232.74505 0 1902500 -232.74505 -232.74505 -4.9289495e-09 -5.3670273e-09 -3.4619309e-09 -5.9578904e-09 -232.74505 0 1902512 -232.74505 -232.74505 -1.1796247e-09 -9.0526789e-10 -2.4308777e-09 -2.0272848e-10 -232.74505 0 Loop time of 16.1619 on 1 procs for 1168 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.742981718 -232.745049168 -232.745049168 Force two-norm initial, final = 0.682907 8.95877e-12 Force max component initial, final = 0.645421 5.32235e-12 Final line search alpha, max atom move = 1 5.32235e-12 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.001 | 14.001 | 14.001 | 0.0 | 86.63 Neigh | 0.58036 | 0.58036 | 0.58036 | 0.0 | 3.59 Comm | 0.47511 | 0.47511 | 0.47511 | 0.0 | 2.94 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.0023782 | 0.0023782 | 0.0023782 | 0.0 | 0.01 Other | | 1.102 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27654 ave 27654 max 27654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27654 Ave neighs/atom = 238.397 Neighbor list builds = 103 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902512 -232.82308 -232.82308 -89.41391 85.685727 11.247713 -365.17517 -232.82308 0 1902600 -232.82628 -232.82628 1.6455501 1.0350144 2.9353543 0.96628159 -232.82628 0 1902700 -232.8263 -232.8263 0.059742757 0.036221737 0.12172621 0.021280328 -232.8263 0 1902800 -232.8263 -232.8263 -0.049023869 -0.15017049 -0.026596107 0.02969499 -232.8263 0 1902864 -232.8263 -232.8263 -0.00030726474 0.0015688413 0.00060886249 -0.003099498 -232.8263 0 Loop time of 5.15432 on 1 procs for 352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.823079212 -232.826301942 -232.826301942 Force two-norm initial, final = 0.839855 1.34974e-05 Force max component initial, final = 0.799505 6.78629e-06 Final line search alpha, max atom move = 1 6.78629e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2125 | 4.2125 | 4.2125 | 0.0 | 81.73 Neigh | 0.54187 | 0.54187 | 0.54187 | 0.0 | 10.51 Comm | 0.12315 | 0.12315 | 0.12315 | 0.0 | 2.39 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.01 Other | | 0.2759 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27542 ave 27542 max 27542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27542 Ave neighs/atom = 237.431 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 : 1902864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902864 -232.91912 -232.91912 -99.764764 101.60317 20.787503 -421.68496 -232.91912 0 1902900 -232.92324 -232.92324 2.3677621 -1.0493681 -4.8903711 13.043025 -232.92324 0 1903000 -232.9236 -232.9236 -4.6634126 -6.4605783 -7.2050976 -0.32456207 -232.9236 0 1903100 -232.92361 -232.92361 0.10058718 0.10938358 -0.21165795 0.40403589 -232.92361 0 1903200 -232.92361 -232.92361 0.047037932 0.12291897 -0.057511825 0.075706656 -232.92361 0 1903300 -232.92361 -232.92361 0.0010043963 -0.008048694 0.011651457 -0.0005895741 -232.92361 0 1903400 -232.92361 -232.92361 -0.015049337 -0.024518256 -0.032467819 0.011838064 -232.92361 0 1903500 -232.92361 -232.92361 -0.0079160539 -0.0036169843 -0.0070643217 -0.013066856 -232.92361 0 1903600 -232.92361 -232.92361 -0.0002375576 0.0012294801 -0.006238113 0.0042959601 -232.92361 0 1903700 -232.92361 -232.92361 -1.3399331e-06 2.0214099e-05 -1.8869968e-05 -5.3639301e-06 -232.92361 0 Loop time of 11.7944 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.919123561 -232.923608997 -232.923608997 Force two-norm initial, final = 0.972278 6.18447e-08 Force max component initial, final = 0.922944 4.42211e-08 Final line search alpha, max atom move = 1 4.42211e-08 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9484 | 9.9484 | 9.9484 | 0.0 | 84.35 Neigh | 0.57992 | 0.57992 | 0.57992 | 0.0 | 4.92 Comm | 0.46982 | 0.46982 | 0.46982 | 0.0 | 3.98 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0017214 | 0.0017214 | 0.0017214 | 0.0 | 0.01 Other | | 0.7942 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27547 ave 27547 max 27547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27547 Ave neighs/atom = 237.474 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903700 -233.0298 -233.0298 -112.48716 105.60573 27.585848 -470.65306 -233.0298 0 1903800 -233.03549 -233.03549 -8.5276899 -6.6534776 -4.332319 -14.597273 -233.03549 0 1903900 -233.03553 -233.03553 -0.68270245 -0.41277034 0.39014896 -2.025486 -233.03553 0 1904000 -233.03553 -233.03553 0.22116847 0.24387044 0.50174949 -0.082114533 -233.03553 0 1904100 -233.03553 -233.03553 -0.0048851851 0.0051939509 -0.010028471 -0.0098210352 -233.03553 0 1904200 -233.03553 -233.03553 6.9132848e-05 -0.00034001058 0.00015716324 0.00039024587 -233.03553 0 1904220 -233.03553 -233.03553 1.4068681e-05 -1.4245108e-05 -0.00015675159 0.00021320274 -233.03553 0 Loop time of 7.59425 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 = -233.029802774 -233.035526936 -233.035526936 Force two-norm initial, final = 1.08236 1.19461e-06 Force max component initial, final = 1.02976 4.66519e-07 Final line search alpha, max atom move = 1 4.66519e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0822 | 6.0822 | 6.0822 | 0.0 | 80.09 Neigh | 0.71829 | 0.71829 | 0.71829 | 0.0 | 9.46 Comm | 0.18748 | 0.18748 | 0.18748 | 0.0 | 2.47 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.01 Other | | 0.6051 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27567 ave 27567 max 27567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27567 Ave neighs/atom = 237.647 Neighbor list builds = 116 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 : 1904220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904220 -233.15263 -233.15263 -128.98183 99.232319 30.862625 -517.04043 -233.15263 0 1904300 -233.15952 -233.15952 -2.0578534 1.2748985 2.4771967 -9.9256553 -233.15952 0 1904400 -233.15961 -233.15961 0.1589533 1.7417176 0.25506916 -1.5199269 -233.15961 0 1904500 -233.15961 -233.15961 0.021261938 0.053145687 -0.046599911 0.057240037 -233.15961 0 1904600 -233.15961 -233.15961 0.0019402557 -0.0012692962 0.007940382 -0.0008503186 -233.15961 0 1904700 -233.15961 -233.15961 0.00015764578 -0.0001019698 8.7746368e-05 0.00048716078 -233.15961 0 1904800 -233.15961 -233.15961 9.1402136e-06 1.7716711e-05 1.7527293e-06 7.9512004e-06 -233.15961 0 1904900 -233.15961 -233.15961 6.0323531e-08 1.0474535e-07 1.7020456e-07 -9.3979312e-08 -233.15961 0 1905000 -233.15961 -233.15961 9.5594403e-09 2.3382807e-08 1.3474118e-08 -8.1786039e-09 -233.15961 0 1905100 -233.15961 -233.15961 -4.0819876e-09 3.3381068e-09 -2.4587565e-08 9.0034953e-09 -233.15961 0 1905200 -233.15961 -233.15961 -1.6311369e-09 1.6845305e-10 -3.2286922e-09 -1.8331715e-09 -233.15961 0 1905300 -233.15961 -233.15961 3.9238202e-09 2.8553623e-09 2.3555924e-09 6.560506e-09 -233.15961 0 1905311 -233.15961 -233.15961 -2.5293777e-10 -4.556137e-10 -4.407484e-10 1.3754878e-10 -233.15961 0 Loop time of 15.0906 on 1 procs for 1091 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.152630681 -233.159607947 -233.159607947 Force two-norm initial, final = 1.18136 1.68419e-12 Force max component initial, final = 1.13083 9.95885e-13 Final line search alpha, max atom move = 1 9.95885e-13 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.033 | 13.033 | 13.033 | 0.0 | 86.36 Neigh | 0.44709 | 0.44709 | 0.44709 | 0.0 | 2.96 Comm | 0.44982 | 0.44982 | 0.44982 | 0.0 | 2.98 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.038819 | 0.038819 | 0.038819 | 0.0 | 0.26 Other | | 1.122 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27581 ave 27581 max 27581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27581 Ave neighs/atom = 237.767 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 : 1905311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905311 -233.28435 -233.28435 -128.69818 97.720119 46.472981 -530.28765 -233.28435 0 1905400 -233.29202 -233.29202 11.629006 -30.015984 26.601212 38.301791 -233.29202 0 1905500 -233.2921 -233.2921 -1.5468126 -1.6796984 0.83957844 -3.8003179 -233.2921 0 1905600 -233.2921 -233.2921 0.16795804 0.20915052 -0.1522706 0.44699421 -233.2921 0 1905700 -233.2921 -233.2921 -0.024361679 0.0052247368 -0.022464563 -0.055845211 -233.2921 0 1905800 -233.2921 -233.2921 0.0069377165 0.010578024 -0.0051078662 0.015342991 -233.2921 0 1905900 -233.2921 -233.2921 0.02111038 0.030628999 0.035970151 -0.0032680116 -233.2921 0 1906000 -233.2921 -233.2921 -0.0017953743 0.0044045193 -0.0017504114 -0.0080402306 -233.2921 0 1906100 -233.2921 -233.2921 4.5487985e-06 -0.00013700643 0.00015206381 -1.4109894e-06 -233.2921 0 1906188 -233.2921 -233.2921 -2.4918087e-08 -9.4140005e-09 1.8866146e-08 -8.4206406e-08 -233.2921 0 Loop time of 12.5231 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.28434902 -233.29210441 -233.29210441 Force two-norm initial, final = 1.21337 2.64516e-10 Force max component initial, final = 1.15932 1.84121e-10 Final line search alpha, max atom move = 1 1.84121e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.633 | 10.633 | 10.633 | 0.0 | 84.91 Neigh | 0.66261 | 0.66261 | 0.66261 | 0.0 | 5.29 Comm | 0.44168 | 0.44168 | 0.44168 | 0.0 | 3.53 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0018082 | 0.0018082 | 0.0018082 | 0.0 | 0.01 Other | | 0.7837 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27605 ave 27605 max 27605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27605 Ave neighs/atom = 237.974 Neighbor list builds = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1906188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906188 -233.41987 -233.41987 -129.36839 81.086168 62.574667 -531.76602 -233.41987 0 1906200 -233.42616 -233.42616 -18.680276 39.47434 8.8698045 -104.38497 -233.42616 0 1906300 -233.42776 -233.42776 8.1982488 0.19472601 19.730132 4.6698881 -233.42776 0 1906400 -233.42781 -233.42781 -0.21677891 -0.70639694 0.26011714 -0.20405693 -233.42781 0 1906500 -233.42781 -233.42781 -0.24550904 -0.013942077 -0.66967461 -0.052910441 -233.42781 0 1906600 -233.42781 -233.42781 0.0064110251 0.0089906309 0.017644582 -0.007402137 -233.42781 0 1906700 -233.42781 -233.42781 0.0045256581 0.0056385247 0.0029619914 0.0049764581 -233.42781 0 1906800 -233.42781 -233.42781 -0.0019681181 -0.0042242074 -0.0097737915 0.0080936447 -233.42781 0 1906900 -233.42781 -233.42781 -0.00024856889 0.0065100576 -0.0062871592 -0.00096860508 -233.42781 0 1907000 -233.42781 -233.42781 -9.0846089e-06 1.4025536e-05 -1.1878108e-05 -2.9401255e-05 -233.42781 0 1907100 -233.42781 -233.42781 -3.2962597e-08 -2.0922881e-08 6.6519921e-09 -8.4616901e-08 -233.42781 0 1907179 -233.42781 -233.42781 1.233029e-09 1.0681742e-09 6.5914836e-10 1.9717643e-09 -233.42781 0 Loop time of 13.9841 on 1 procs for 991 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.419865955 -233.427814715 -233.427814715 Force two-norm initial, final = 1.21449 5.93919e-12 Force max component initial, final = 1.16207 4.30969e-12 Final line search alpha, max atom move = 1 4.30969e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.748 | 11.748 | 11.748 | 0.0 | 84.01 Neigh | 0.78797 | 0.78797 | 0.78797 | 0.0 | 5.63 Comm | 0.41125 | 0.41125 | 0.41125 | 0.0 | 2.94 Output | 0.0208 | 0.0208 | 0.0208 | 0.0 | 0.15 Modify | 0.0020394 | 0.0020394 | 0.0020394 | 0.0 | 0.01 Other | | 1.014 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27605 ave 27605 max 27605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27605 Ave neighs/atom = 237.974 Neighbor list builds = 144 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 : 1907179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907179 -233.5525 -233.5525 -127.14403 50.550131 81.406681 -513.38892 -233.5525 0 1907200 -233.55846 -233.55846 -55.335436 -75.942211 -81.546585 -8.5175115 -233.55846 0 1907300 -233.55983 -233.55983 2.583645 2.2547059 2.4779314 3.0182978 -233.55983 0 1907400 -233.56 -233.56 0.35822471 0.23978719 0.011800123 0.82308682 -233.56 0 1907500 -233.56001 -233.56001 0.16726161 -0.063763934 0.7942298 -0.22868103 -233.56001 0 1907600 -233.56001 -233.56001 -0.64769853 -0.86368379 -0.92680301 -0.15260879 -233.56001 0 1907700 -233.56001 -233.56001 -0.00027679189 -0.00016604952 -0.00043265209 -0.00023167406 -233.56001 0 1907800 -233.56001 -233.56001 -4.8316196e-05 -7.5770901e-05 1.8519501e-05 -8.7697188e-05 -233.56001 0 1907900 -233.56001 -233.56001 -2.4104993e-07 9.7532815e-06 -9.6713243e-06 -8.0510701e-07 -233.56001 0 1908000 -233.56001 -233.56001 1.6244262e-09 -1.3731153e-08 5.3241651e-09 1.3280267e-08 -233.56001 0 1908076 -233.56001 -233.56001 6.7265231e-11 5.5058649e-10 -1.3138099e-09 9.6501911e-10 -233.56001 0 Loop time of 13.2358 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 = -233.552500247 -233.560008706 -233.560008706 Force two-norm initial, final = 1.17108 3.96044e-12 Force max component initial, final = 1.12147 2.86878e-12 Final line search alpha, max atom move = 1 2.86878e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.894 | 10.894 | 10.894 | 0.0 | 82.31 Neigh | 1.161 | 1.161 | 1.161 | 0.0 | 8.77 Comm | 0.37537 | 0.37537 | 0.37537 | 0.0 | 2.84 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0018177 | 0.0018177 | 0.0018177 | 0.0 | 0.01 Other | | 0.803 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27598 ave 27598 max 27598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27598 Ave neighs/atom = 237.914 Neighbor list builds = 232 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1908076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908076 -233.67446 -233.67446 -114.34338 12.776632 105.07275 -460.87953 -233.67446 0 1908100 -233.68006 -233.68006 -27.109982 -17.646415 3.0497957 -66.733328 -233.68006 0 1908200 -233.68067 -233.68067 1.2373251 0.75481779 1.7879844 1.1691732 -233.68067 0 1908300 -233.68067 -233.68067 -0.95326168 -0.77844989 -0.63402466 -1.4473105 -233.68067 0 1908400 -233.68067 -233.68067 0.56604134 0.62393038 0.94655148 0.12764216 -233.68067 0 1908500 -233.68067 -233.68067 0.1133694 0.15384041 0.09193362 0.094334161 -233.68067 0 1908600 -233.68067 -233.68067 -0.040385101 -0.081368267 -0.071741903 0.031954868 -233.68067 0 1908683 -233.68067 -233.68067 0.0008752056 -0.0026179566 -0.0014215596 0.006665133 -233.68067 0 Loop time of 8.52858 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.674460094 -233.680673708 -233.680673708 Force two-norm initial, final = 1.06027 1.63167e-05 Force max component initial, final = 1.00639 1.45573e-05 Final line search alpha, max atom move = 1 1.45573e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3568 | 7.3568 | 7.3568 | 0.0 | 86.26 Neigh | 0.33724 | 0.33724 | 0.33724 | 0.0 | 3.95 Comm | 0.38169 | 0.38169 | 0.38169 | 0.0 | 4.48 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0012097 | 0.0012097 | 0.0012097 | 0.0 | 0.01 Other | | 0.4514 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27620 ave 27620 max 27620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27620 Ave neighs/atom = 238.103 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 : 1908683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908683 -233.77724 -233.77724 -94.255698 -32.958152 130.64872 -380.45766 -233.77724 0 1908700 -233.78076 -233.78076 25.079253 102.47753 -65.868648 38.628877 -233.78076 0 1908800 -233.78145 -233.78145 25.245418 10.688663 21.432236 43.615357 -233.78145 0 1908900 -233.7816 -233.7816 -0.245279 0.67184677 -0.86960781 -0.53807594 -233.7816 0 1909000 -233.7816 -233.7816 0.88836738 0.79263304 1.3858863 0.4865828 -233.7816 0 1909100 -233.7816 -233.7816 -0.048578314 0.026598378 0.075599661 -0.24793298 -233.7816 0 1909200 -233.7816 -233.7816 0.15754684 0.13549642 0.23393476 0.10320933 -233.7816 0 1909300 -233.7816 -233.7816 -0.057333287 -0.10115687 0.03082802 -0.10167101 -233.7816 0 1909400 -233.7816 -233.7816 -0.0089341122 -0.0073602918 -0.015087997 -0.0043540472 -233.7816 0 1909485 -233.7816 -233.7816 0.0075245367 -0.0046760786 0.021996884 0.0052528049 -233.7816 0 Loop time of 11.6291 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.777242407 -233.781602655 -233.781602655 Force two-norm initial, final = 0.903797 5.04718e-05 Force max component initial, final = 0.830517 4.79973e-05 Final line search alpha, max atom move = 1 4.79973e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6948 | 9.6948 | 9.6948 | 0.0 | 83.37 Neigh | 0.98638 | 0.98638 | 0.98638 | 0.0 | 8.48 Comm | 0.24811 | 0.24811 | 0.24811 | 0.0 | 2.13 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.042339 | 0.042339 | 0.042339 | 0.0 | 0.36 Other | | 0.6571 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27623 ave 27623 max 27623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27623 Ave neighs/atom = 238.129 Neighbor list builds = 175 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 : 1909485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909485 -233.85355 -233.85355 -72.320912 -87.563063 150.41161 -279.81128 -233.85355 0 1909500 -233.85553 -233.85553 -23.639505 53.406223 -106.61197 -17.712768 -233.85553 0 1909600 -233.85596 -233.85596 0.14434707 0.90595071 0.7347733 -1.2076828 -233.85596 0 1909700 -233.85597 -233.85597 0.33629539 0.54775699 0.065337766 0.3957914 -233.85597 0 1909800 -233.85597 -233.85597 0.14071921 0.27360307 -0.14260698 0.29116154 -233.85597 0 1909900 -233.85597 -233.85597 -0.060953112 -0.062843146 -0.022059781 -0.09795641 -233.85597 0 1910000 -233.85597 -233.85597 -0.027417056 -0.049287104 -0.01402874 -0.018935323 -233.85597 0 1910100 -233.85597 -233.85597 -0.02772487 -0.078232173 -0.0048902478 -5.2187954e-05 -233.85597 0 1910200 -233.85597 -233.85597 -0.054830043 -0.058284808 -0.064376991 -0.041828328 -233.85597 0 1910300 -233.85597 -233.85597 -0.00069084085 4.3900127e-05 -0.00073652485 -0.0013798978 -233.85597 0 1910400 -233.85597 -233.85597 2.4276674e-05 2.2940744e-05 2.1150775e-05 2.8738503e-05 -233.85597 0 1910476 -233.85597 -233.85597 1.9045012e-07 1.6995035e-07 1.907945e-07 2.1060552e-07 -233.85597 0 Loop time of 13.6626 on 1 procs for 991 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.853552 -233.855966063 -233.855966063 Force two-norm initial, final = 0.73455 7.32476e-10 Force max component initial, final = 0.610658 4.59693e-10 Final line search alpha, max atom move = 1 4.59693e-10 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.021 | 12.021 | 12.021 | 0.0 | 87.99 Neigh | 0.56491 | 0.56491 | 0.56491 | 0.0 | 4.13 Comm | 0.45629 | 0.45629 | 0.45629 | 0.0 | 3.34 Output | 0.020757 | 0.020757 | 0.020757 | 0.0 | 0.15 Modify | 0.022383 | 0.022383 | 0.022383 | 0.0 | 0.16 Other | | 0.5769 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27623 ave 27623 max 27623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27623 Ave neighs/atom = 238.129 Neighbor list builds = 92 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 : 1910476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910476 -233.89896 -233.89896 -44.832657 -137.24292 169.11371 -166.36876 -233.89896 0 1910500 -233.89978 -233.89978 -5.3938979 14.415695 -15.035212 -15.562177 -233.89978 0 1910600 -233.8999 -233.8999 -3.2303765 -4.4321797 -3.0365493 -2.2224006 -233.8999 0 1910700 -233.89991 -233.89991 0.32835863 0.51206126 0.66424433 -0.1912297 -233.89991 0 1910800 -233.89991 -233.89991 0.35033353 0.44950831 0.80744075 -0.20594848 -233.89991 0 1910900 -233.89991 -233.89991 0.13497301 0.066803918 0.26085763 0.077257491 -233.89991 0 1911000 -233.89991 -233.89991 0.020918115 0.021628132 0.026112933 0.015013278 -233.89991 0 1911095 -233.89991 -233.89991 -0.0034375971 -0.0048035902 -0.00089592841 -0.0046132726 -233.89991 0 Loop time of 8.84571 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.898964752 -233.899907618 -233.899907618 Force two-norm initial, final = 0.604779 1.65835e-05 Force max component initial, final = 0.369006 1.04826e-05 Final line search alpha, max atom move = 1 1.04826e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4942 | 7.4942 | 7.4942 | 0.0 | 84.72 Neigh | 0.57837 | 0.57837 | 0.57837 | 0.0 | 6.54 Comm | 0.25735 | 0.25735 | 0.25735 | 0.0 | 2.91 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.01 Other | | 0.5144 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27644 ave 27644 max 27644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27644 Ave neighs/atom = 238.31 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1911095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911095 -233.91345 -233.91345 -13.625156 -172.00838 182.33063 -51.197722 -233.91345 0 1911100 -233.9136 -233.9136 -48.205515 -93.074133 -59.395963 7.8535515 -233.9136 0 1911200 -233.91368 -233.91368 -0.064423394 -0.00039756081 -0.056308132 -0.13656449 -233.91368 0 1911300 -233.91368 -233.91368 -0.13502763 -0.42144194 -0.51258271 0.52894176 -233.91368 0 1911400 -233.91368 -233.91368 -0.070838417 -0.079968344 -0.06259483 -0.069952076 -233.91368 0 1911500 -233.91368 -233.91368 0.15595243 0.22540947 0.20934189 0.033105936 -233.91368 0 1911518 -233.91368 -233.91368 0.012275303 0.014524465 0.012688733 0.0096127109 -233.91368 0 Loop time of 5.72642 on 1 procs for 423 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.91344786 -233.913676447 -233.913676447 Force two-norm initial, final = 0.559097 6.73746e-05 Force max component initial, final = 0.397802 3.16975e-05 Final line search alpha, max atom move = 1 3.16975e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0823 | 5.0823 | 5.0823 | 0.0 | 88.75 Neigh | 0.12007 | 0.12007 | 0.12007 | 0.0 | 2.10 Comm | 0.081494 | 0.081494 | 0.081494 | 0.0 | 1.42 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.02126 | 0.02126 | 0.02126 | 0.0 | 0.37 Other | | 0.4211 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27636 ave 27636 max 27636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27636 Ave neighs/atom = 238.241 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 : 1911518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911518 -233.90136 -233.90136 12.269059 -196.37464 186.34445 46.837371 -233.90136 0 1911600 -233.90159 -233.90159 0.44347158 0.484634 0.30300962 0.54277111 -233.90159 0 1911700 -233.90159 -233.90159 0.12710224 0.39425554 0.024675435 -0.03762425 -233.90159 0 1911800 -233.90159 -233.90159 -0.049043449 -0.0041852313 -0.12086228 -0.022082841 -233.90159 0 1911900 -233.90159 -233.90159 -0.00081161402 0.019195402 -0.0081776714 -0.013452573 -233.90159 0 1912000 -233.90159 -233.90159 -0.00032250819 0.0004188583 -0.0002617907 -0.0011245922 -233.90159 0 1912100 -233.90159 -233.90159 -5.1585234e-06 -6.5912373e-05 -4.4841934e-05 9.5278736e-05 -233.90159 0 1912200 -233.90159 -233.90159 3.3970499e-09 1.0144014e-07 -7.7984754e-08 -1.326424e-08 -233.90159 0 1912300 -233.90159 -233.90159 1.0941002e-08 3.8189459e-09 1.4833889e-08 1.4170172e-08 -233.90159 0 1912320 -233.90159 -233.90159 4.2935983e-08 8.3244141e-08 -8.1754823e-09 5.373929e-08 -233.90159 0 Loop time of 10.8171 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 = -233.901364761 -233.901588217 -233.901588217 Force two-norm initial, final = 0.600072 2.19048e-10 Force max component initial, final = 0.428429 1.81682e-10 Final line search alpha, max atom move = 1 1.81682e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6297 | 9.6297 | 9.6297 | 0.0 | 89.02 Neigh | 0.19861 | 0.19861 | 0.19861 | 0.0 | 1.84 Comm | 0.38378 | 0.38378 | 0.38378 | 0.0 | 3.55 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.0016332 | 0.0016332 | 0.0016332 | 0.0 | 0.02 Other | | 0.6031 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27635 ave 27635 max 27635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27635 Ave neighs/atom = 238.233 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 : 1912320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912320 -233.91644 -233.91644 -14.820014 -0.33806103 12.359228 -56.48121 -233.91644 0 1912400 -233.91653 -233.91653 -2.3110738 -7.2001756 -1.7871785 2.0541327 -233.91653 0 1912500 -233.91653 -233.91653 -0.056192829 -0.042553215 -0.087293274 -0.038731998 -233.91653 0 1912600 -233.91653 -233.91653 -0.021037637 -0.035484742 -0.0096185337 -0.018009636 -233.91653 0 1912652 -233.91653 -233.91653 -0.00056903581 -0.00082829546 -0.00076997324 -0.00010883872 -233.91653 0 Loop time of 4.74365 on 1 procs for 332 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 = -233.916436766 -233.916533031 -233.916533031 Force two-norm initial, final = 0.129762 3.8561e-06 Force max component initial, final = 0.123228 1.80707e-06 Final line search alpha, max atom move = 1 1.80707e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0406 | 4.0406 | 4.0406 | 0.0 | 85.18 Neigh | 0.38044 | 0.38044 | 0.38044 | 0.0 | 8.02 Comm | 0.13604 | 0.13604 | 0.13604 | 0.0 | 2.87 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.01 Other | | 0.1858 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27660 ave 27660 max 27660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27660 Ave neighs/atom = 238.448 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 : 1912652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912652 -233.88736 -233.88736 29.389197 -207.02623 185.3061 109.88772 -233.88736 0 1912700 -233.88785 -233.88785 3.7106452 1.284345 5.1346733 4.7129174 -233.88785 0 1912800 -233.88786 -233.88786 -0.63275903 -0.93488294 -0.74822923 -0.21516493 -233.88786 0 1912900 -233.88786 -233.88786 -0.97756839 -1.0384042 -1.107391 -0.78690999 -233.88786 0 1913000 -233.88786 -233.88786 -0.30591551 -0.65167612 -0.45218575 0.18611535 -233.88786 0 1913100 -233.88786 -233.88786 -0.0062025346 0.0014568539 -0.0029334308 -0.017131027 -233.88786 0 1913166 -233.88786 -233.88786 -0.0013985916 -0.00095169539 -0.0013437152 -0.0019003642 -233.88786 0 Loop time of 7.03857 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.887360851 -233.887861532 -233.887861532 Force two-norm initial, final = 0.654598 9.12087e-06 Force max component initial, final = 0.451665 4.14574e-06 Final line search alpha, max atom move = 1 4.14574e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0971 | 6.0971 | 6.0971 | 0.0 | 86.62 Neigh | 0.23186 | 0.23186 | 0.23186 | 0.0 | 3.29 Comm | 0.24586 | 0.24586 | 0.24586 | 0.0 | 3.49 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.01 Other | | 0.4625 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27702 ave 27702 max 27702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27702 Ave neighs/atom = 238.81 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1913166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913166 -233.84692 -233.84692 38.903894 -205.84348 169.84886 152.7063 -233.84692 0 1913200 -233.84767 -233.84767 -20.742319 -26.354494 -14.926268 -20.946196 -233.84767 0 1913300 -233.84772 -233.84772 0.12073259 0.95636692 -0.8796997 0.28553054 -233.84772 0 1913400 -233.84772 -233.84772 -0.39819674 0.31386787 -0.5118907 -0.99656739 -233.84772 0 1913500 -233.84772 -233.84772 0.15486399 -0.35670785 0.86387753 -0.042577714 -233.84772 0 1913600 -233.84772 -233.84772 0.01027826 0.012762556 0.0071091287 0.010963094 -233.84772 0 1913700 -233.84772 -233.84772 0.00038531804 2.9037825e-05 0.00045458199 0.00067233429 -233.84772 0 1913800 -233.84772 -233.84772 0.00011468252 0.00054417779 -0.00027723169 7.710146e-05 -233.84772 0 1913900 -233.84772 -233.84772 -8.5045291e-06 -5.2908079e-06 -1.2232173e-05 -7.9906064e-06 -233.84772 0 1914000 -233.84772 -233.84772 -2.0335677e-08 -3.2813076e-08 -2.0773444e-08 -7.4205113e-09 -233.84772 0 1914100 -233.84772 -233.84772 -4.2903256e-10 1.0844253e-10 -7.7932666e-10 -6.1621354e-10 -233.84772 0 1914122 -233.84772 -233.84772 5.2847173e-10 1.6221452e-09 1.0911686e-09 -1.1278985e-09 -233.84772 0 Loop time of 12.8977 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 = -233.846924995 -233.847721898 -233.847721898 Force two-norm initial, final = 0.675925 5.28632e-12 Force max component initial, final = 0.449115 3.5408e-12 Final line search alpha, max atom move = 1 3.5408e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.319 | 11.319 | 11.319 | 0.0 | 87.76 Neigh | 0.27311 | 0.27311 | 0.27311 | 0.0 | 2.12 Comm | 0.33445 | 0.33445 | 0.33445 | 0.0 | 2.59 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0019524 | 0.0019524 | 0.0019524 | 0.0 | 0.02 Other | | 0.9691 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27814 ave 27814 max 27814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27814 Ave neighs/atom = 239.776 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914122 -233.80296 -233.80296 42.981469 -188.88284 149.49994 168.3273 -233.80296 0 1914200 -233.80386 -233.80386 -3.0785365 -4.6656594 -0.70048492 -3.8694652 -233.80386 0 1914300 -233.80386 -233.80386 -0.043664604 -0.75574252 -0.12386076 0.74860947 -233.80386 0 1914400 -233.80386 -233.80386 0.15990052 0.13538651 0.17010568 0.17420937 -233.80386 0 1914500 -233.80386 -233.80386 -0.011227091 0.083910623 0.065800853 -0.18339275 -233.80386 0 1914600 -233.80386 -233.80386 -0.00083839232 4.8210406e-05 0.00030392607 -0.0028673134 -233.80386 0 1914700 -233.80386 -233.80386 -1.0915527e-07 -3.0684208e-06 3.3814975e-06 -6.4054255e-07 -233.80386 0 1914800 -233.80386 -233.80386 2.6041763e-08 4.7083797e-08 1.1934639e-07 -8.8304903e-08 -233.80386 0 1914883 -233.80386 -233.80386 -1.1275007e-10 4.8227578e-11 2.0443312e-10 -5.9091091e-10 -233.80386 0 Loop time of 10.4394 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.802961164 -233.803864848 -233.803864848 Force two-norm initial, final = 0.647607 2.05562e-12 Force max component initial, final = 0.412147 1.28927e-12 Final line search alpha, max atom move = 1 1.28927e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2307 | 9.2307 | 9.2307 | 0.0 | 88.42 Neigh | 0.29102 | 0.29102 | 0.29102 | 0.0 | 2.79 Comm | 0.064736 | 0.064736 | 0.064736 | 0.0 | 0.62 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0014966 | 0.0014966 | 0.0014966 | 0.0 | 0.01 Other | | 0.8512 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27818 ave 27818 max 27818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27818 Ave neighs/atom = 239.81 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914883 -233.76185 -233.76185 38.661597 -159.74004 122.13669 153.58814 -233.76185 0 1914900 -233.76249 -233.76249 -5.2874335 9.4894088 -31.504315 6.152606 -233.76249 0 1915000 -233.76261 -233.76261 2.8679342 2.8815356 2.6349137 3.0873533 -233.76261 0 1915100 -233.76261 -233.76261 0.22545148 0.22249337 -0.014422507 0.46828356 -233.76261 0 1915200 -233.76262 -233.76262 0.0029114599 -0.089762416 0.10319083 -0.0046940315 -233.76262 0 1915300 -233.76262 -233.76262 0.0014113716 -0.00011584152 -0.0013730891 0.0057230453 -233.76262 0 1915400 -233.76262 -233.76262 -4.6006484e-05 0.00024567768 -0.0010023358 0.00061863866 -233.76262 0 1915500 -233.76262 -233.76262 -1.7741668e-06 -3.1310217e-06 -1.9038806e-06 -2.8759822e-07 -233.76262 0 1915600 -233.76262 -233.76262 4.6844818e-08 1.4095694e-07 -4.4969357e-08 4.4546874e-08 -233.76262 0 1915700 -233.76262 -233.76262 2.9015518e-09 -5.1024495e-09 2.0100553e-08 -6.2934485e-09 -233.76262 0 1915724 -233.76262 -233.76262 1.7309107e-09 3.5427048e-09 2.3086925e-09 -6.5866517e-10 -233.76262 0 Loop time of 11.5219 on 1 procs for 841 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.761852614 -233.76261513 -233.76261513 Force two-norm initial, final = 0.558712 1.02219e-11 Force max component initial, final = 0.348593 7.73374e-12 Final line search alpha, max atom move = 1 7.73374e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9779 | 9.9779 | 9.9779 | 0.0 | 86.60 Neigh | 0.35324 | 0.35324 | 0.35324 | 0.0 | 3.07 Comm | 0.33414 | 0.33414 | 0.33414 | 0.0 | 2.90 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.022117 | 0.022117 | 0.022117 | 0.0 | 0.19 Other | | 0.8341 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27850 ave 27850 max 27850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27850 Ave neighs/atom = 240.086 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 : 1915724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915724 -233.72819 -233.72819 35.410553 -116.72859 90.422541 132.5377 -233.72819 0 1915800 -233.7287 -233.7287 -1.5510407 13.469777 -14.863415 -3.2594834 -233.7287 0 1915900 -233.72871 -233.72871 -0.056038829 -0.037773936 0.14017341 -0.27051596 -233.72871 0 1916000 -233.72871 -233.72871 -0.112325 0.10802992 0.096248732 -0.54125364 -233.72871 0 1916100 -233.72871 -233.72871 0.00056250932 -0.0023617891 -0.0026344042 0.0066837212 -233.72871 0 1916200 -233.72871 -233.72871 -0.00010792756 -0.00021665789 -3.7054293e-05 -7.0070488e-05 -233.72871 0 1916300 -233.72871 -233.72871 8.5049994e-07 -4.1801446e-07 1.5886437e-06 1.3808706e-06 -233.72871 0 1916400 -233.72871 -233.72871 -1.1711193e-08 -1.102521e-08 -5.9549784e-09 -1.8153391e-08 -233.72871 0 1916500 -233.72871 -233.72871 -3.6816956e-09 -4.6588634e-09 -5.114409e-09 -1.2718144e-09 -233.72871 0 1916510 -233.72871 -233.72871 -4.3148898e-09 -5.1173961e-09 -3.9787397e-09 -3.8485336e-09 -233.72871 0 Loop time of 10.6108 on 1 procs for 786 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 = -233.728188988 -233.728711413 -233.728711413 Force two-norm initial, final = 0.438762 1.77807e-11 Force max component initial, final = 0.289259 1.11715e-11 Final line search alpha, max atom move = 1 1.11715e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4421 | 9.4421 | 9.4421 | 0.0 | 88.99 Neigh | 0.20463 | 0.20463 | 0.20463 | 0.0 | 1.93 Comm | 0.27194 | 0.27194 | 0.27194 | 0.0 | 2.56 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.0015523 | 0.0015523 | 0.0015523 | 0.0 | 0.01 Other | | 0.6903 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27837 ave 27837 max 27837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27837 Ave neighs/atom = 239.974 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 : 1916510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916510 -233.70515 -233.70515 23.556621 -77.317995 60.847871 87.139987 -233.70515 0 1916600 -233.70539 -233.70539 2.1599831 5.5777544 -0.50241658 1.4046117 -233.70539 0 1916700 -233.70539 -233.70539 -0.040248375 -0.12830842 0.034892761 -0.02732947 -233.70539 0 1916800 -233.70539 -233.70539 -0.0035992335 -0.00071580328 -0.0021325153 -0.0079493821 -233.70539 0 1916877 -233.70539 -233.70539 -0.011094869 0.0010697322 -0.024364836 -0.0099895033 -233.70539 0 Loop time of 5.09408 on 1 procs for 367 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.705147117 -233.705388947 -233.705388947 Force two-norm initial, final = 0.29097 5.77841e-05 Force max component initial, final = 0.190197 5.31791e-05 Final line search alpha, max atom move = 1 5.31791e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4183 | 4.4183 | 4.4183 | 0.0 | 86.73 Neigh | 0.23354 | 0.23354 | 0.23354 | 0.0 | 4.58 Comm | 0.16486 | 0.16486 | 0.16486 | 0.0 | 3.24 Output | 0.0205 | 0.0205 | 0.0205 | 0.0 | 0.40 Modify | 0.021157 | 0.021157 | 0.021157 | 0.0 | 0.42 Other | | 0.2357 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27859 ave 27859 max 27859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27859 Ave neighs/atom = 240.164 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 : 1916877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916877 -233.69457 -233.69457 11.384384 -33.64543 25.970384 41.828197 -233.69457 0 1916900 -233.69462 -233.69462 -1.0836815 -1.2660639 -1.8762805 -0.10869995 -233.69462 0 1917000 -233.69462 -233.69462 0.12851524 0.80699917 -0.17778865 -0.2436648 -233.69462 0 1917100 -233.69463 -233.69463 0.91482243 0.47389794 0.65481057 1.6157588 -233.69463 0 1917200 -233.69463 -233.69463 0.033959534 -6.5298246e-05 0.077737806 0.024206096 -233.69463 0 1917300 -233.69463 -233.69463 -0.035832768 -0.15687452 0.092126618 -0.042750403 -233.69463 0 1917400 -233.69463 -233.69463 -0.0052504893 -0.0068195226 -0.008376631 -0.00055531437 -233.69463 0 1917500 -233.69463 -233.69463 -0.013080531 -0.0096869988 -0.018310373 -0.011244221 -233.69463 0 1917600 -233.69463 -233.69463 -0.00025482859 -0.0015940591 -0.0013590488 0.0021886222 -233.69463 0 1917700 -233.69463 -233.69463 -3.5799981e-07 -6.5460592e-07 1.9006031e-07 -6.0945381e-07 -233.69463 0 1917747 -233.69463 -233.69463 6.2608666e-08 1.4684157e-07 -7.7847477e-08 1.1883191e-07 -233.69463 0 Loop time of 11.5915 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 = -233.694568299 -233.694625222 -233.694625222 Force two-norm initial, final = 0.132263 4.48089e-10 Force max component initial, final = 0.0913019 3.20548e-10 Final line search alpha, max atom move = 1 3.20548e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.391 | 10.391 | 10.391 | 0.0 | 89.65 Neigh | 0.090324 | 0.090324 | 0.090324 | 0.0 | 0.78 Comm | 0.36019 | 0.36019 | 0.36019 | 0.0 | 3.11 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0221 | 0.0221 | 0.0221 | 0.0 | 0.19 Other | | 0.7273 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 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 : 1917747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917747 -233.69758 -233.69758 0.47391769 15.113463 -6.4531156 -7.2385942 -233.69758 0 1917800 -233.69759 -233.69759 0.18300153 0.79836451 -0.017020884 -0.23233904 -233.69759 0 1917900 -233.69759 -233.69759 0.12295393 0.15335167 0.09513456 0.12037557 -233.69759 0 1917962 -233.69759 -233.69759 -0.010001552 -0.0026174556 -0.0028551476 -0.024532053 -233.69759 0 Loop time of 2.87521 on 1 procs for 215 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.697581957 -233.697589452 -233.697589452 Force two-norm initial, final = 0.0402282 7.65326e-05 Force max component initial, final = 0.0329903 5.35502e-05 Final line search alpha, max atom move = 1 5.35502e-05 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5944 | 2.5944 | 2.5944 | 0.0 | 90.24 Neigh | 0.0036023 | 0.0036023 | 0.0036023 | 0.0 | 0.13 Comm | 0.12567 | 0.12567 | 0.12567 | 0.0 | 4.37 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.01 Other | | 0.151 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27867 ave 27867 max 27867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27867 Ave neighs/atom = 240.233 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 : 1917962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917962 -233.71392 -233.71392 -13.487152 56.540121 -38.603902 -58.397675 -233.71392 0 1918000 -233.71403 -233.71403 -3.4665066 -5.3930404 -2.1511883 -2.855291 -233.71403 0 1918100 -233.71403 -233.71403 0.033419586 -0.30607815 1.69871 -1.2923731 -233.71403 0 1918200 -233.71404 -233.71404 -0.13629582 -0.095513636 -0.41601515 0.10264132 -233.71404 0 1918300 -233.71404 -233.71404 -0.049278641 -0.17661851 0.42059973 -0.39181714 -233.71404 0 1918400 -233.71404 -233.71404 0.0099911441 -0.086222888 0.20268856 -0.08649224 -233.71404 0 1918500 -233.71404 -233.71404 -0.005090533 -0.0037773219 -0.0097576262 -0.0017366509 -233.71404 0 1918600 -233.71404 -233.71404 4.8838883e-05 -0.00012226417 0.00014569525 0.00012308557 -233.71404 0 1918700 -233.71404 -233.71404 -5.1783983e-07 8.4919668e-06 6.2049312e-06 -1.6250417e-05 -233.71404 0 1918800 -233.71404 -233.71404 -8.4663092e-09 -1.0708538e-08 -2.1787099e-09 -1.251168e-08 -233.71404 0 1918858 -233.71404 -233.71404 -6.5111037e-09 -9.8167379e-09 -2.1687291e-09 -7.5478442e-09 -233.71404 0 Loop time of 12.108 on 1 procs for 896 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 = -233.713920367 -233.714035544 -233.714035544 Force two-norm initial, final = 0.199191 2.79319e-11 Force max component initial, final = 0.127473 2.14259e-11 Final line search alpha, max atom move = 1 2.14259e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.096 | 11.096 | 11.096 | 0.0 | 91.64 Neigh | 0.20551 | 0.20551 | 0.20551 | 0.0 | 1.70 Comm | 0.20397 | 0.20397 | 0.20397 | 0.0 | 1.68 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.022175 | 0.022175 | 0.022175 | 0.0 | 0.18 Other | | 0.5803 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 1918858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918858 -233.74209 -233.74209 -28.974266 90.054805 -70.079387 -106.89822 -233.74209 0 1918900 -233.74241 -233.74241 -4.6666141 2.4395129 -8.4483621 -7.990993 -233.74241 0 1919000 -233.74243 -233.74243 -0.27576234 -0.85736887 0.19112986 -0.16104802 -233.74243 0 1919100 -233.74244 -233.74244 -0.062142153 0.012115351 -0.087384731 -0.11115708 -233.74244 0 1919200 -233.74244 -233.74244 -0.035930074 -0.057427212 -0.048746312 -0.0016166973 -233.74244 0 1919300 -233.74244 -233.74244 -0.0025120627 -0.0014035698 -0.0044655163 -0.001667102 -233.74244 0 1919400 -233.74244 -233.74244 -8.7761042e-06 -0.00068942805 0.00027540998 0.00038768976 -233.74244 0 1919500 -233.74244 -233.74244 2.0897901e-06 -9.5879043e-07 -5.8950195e-06 1.312318e-05 -233.74244 0 1919600 -233.74244 -233.74244 3.9301188e-07 3.7013058e-07 2.2911422e-07 5.7979084e-07 -233.74244 0 1919700 -233.74244 -233.74244 -7.6683447e-09 3.0322935e-09 -6.0691617e-09 -1.9968166e-08 -233.74244 0 1919713 -233.74244 -233.74244 1.4111849e-09 1.1873707e-09 -3.3325607e-09 6.3787448e-09 -233.74244 0 Loop time of 11.6777 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 = -233.74208633 -233.742435067 -233.742435067 Force two-norm initial, final = 0.346012 1.94931e-11 Force max component initial, final = 0.233334 1.3924e-11 Final line search alpha, max atom move = 1 1.3924e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.182 | 10.182 | 10.182 | 0.0 | 87.19 Neigh | 0.28296 | 0.28296 | 0.28296 | 0.0 | 2.42 Comm | 0.24358 | 0.24358 | 0.24358 | 0.0 | 2.09 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0017073 | 0.0017073 | 0.0017073 | 0.0 | 0.01 Other | | 0.9673 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27903 ave 27903 max 27903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27903 Ave neighs/atom = 240.543 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 : 1919713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919713 -233.77946 -233.77946 -39.700798 127.27591 -101.21127 -145.16704 -233.77946 0 1919800 -233.78008 -233.78008 1.6194332 -1.0294453 8.6652094 -2.7774644 -233.78008 0 1919900 -233.7801 -233.7801 0.5955923 1.0658968 -0.35758813 1.0784683 -233.7801 0 1920000 -233.7801 -233.7801 -0.28335696 -0.1840878 -0.47642693 -0.18955615 -233.7801 0 1920100 -233.7801 -233.7801 0.031049587 -0.099617431 0.31095837 -0.11819218 -233.7801 0 1920200 -233.7801 -233.7801 0.0047785625 0.0054570676 0.00011216169 0.0087664583 -233.7801 0 1920265 -233.7801 -233.7801 -0.00026819591 -0.0009034888 0.0002433126 -0.00014441153 -233.7801 0 Loop time of 8.05359 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.779463075 -233.780102771 -233.780102771 Force two-norm initial, final = 0.481758 2.07002e-06 Force max component initial, final = 0.316843 1.97137e-06 Final line search alpha, max atom move = 1 1.97137e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8958 | 6.8958 | 6.8958 | 0.0 | 85.62 Neigh | 0.62217 | 0.62217 | 0.62217 | 0.0 | 7.73 Comm | 0.17189 | 0.17189 | 0.17189 | 0.0 | 2.13 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.017437 | 0.017437 | 0.017437 | 0.0 | 0.22 Other | | 0.3461 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27913 ave 27913 max 27913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27913 Ave neighs/atom = 240.629 Neighbor list builds = 119 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1920265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920265 -233.82231 -233.82231 -42.985555 159.67563 -127.63039 -161.0019 -233.82231 0 1920300 -233.82308 -233.82308 7.8215666 6.7534889 0.1754084 16.535802 -233.82308 0 1920400 -233.82315 -233.82315 -0.29175171 0.46413676 2.2657383 -3.6051302 -233.82315 0 1920500 -233.82315 -233.82315 -0.82492112 -0.73721092 -0.40148275 -1.3360697 -233.82315 0 1920600 -233.82315 -233.82315 -0.081363545 -0.33192083 0.007832418 0.079997782 -233.82315 0 1920700 -233.82315 -233.82315 0.0014866171 0.00088059358 0.0023554436 0.0012238141 -233.82315 0 1920800 -233.82315 -233.82315 3.1006328e-05 0.00014423399 6.2020798e-05 -0.00011323581 -233.82315 0 1920900 -233.82315 -233.82315 3.5854886e-06 4.6065696e-06 2.9628687e-06 3.1870273e-06 -233.82315 0 1921000 -233.82315 -233.82315 -4.2519512e-09 -2.2094075e-08 -2.959303e-08 3.8931252e-08 -233.82315 0 1921061 -233.82315 -233.82315 -1.9867552e-09 -1.5776805e-08 3.5700973e-08 -2.5884434e-08 -233.82315 0 Loop time of 11.2027 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 = -233.822311616 -233.823149654 -233.823149654 Force two-norm initial, final = 0.574355 1.06578e-10 Force max component initial, final = 0.351369 7.79191e-11 Final line search alpha, max atom move = 1 7.79191e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5638 | 9.5638 | 9.5638 | 0.0 | 85.37 Neigh | 0.55143 | 0.55143 | 0.55143 | 0.0 | 4.92 Comm | 0.26065 | 0.26065 | 0.26065 | 0.0 | 2.33 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.022078 | 0.022078 | 0.022078 | 0.0 | 0.20 Other | | 0.8044 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27907 ave 27907 max 27907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27907 Ave neighs/atom = 240.578 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921061 -233.86534 -233.86534 -41.782809 186.9524 -152.19261 -160.10823 -233.86534 0 1921100 -233.86616 -233.86616 20.271427 26.75553 6.072052 27.986699 -233.86616 0 1921200 -233.8662 -233.8662 -0.50099343 -0.18624049 -1.2279606 -0.088779194 -233.8662 0 1921300 -233.8662 -233.8662 -0.032922031 -0.16200359 0.069967685 -0.0067301891 -233.8662 0 1921400 -233.8662 -233.8662 -0.25598234 -0.095171708 -0.12120867 -0.55156665 -233.8662 0 1921500 -233.8662 -233.8662 0.010411028 0.013718233 0.0053844281 0.012130423 -233.8662 0 1921568 -233.8662 -233.8662 0.01702911 0.012163189 0.028865117 0.010059024 -233.8662 0 Loop time of 7.2189 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.865337504 -233.866203686 -233.866203686 Force two-norm initial, final = 0.637332 8.40472e-05 Force max component initial, final = 0.407957 6.29959e-05 Final line search alpha, max atom move = 1 6.29959e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9841 | 5.9841 | 5.9841 | 0.0 | 82.89 Neigh | 0.42566 | 0.42566 | 0.42566 | 0.0 | 5.90 Comm | 0.16658 | 0.16658 | 0.16658 | 0.0 | 2.31 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0378 | 0.0378 | 0.0378 | 0.0 | 0.52 Other | | 0.6046 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 1921568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921568 -233.90187 -233.90187 -40.134379 200.45531 -175.16888 -145.68957 -233.90187 0 1921600 -233.90252 -233.90252 9.7561323 22.412954 -11.181688 18.037132 -233.90252 0 1921700 -233.90258 -233.90258 -0.26224428 0.19864831 0.501789 -1.4871702 -233.90258 0 1921800 -233.90258 -233.90258 -0.25144413 -0.15023919 -0.25098931 -0.35310389 -233.90258 0 1921900 -233.90258 -233.90258 0.22633137 0.52585494 0.26602495 -0.11288577 -233.90258 0 1922000 -233.90258 -233.90258 0.00074998359 -0.00093797345 0.012412928 -0.0092250038 -233.90258 0 1922100 -233.90258 -233.90258 -7.3159229e-05 -0.00016557847 -0.0001412647 8.7365488e-05 -233.90258 0 1922200 -233.90258 -233.90258 1.5770067e-05 1.8185311e-05 1.685976e-05 1.2265129e-05 -233.90258 0 1922300 -233.90258 -233.90258 1.6269795e-07 1.1424954e-07 2.2267579e-07 1.5116853e-07 -233.90258 0 1922400 -233.90258 -233.90258 -8.5567047e-09 -1.2324158e-08 -8.6801767e-10 -1.2477939e-08 -233.90258 0 1922414 -233.90258 -233.90258 -1.2194288e-09 -7.0147833e-10 -1.0107173e-09 -1.9460909e-09 -233.90258 0 Loop time of 11.7202 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.901869408 -233.902580631 -233.902580631 Force two-norm initial, final = 0.666201 7.57646e-12 Force max component initial, final = 0.437376 4.24652e-12 Final line search alpha, max atom move = 1 4.24652e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.187 | 10.187 | 10.187 | 0.0 | 86.92 Neigh | 0.348 | 0.348 | 0.348 | 0.0 | 2.97 Comm | 0.24551 | 0.24551 | 0.24551 | 0.0 | 2.09 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0016894 | 0.0016894 | 0.0016894 | 0.0 | 0.01 Other | | 0.9376 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27769 ave 27769 max 27769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27769 Ave neighs/atom = 239.388 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 : 1922414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922414 -233.92396 -233.92396 -26.499829 200.92911 -188.69812 -91.730481 -233.92396 0 1922500 -233.92433 -233.92433 -6.324331 1.1112848 -13.963109 -6.1211687 -233.92433 0 1922600 -233.92434 -233.92434 -0.61179655 -0.15719048 -1.2467458 -0.43145338 -233.92434 0 1922700 -233.92434 -233.92434 -0.46427006 -1.0582888 -0.015643823 -0.31887751 -233.92434 0 1922800 -233.92434 -233.92434 -0.0035416969 -0.047527364 0.061672789 -0.024770516 -233.92434 0 1922900 -233.92434 -233.92434 0.018389174 -5.2384707e-05 0.043525262 0.011694645 -233.92434 0 1923000 -233.92434 -233.92434 0.012929489 -0.042507733 0.06123786 0.020058341 -233.92434 0 1923100 -233.92434 -233.92434 0.0011534461 -0.0076263964 0.010424203 0.00066253161 -233.92434 0 1923200 -233.92434 -233.92434 -1.2587503e-06 3.8362128e-05 4.2487424e-05 -8.4625803e-05 -233.92434 0 1923300 -233.92434 -233.92434 -2.3038441e-07 1.0517742e-07 -3.838753e-07 -4.1245536e-07 -233.92434 0 1923400 -233.92434 -233.92434 1.9718122e-08 2.394441e-08 1.7884422e-08 1.7325534e-08 -233.92434 0 1923426 -233.92434 -233.92434 -5.3529694e-10 2.4262604e-11 -7.347238e-10 -8.9542963e-10 -233.92434 0 Loop time of 13.8374 on 1 procs for 1012 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.9239622 -233.924344117 -233.924344117 Force two-norm initial, final = 0.635448 3.00651e-12 Force max component initial, final = 0.438367 1.95365e-12 Final line search alpha, max atom move = 1 1.95365e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.449 | 12.449 | 12.449 | 0.0 | 89.97 Neigh | 0.26969 | 0.26969 | 0.26969 | 0.0 | 1.95 Comm | 0.33785 | 0.33785 | 0.33785 | 0.0 | 2.44 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.0020778 | 0.0020778 | 0.0020778 | 0.0 | 0.02 Other | | 0.7786 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27757 ave 27757 max 27757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27757 Ave neighs/atom = 239.284 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 : 1923426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923426 -233.92363 -233.92363 3.3053291 193.42087 -191.63569 8.1308096 -233.92363 0 1923500 -233.92381 -233.92381 -0.053073831 -0.87622589 0.11713652 0.59986787 -233.92381 0 1923600 -233.92381 -233.92381 1.160974 1.012428 0.4719747 1.9985193 -233.92381 0 1923700 -233.92381 -233.92381 -0.16804092 -0.42999046 0.026934442 -0.10106673 -233.92381 0 1923800 -233.92381 -233.92381 0.75403485 1.1710709 0.26910202 0.82193161 -233.92381 0 1923900 -233.92381 -233.92381 -0.10122204 -0.037553056 0.063510302 -0.32962337 -233.92381 0 1924000 -233.92381 -233.92381 -0.005651144 -0.011310726 -0.011946544 0.0063038385 -233.92381 0 1924100 -233.92381 -233.92381 0.058263994 0.059595185 0.045010307 0.070186489 -233.92381 0 1924200 -233.92381 -233.92381 0.00017110238 7.3727683e-05 0.00015595065 0.00028362879 -233.92381 0 1924300 -233.92381 -233.92381 2.2800567e-07 1.909673e-06 -5.044318e-06 3.818662e-06 -233.92381 0 1924400 -233.92381 -233.92381 8.3685358e-09 9.0056868e-09 8.4242596e-09 7.675661e-09 -233.92381 0 1924414 -233.92381 -233.92381 1.8670936e-08 5.650958e-08 -3.5670342e-08 3.517357e-08 -233.92381 0 Loop time of 13.3445 on 1 procs for 988 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.923627925 -233.923808639 -233.923808639 Force two-norm initial, final = 0.59448 1.65392e-10 Force max component initial, final = 0.42196 1.23238e-10 Final line search alpha, max atom move = 1 1.23238e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.78 | 11.78 | 11.78 | 0.0 | 88.28 Neigh | 0.11795 | 0.11795 | 0.11795 | 0.0 | 0.88 Comm | 0.30334 | 0.30334 | 0.30334 | 0.0 | 2.27 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.0019753 | 0.0019753 | 0.0019753 | 0.0 | 0.01 Other | | 1.14 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27756 ave 27756 max 27756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27756 Ave neighs/atom = 239.276 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 : 1924414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924414 -233.89451 -233.89451 28.980138 163.26796 -187.11686 110.78931 -233.89451 0 1924500 -233.895 -233.895 3.0017618 1.0392494 6.0880896 1.8779464 -233.895 0 1924600 -233.89501 -233.89501 1.4090364 2.3443493 1.8077878 0.074972167 -233.89501 0 1924700 -233.89501 -233.89501 -0.14569753 -0.15661693 -0.081346991 -0.19912866 -233.89501 0 1924800 -233.89501 -233.89501 -0.0054565502 -0.010758643 0.017608099 -0.023219107 -233.89501 0 1924900 -233.89501 -233.89501 -0.0010442431 -0.004847017 -0.0020092532 0.0037235408 -233.89501 0 1925000 -233.89501 -233.89501 -6.9570319e-05 -8.4718958e-05 -4.2721747e-05 -8.1270253e-05 -233.89501 0 1925100 -233.89501 -233.89501 -5.7003321e-06 -1.3440949e-05 -1.2735953e-06 -2.3864518e-06 -233.89501 0 1925110 -233.89501 -233.89501 -1.4602565e-06 -2.0671406e-07 -3.174229e-06 -9.9982655e-07 -233.89501 0 Loop time of 9.82074 on 1 procs for 696 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.894506349 -233.895013196 -233.895013196 Force two-norm initial, final = 0.596543 7.63284e-09 Force max component initial, final = 0.408211 6.9276e-09 Final line search alpha, max atom move = 1 6.9276e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.529 | 8.529 | 8.529 | 0.0 | 86.85 Neigh | 0.47275 | 0.47275 | 0.47275 | 0.0 | 4.81 Comm | 0.21475 | 0.21475 | 0.21475 | 0.0 | 2.19 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.01 Other | | 0.6026 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27761 ave 27761 max 27761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27761 Ave neighs/atom = 239.319 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 : 1925110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925110 -233.83364 -233.83364 65.867886 126.40433 -173.80047 244.9998 -233.83364 0 1925200 -233.83533 -233.83533 0.61933184 11.389044 -0.54407818 -8.9869701 -233.83533 0 1925300 -233.83536 -233.83536 -0.26328652 -0.9644378 -0.25021878 0.42479702 -233.83536 0 1925400 -233.83536 -233.83536 -0.59608452 -0.66661854 -0.16338967 -0.95824535 -233.83536 0 1925500 -233.83536 -233.83536 -0.085431144 -0.040961525 -0.17856423 -0.036767672 -233.83536 0 1925600 -233.83536 -233.83536 0.00022432092 -0.00038104747 0.00054078944 0.00051322079 -233.83536 0 1925654 -233.83536 -233.83536 0.0013418374 0.0007715885 0.0017757676 0.001478156 -233.83536 0 Loop time of 7.78221 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.833636766 -233.835361344 -233.835361344 Force two-norm initial, final = 0.72253 5.56893e-06 Force max component initial, final = 0.534522 3.87597e-06 Final line search alpha, max atom move = 1 3.87597e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6657 | 6.6657 | 6.6657 | 0.0 | 85.65 Neigh | 0.41062 | 0.41062 | 0.41062 | 0.0 | 5.28 Comm | 0.26849 | 0.26849 | 0.26849 | 0.0 | 3.45 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.01 Other | | 0.4362 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27744 ave 27744 max 27744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27744 Ave neighs/atom = 239.172 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 : 1925654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925654 -233.74282 -233.74282 91.828795 72.456774 -154.21701 357.24662 -233.74282 0 1925700 -233.74622 -233.74622 8.71263 12.516584 3.1771123 10.444194 -233.74622 0 1925800 -233.74641 -233.74641 -8.8452544 -5.3717487 -7.8603909 -13.303624 -233.74641 0 1925900 -233.74642 -233.74642 -0.22230174 -0.05697002 -0.58034854 -0.029586663 -233.74642 0 1926000 -233.74642 -233.74642 0.10913392 -0.2793827 0.67590875 -0.069124305 -233.74642 0 1926100 -233.74642 -233.74642 0.010793795 0.0061022414 0.040529217 -0.014250074 -233.74642 0 1926200 -233.74642 -233.74642 -0.00024073187 -0.00028467249 -0.00061907788 0.00018155476 -233.74642 0 1926300 -233.74642 -233.74642 4.2393272e-07 2.3057103e-07 4.3937294e-07 6.018542e-07 -233.74642 0 1926380 -233.74642 -233.74642 -7.8265807e-09 -1.2648192e-08 9.1321826e-10 -1.1744769e-08 -233.74642 0 Loop time of 10.4879 on 1 procs for 726 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.742822088 -233.746419333 -233.746419333 Force two-norm initial, final = 0.884847 4.05335e-11 Force max component initial, final = 0.779533 2.76038e-11 Final line search alpha, max atom move = 1 2.76038e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.861 | 8.861 | 8.861 | 0.0 | 84.49 Neigh | 0.73032 | 0.73032 | 0.73032 | 0.0 | 6.96 Comm | 0.29333 | 0.29333 | 0.29333 | 0.0 | 2.80 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.0014858 | 0.0014858 | 0.0014858 | 0.0 | 0.01 Other | | 0.6015 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27739 ave 27739 max 27739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27739 Ave neighs/atom = 239.129 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1926380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926380 -233.62781 -233.62781 118.48471 20.237435 -130.30105 465.51775 -233.62781 0 1926400 -233.63278 -233.63278 -56.23998 -100.89505 -27.213914 -40.610975 -233.63278 0 1926500 -233.63361 -233.63361 0.64605682 0.69068387 0.095440537 1.1520461 -233.63361 0 1926600 -233.63362 -233.63362 -0.030847536 0.012548964 -0.13276417 0.027672592 -233.63362 0 1926700 -233.63362 -233.63362 -0.20818847 0.11855698 -0.33671337 -0.40640902 -233.63362 0 1926800 -233.63362 -233.63362 -0.041003563 0.034660867 -0.037627852 -0.1200437 -233.63362 0 1926900 -233.63362 -233.63362 -0.025144139 -0.0052071491 0.0023712144 -0.072596481 -233.63362 0 1927000 -233.63362 -233.63362 -0.007824001 -0.0059879304 -0.0065196436 -0.010964429 -233.63362 0 1927100 -233.63362 -233.63362 -1.4267917e-05 0.00023937153 -0.000296076 1.3900712e-05 -233.63362 0 1927200 -233.63362 -233.63362 3.0466392e-07 5.0971606e-06 7.114926e-07 -4.8946614e-06 -233.63362 0 1927300 -233.63362 -233.63362 -6.488336e-07 -6.3225968e-07 -3.5624129e-07 -9.5799984e-07 -233.63362 0 1927400 -233.63362 -233.63362 -3.354271e-10 -6.7074558e-10 1.6983088e-10 -5.0536658e-10 -233.63362 0 1927424 -233.63362 -233.63362 2.2455756e-11 4.8630673e-09 -1.6748725e-10 -4.6282127e-09 -233.63362 0 Loop time of 14.6904 on 1 procs for 1044 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 = -233.627808625 -233.633620374 -233.633620374 Force two-norm initial, final = 1.08463 1.47143e-11 Force max component initial, final = 1.01601 1.06176e-11 Final line search alpha, max atom move = 1 1.06176e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.881 | 12.881 | 12.881 | 0.0 | 87.68 Neigh | 0.57441 | 0.57441 | 0.57441 | 0.0 | 3.91 Comm | 0.36719 | 0.36719 | 0.36719 | 0.0 | 2.50 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.022506 | 0.022506 | 0.022506 | 0.0 | 0.15 Other | | 0.8449 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27752 ave 27752 max 27752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27752 Ave neighs/atom = 239.241 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1927424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927424 -233.49718 -233.49718 135.83519 -28.845046 -109.41311 545.76374 -233.49718 0 1927500 -233.50464 -233.50464 -1.0620557 2.3436954 2.3740527 -7.9039151 -233.50464 0 1927600 -233.50485 -233.50485 5.1132779 6.3897291 7.0794688 1.8706359 -233.50485 0 1927700 -233.50486 -233.50486 -1.5066016 -2.6158259 0.12719963 -2.0311786 -233.50486 0 1927800 -233.50486 -233.50486 -0.25480386 -0.32729371 -0.42058385 -0.016534028 -233.50486 0 1927900 -233.50486 -233.50486 -0.029790301 -0.18429828 0.12810514 -0.033177766 -233.50486 0 1928000 -233.50486 -233.50486 0.13896244 0.12199622 0.078501937 0.21638917 -233.50486 0 1928100 -233.50486 -233.50486 -0.020269675 0.035980641 0.0024350745 -0.099224739 -233.50486 0 1928200 -233.50486 -233.50486 0.0016066242 -0.00084897743 0.00060566106 0.0050631888 -233.50486 0 1928300 -233.50486 -233.50486 0.0001878422 0.00067768448 0.00023279556 -0.00034695344 -233.50486 0 1928400 -233.50486 -233.50486 0.00024254202 0.00022192666 0.00035620904 0.00014949037 -233.50486 0 1928500 -233.50486 -233.50486 9.8898186e-07 1.675196e-06 6.8882907e-07 6.0292055e-07 -233.50486 0 1928600 -233.50486 -233.50486 -2.7911895e-10 5.3004397e-09 -1.2505208e-08 6.3674114e-09 -233.50486 0 1928700 -233.50486 -233.50486 1.5518041e-09 2.8830958e-09 1.6551721e-08 -1.4779404e-08 -233.50486 0 1928800 -233.50486 -233.50486 1.19324e-09 -4.2811083e-10 -7.7729405e-09 1.1780771e-08 -233.50486 0 1928868 -233.50486 -233.50486 1.3126067e-09 2.6435071e-09 1.1316867e-09 1.6262627e-10 -233.50486 0 Loop time of 20.3163 on 1 procs for 1444 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.497178949 -233.50485857 -233.50485857 Force two-norm initial, final = 1.25013 6.73233e-12 Force max component initial, final = 1.1915 5.77411e-12 Final line search alpha, max atom move = 1 5.77411e-12 Iterations, force evaluations = 1444 2888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.683 | 17.683 | 17.683 | 0.0 | 87.04 Neigh | 0.78559 | 0.78559 | 0.78559 | 0.0 | 3.87 Comm | 0.62057 | 0.62057 | 0.62057 | 0.0 | 3.05 Output | 0.020953 | 0.020953 | 0.020953 | 0.0 | 0.10 Modify | 0.0029645 | 0.0029645 | 0.0029645 | 0.0 | 0.01 Other | | 1.204 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27713 ave 27713 max 27713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27713 Ave neighs/atom = 238.905 Neighbor list builds = 154 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 : 1928868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928868 -233.35969 -233.35969 148.03376 -66.909451 -82.71548 593.72622 -233.35969 0 1928900 -233.36779 -233.36779 45.379901 89.293343 -13.49868 60.345041 -233.36779 0 1929000 -233.36837 -233.36837 3.3436941 -2.4035051 10.414511 2.0200767 -233.36837 0 1929100 -233.3684 -233.3684 3.3575564 3.7758036 2.8533874 3.4434782 -233.3684 0 1929200 -233.3684 -233.3684 -0.51065555 -0.63767761 -0.59893938 -0.29534967 -233.3684 0 1929300 -233.3684 -233.3684 -0.085822412 -0.1237829 -0.023781069 -0.10990326 -233.3684 0 1929400 -233.3684 -233.3684 -0.004275231 -0.0089870012 -0.0023475891 -0.0014911026 -233.3684 0 1929500 -233.3684 -233.3684 0.016585996 0.01498806 0.025225583 0.0095443459 -233.3684 0 1929600 -233.3684 -233.3684 0.0019497078 -0.012983475 0.013681566 0.0051510316 -233.3684 0 1929700 -233.3684 -233.3684 1.8546209e-07 1.4807033e-06 -1.0449136e-06 1.205966e-07 -233.3684 0 1929736 -233.3684 -233.3684 1.2376614e-07 5.922808e-08 1.9261266e-07 1.1945767e-07 -233.3684 0 Loop time of 12.3511 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.359687182 -233.368403808 -233.368403808 Force two-norm initial, final = 1.35276 2.62587e-09 Force max component initial, final = 1.29667 5.15332e-10 Final line search alpha, max atom move = 1 5.15332e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.61 | 10.61 | 10.61 | 0.0 | 85.90 Neigh | 0.6981 | 0.6981 | 0.6981 | 0.0 | 5.65 Comm | 0.26797 | 0.26797 | 0.26797 | 0.0 | 2.17 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0018044 | 0.0018044 | 0.0018044 | 0.0 | 0.01 Other | | 0.773 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27701 ave 27701 max 27701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27701 Ave neighs/atom = 238.802 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1929736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929736 -233.22293 -233.22293 147.66547 -98.176824 -64.902199 606.07544 -233.22293 0 1929800 -233.23147 -233.23147 8.4388091 10.169768 21.213372 -6.0667134 -233.23147 0 1929900 -233.23179 -233.23179 1.5806589 0.57758874 1.2455227 2.9188654 -233.23179 0 1930000 -233.2318 -233.2318 -0.068162139 2.1051214 -1.0616505 -1.2479573 -233.2318 0 1930100 -233.2318 -233.2318 -0.026480641 -0.024729861 -0.035714235 -0.018997826 -233.2318 0 1930200 -233.2318 -233.2318 -0.036274107 -0.04855854 -0.057664391 -0.0025993897 -233.2318 0 1930300 -233.2318 -233.2318 -0.0023858886 -0.007339433 0.0028908258 -0.0027090585 -233.2318 0 1930400 -233.2318 -233.2318 -0.0046622986 0.0014420735 -0.00039413369 -0.015034836 -233.2318 0 1930500 -233.2318 -233.2318 -0.00011202451 -0.00011112115 -0.00011161967 -0.0001133327 -233.2318 0 1930600 -233.2318 -233.2318 3.8871313e-08 5.8043726e-08 3.5581095e-08 2.2989118e-08 -233.2318 0 1930700 -233.2318 -233.2318 -9.4383004e-09 1.937748e-08 -1.3503899e-08 -3.4188482e-08 -233.2318 0 1930729 -233.2318 -233.2318 1.577254e-10 -9.0314049e-11 -2.7526517e-10 8.387554e-10 -233.2318 0 Loop time of 14.0433 on 1 procs for 993 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.222934234 -233.231801332 -233.231801332 Force two-norm initial, final = 1.38416 4.73931e-12 Force max component initial, final = 1.32417 1.83222e-12 Final line search alpha, max atom move = 1 1.83222e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.11 | 12.11 | 12.11 | 0.0 | 86.23 Neigh | 0.74934 | 0.74934 | 0.74934 | 0.0 | 5.34 Comm | 0.23882 | 0.23882 | 0.23882 | 0.0 | 1.70 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.022426 | 0.022426 | 0.022426 | 0.0 | 0.16 Other | | 0.9225 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 Neighbor list builds = 138 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1930729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930729 -233.09301 -233.09301 140.87208 -116.42817 -50.218672 589.26307 -233.09301 0 1930800 -233.10102 -233.10102 -3.8065731 -28.618948 31.583236 -14.384008 -233.10102 0 1930900 -233.10116 -233.10116 0.073688738 -0.18458284 0.9374212 -0.53177214 -233.10116 0 1931000 -233.10116 -233.10116 -0.14286178 -0.26712597 0.060782841 -0.22224221 -233.10116 0 1931100 -233.10116 -233.10116 0.032091798 0.025627075 0.031281733 0.039366587 -233.10116 0 1931195 -233.10116 -233.10116 -0.001974883 -0.0041597472 -0.0016287783 -0.00013612333 -233.10116 0 Loop time of 6.92329 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.093012658 -233.101163649 -233.101163649 Force two-norm initial, final = 1.35087 9.78533e-06 Force max component initial, final = 1.28798 9.09768e-06 Final line search alpha, max atom move = 1 9.09768e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6037 | 5.6037 | 5.6037 | 0.0 | 80.94 Neigh | 0.66805 | 0.66805 | 0.66805 | 0.0 | 9.65 Comm | 0.1483 | 0.1483 | 0.1483 | 0.0 | 2.14 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.01732 | 0.01732 | 0.01732 | 0.0 | 0.25 Other | | 0.4858 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27653 ave 27653 max 27653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27653 Ave neighs/atom = 238.388 Neighbor list builds = 120 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 : 1931195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931195 -232.97398 -232.97398 133.78147 -118.39029 -32.554465 552.28915 -232.97398 0 1931200 -232.97864 -232.97864 -97.813171 22.643819 -178.60666 -137.47667 -232.97864 0 1931300 -232.98095 -232.98095 -24.119291 -12.858281 -34.728079 -24.771514 -232.98095 0 1931400 -232.981 -232.981 0.20457534 3.5702035 -1.8091385 -1.1473389 -232.981 0 1931500 -232.981 -232.981 0.57445444 0.17348257 0.80887946 0.74100131 -232.981 0 1931600 -232.981 -232.981 -1.9380356e-05 0.0088883745 -0.02297865 0.014032134 -232.981 0 1931700 -232.981 -232.981 0.00064055417 0.0016162865 0.00035454901 -4.9173037e-05 -232.981 0 1931800 -232.981 -232.981 4.3294838e-05 -1.5739525e-05 9.441537e-05 5.1208671e-05 -232.981 0 1931862 -232.981 -232.981 2.0190005e-08 -5.3765179e-08 1.0736861e-07 6.9665802e-09 -232.981 0 Loop time of 9.52529 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.973980502 -232.981003498 -232.981003498 Force two-norm initial, final = 1.26768 7.82766e-10 Force max component initial, final = 1.20766 2.34853e-10 Final line search alpha, max atom move = 1 2.34853e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0709 | 8.0709 | 8.0709 | 0.0 | 84.73 Neigh | 0.65151 | 0.65151 | 0.65151 | 0.0 | 6.84 Comm | 0.24379 | 0.24379 | 0.24379 | 0.0 | 2.56 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0013466 | 0.0013466 | 0.0013466 | 0.0 | 0.01 Other | | 0.5575 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27629 ave 27629 max 27629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27629 Ave neighs/atom = 238.181 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 : 1931862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931862 -232.86861 -232.86861 122.14651 -112.09698 -24.833244 503.36976 -232.86861 0 1931900 -232.87404 -232.87404 5.2828621 4.2702242 3.426588 8.1517742 -232.87404 0 1932000 -232.87431 -232.87431 2.36003 18.585773 -4.931524 -6.5741592 -232.87431 0 1932100 -232.87432 -232.87432 0.11929987 0.22716234 -0.65119986 0.78193714 -232.87432 0 1932200 -232.87432 -232.87432 0.025561677 -0.083007707 -0.097652352 0.25734509 -232.87432 0 1932300 -232.87432 -232.87432 -0.0034196346 -0.021399127 -0.019670042 0.030810264 -232.87432 0 1932400 -232.87432 -232.87432 -0.0057473315 -0.0052929306 -0.013685161 0.0017360966 -232.87432 0 1932500 -232.87432 -232.87432 -0.00021554286 -0.00024540258 -0.0002597415 -0.00014148448 -232.87432 0 1932593 -232.87432 -232.87432 -1.5380913e-06 -2.2132822e-06 -2.0271637e-06 -3.7382793e-07 -232.87432 0 Loop time of 10.4918 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.868608592 -232.874323366 -232.874323366 Force two-norm initial, final = 1.156 2.37545e-08 Force max component initial, final = 1.10113 4.84415e-09 Final line search alpha, max atom move = 1 4.84415e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0098 | 9.0098 | 9.0098 | 0.0 | 85.87 Neigh | 0.61101 | 0.61101 | 0.61101 | 0.0 | 5.82 Comm | 0.32151 | 0.32151 | 0.32151 | 0.0 | 3.06 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0015309 | 0.0015309 | 0.0015309 | 0.0 | 0.01 Other | | 0.5476 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27582 ave 27582 max 27582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27582 Ave neighs/atom = 237.776 Neighbor list builds = 126 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1932593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932593 -232.77894 -232.77894 106.69631 -101.63281 -17.170529 438.89226 -232.77894 0 1932600 -232.78179 -232.78179 -12.462417 -28.281966 -3.9206591 -5.1846265 -232.78179 0 1932700 -232.78319 -232.78319 -0.20591929 -8.776387 3.7699703 4.3886588 -232.78319 0 1932800 -232.78321 -232.78321 1.1393916 2.4715404 0.084236257 0.86239818 -232.78321 0 1932900 -232.78321 -232.78321 -0.0076426119 -0.18739472 0.13509421 0.029372675 -232.78321 0 1933000 -232.78321 -232.78321 -0.0054832742 -0.0050813783 -0.006390056 -0.0049783883 -232.78321 0 1933100 -232.78321 -232.78321 -1.255621e-05 -1.1422109e-05 -1.3368273e-05 -1.2878247e-05 -232.78321 0 1933200 -232.78321 -232.78321 -1.0483041e-07 -1.9750427e-07 -2.5882814e-08 -9.1104136e-08 -232.78321 0 1933250 -232.78321 -232.78321 7.7895525e-10 -1.043266e-09 -3.1663414e-09 6.5464732e-09 -232.78321 0 Loop time of 9.20169 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.778944365 -232.783207587 -232.783207587 Force two-norm initial, final = 1.00896 2.44633e-11 Force max component initial, final = 0.960448 1.43251e-11 Final line search alpha, max atom move = 1 1.43251e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8511 | 7.8511 | 7.8511 | 0.0 | 85.32 Neigh | 0.41643 | 0.41643 | 0.41643 | 0.0 | 4.53 Comm | 0.20039 | 0.20039 | 0.20039 | 0.0 | 2.18 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.021728 | 0.021728 | 0.021728 | 0.0 | 0.24 Other | | 0.7118 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27546 ave 27546 max 27546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27546 Ave neighs/atom = 237.466 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 : 1933250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933250 -232.70585 -232.70585 85.374216 -90.438982 -13.833252 360.39488 -232.70585 0 1933300 -232.7086 -232.7086 15.904359 23.884154 6.7953997 17.033522 -232.7086 0 1933400 -232.7087 -232.7087 4.744196 8.1736698 6.1106632 -0.051744918 -232.7087 0 1933500 -232.7087 -232.7087 -0.79298076 -1.9832398 -1.9071369 1.5114344 -232.7087 0 1933600 -232.7087 -232.7087 -0.17894219 0.5559873 -1.2535904 0.16077659 -232.7087 0 1933700 -232.70871 -232.70871 -0.049551353 -0.081793822 0.067317477 -0.13417771 -232.70871 0 1933800 -232.70871 -232.70871 -0.01264301 -0.034128841 0.021942858 -0.025743048 -232.70871 0 1933900 -232.70871 -232.70871 -0.0018057519 -0.0053378492 0.0012605949 -0.0013400015 -232.70871 0 1934000 -232.70871 -232.70871 4.0476628e-05 3.9385238e-05 -1.4851253e-05 9.6895898e-05 -232.70871 0 1934076 -232.70871 -232.70871 7.4658208e-07 -1.9527665e-06 2.0992593e-06 2.0932533e-06 -232.70871 0 Loop time of 11.7168 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.705848861 -232.708705699 -232.708705699 Force two-norm initial, final = 0.832044 7.85279e-09 Force max component initial, final = 0.788942 4.59651e-09 Final line search alpha, max atom move = 1 4.59651e-09 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.058 | 10.058 | 10.058 | 0.0 | 85.84 Neigh | 0.65853 | 0.65853 | 0.65853 | 0.0 | 5.62 Comm | 0.22876 | 0.22876 | 0.22876 | 0.0 | 1.95 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.0016725 | 0.0016725 | 0.0016725 | 0.0 | 0.01 Other | | 0.7699 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27640 ave 27640 max 27640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27640 Ave neighs/atom = 238.276 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1934076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934076 -232.64958 -232.64958 61.672622 -79.994889 -8.4908203 273.50358 -232.64958 0 1934100 -232.65109 -232.65109 -19.253203 -33.831288 -10.514289 -13.414031 -232.65109 0 1934200 -232.65126 -232.65126 -0.038877505 0.26742263 0.64367987 -1.027735 -232.65126 0 1934300 -232.65126 -232.65126 0.19628933 -0.091144206 0.80246723 -0.12245504 -232.65126 0 1934400 -232.65126 -232.65126 -0.0097418839 0.067514757 -0.036826707 -0.059913702 -232.65126 0 1934500 -232.65126 -232.65126 -0.00024482475 -0.00035129402 -0.00022067113 -0.0001625091 -232.65126 0 1934600 -232.65126 -232.65126 6.524969e-08 1.5180283e-07 -8.8908107e-08 1.3285435e-07 -232.65126 0 1934700 -232.65126 -232.65126 1.4396394e-08 1.9483664e-08 4.0946324e-09 1.9610887e-08 -232.65126 0 1934708 -232.65126 -232.65126 -9.7765571e-09 3.0799299e-08 -3.2499633e-08 -2.7629338e-08 -232.65126 0 Loop time of 8.97365 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 = -232.649578639 -232.651263168 -232.651263168 Force two-norm initial, final = 0.638093 1.18796e-10 Force max component initial, final = 0.598893 7.1176e-11 Final line search alpha, max atom move = 1 7.1176e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6426 | 7.6426 | 7.6426 | 0.0 | 85.17 Neigh | 0.52399 | 0.52399 | 0.52399 | 0.0 | 5.84 Comm | 0.16743 | 0.16743 | 0.16743 | 0.0 | 1.87 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 0.01 Other | | 0.6381 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27652 ave 27652 max 27652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27652 Ave neighs/atom = 238.379 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1934708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934708 -232.61036 -232.61036 43.596804 -51.737983 -7.4268399 189.95523 -232.61036 0 1934800 -232.61118 -232.61118 -0.35033274 0.015213136 -0.38108886 -0.6851225 -232.61118 0 1934900 -232.61119 -232.61119 0.32802051 0.061363017 1.2436301 -0.32093163 -232.61119 0 1935000 -232.61119 -232.61119 1.152676 1.4342176 3.3235827 -1.2997722 -232.61119 0 1935100 -232.61119 -232.61119 0.01544475 -0.18895854 0.072556596 0.16273619 -232.61119 0 1935200 -232.61119 -232.61119 -0.00066181945 -0.0041142443 -0.0024991937 0.0046279796 -232.61119 0 1935300 -232.61119 -232.61119 -0.00072966641 -0.00075331489 -0.0011961894 -0.00023949495 -232.61119 0 1935384 -232.61119 -232.61119 -0.0012793706 -0.0014974692 -0.00074807389 -0.0015925687 -232.61119 0 Loop time of 9.41863 on 1 procs for 676 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.610360561 -232.611188628 -232.611188628 Force two-norm initial, final = 0.441258 5.11808e-06 Force max component initial, final = 0.416033 3.48791e-06 Final line search alpha, max atom move = 1 3.48791e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2847 | 8.2847 | 8.2847 | 0.0 | 87.96 Neigh | 0.33943 | 0.33943 | 0.33943 | 0.0 | 3.60 Comm | 0.21292 | 0.21292 | 0.21292 | 0.0 | 2.26 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0013807 | 0.0013807 | 0.0013807 | 0.0 | 0.01 Other | | 0.5799 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27640 ave 27640 max 27640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27640 Ave neighs/atom = 238.276 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 : 1935384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935384 -232.58826 -232.58826 23.826236 -29.738494 -4.957535 106.17474 -232.58826 0 1935400 -232.5885 -232.5885 -1.3417729 -6.6336056 -2.5331239 5.1414108 -232.5885 0 1935500 -232.58853 -232.58853 0.053582838 0.19529465 -0.75622037 0.72167423 -232.58853 0 1935600 -232.58853 -232.58853 0.17627456 -0.38919169 0.58514723 0.33286814 -232.58853 0 1935700 -232.58853 -232.58853 0.051313273 0.031875586 0.04232427 0.079739963 -232.58853 0 1935800 -232.58853 -232.58853 -0.0072169917 -0.00047882651 -0.014360671 -0.0068114776 -232.58853 0 1935900 -232.58853 -232.58853 1.6548196e-06 0.00090822352 0.0010986996 -0.0020019586 -232.58853 0 1936000 -232.58853 -232.58853 -2.9862971e-06 -2.409428e-06 2.1719471e-07 -6.7666579e-06 -232.58853 0 1936100 -232.58853 -232.58853 -7.7759716e-09 6.603381e-08 6.65753e-08 -1.5593702e-07 -232.58853 0 1936200 -232.58853 -232.58853 2.2226628e-09 1.6388801e-08 -1.4753202e-07 1.3781121e-07 -232.58853 0 1936262 -232.58853 -232.58853 -5.4276002e-09 -3.9724749e-09 -8.2366694e-09 -4.0736564e-09 -232.58853 0 Loop time of 11.9693 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 = -232.588262817 -232.588531629 -232.588531629 Force two-norm initial, final = 0.24739 2.41848e-11 Force max component initial, final = 0.232574 1.80435e-11 Final line search alpha, max atom move = 1 1.80435e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.655 | 10.655 | 10.655 | 0.0 | 89.02 Neigh | 0.22178 | 0.22178 | 0.22178 | 0.0 | 1.85 Comm | 0.26241 | 0.26241 | 0.26241 | 0.0 | 2.19 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.022171 | 0.022171 | 0.022171 | 0.0 | 0.19 Other | | 0.8074 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27634 ave 27634 max 27634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27634 Ave neighs/atom = 238.224 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1936262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936262 -232.58341 -232.58341 5.7242438 -4.0683503 -2.9858838 24.226965 -232.58341 0 1936300 -232.58343 -232.58343 -0.11937904 -0.66336475 0.12024121 0.18498642 -232.58343 0 1936400 -232.58343 -232.58343 -0.0031334583 0.19057549 0.082934493 -0.28291035 -232.58343 0 1936500 -232.58343 -232.58343 0.0094800883 0.0064197795 -0.021673744 0.043694229 -232.58343 0 1936600 -232.58343 -232.58343 -0.0024139979 -0.01125536 0.13284424 -0.12883088 -232.58343 0 1936700 -232.58343 -232.58343 0.0030952095 0.016025537 -0.047265591 0.040525682 -232.58343 0 1936800 -232.58343 -232.58343 -0.00066059354 -0.014905345 -0.0016904864 0.01461405 -232.58343 0 1936900 -232.58343 -232.58343 -0.004833932 -0.010514655 -0.0031250836 -0.0008620575 -232.58343 0 1937000 -232.58343 -232.58343 2.223297e-06 2.9538281e-05 -3.3148581e-05 1.0280191e-05 -232.58343 0 1937092 -232.58343 -232.58343 -8.074847e-10 2.8994562e-10 -1.1465504e-08 8.7531046e-09 -232.58343 0 Loop time of 11.2048 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.583407276 -232.583432999 -232.583432999 Force two-norm initial, final = 0.0565426 6.38777e-11 Force max component initial, final = 0.0530732 2.51176e-11 Final line search alpha, max atom move = 1 2.51176e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.06 | 10.06 | 10.06 | 0.0 | 89.79 Neigh | 0.097977 | 0.097977 | 0.097977 | 0.0 | 0.87 Comm | 0.21714 | 0.21714 | 0.21714 | 0.0 | 1.94 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.018016 | 0.018016 | 0.018016 | 0.0 | 0.16 Other | | 0.8109 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27624 ave 27624 max 27624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27624 Ave neighs/atom = 238.138 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 : 1937092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937092 -232.59583 -232.59583 -13.879954 17.938793 -0.98827213 -58.590383 -232.59583 0 1937100 -232.59589 -232.59589 -1.8038776 -2.2611107 0.28986652 -3.4403888 -232.59589 0 1937200 -232.59592 -232.59592 -1.3858265 -0.11246516 -1.7585504 -2.286464 -232.59592 0 1937300 -232.59592 -232.59592 -0.86205339 0.70494094 -0.6697649 -2.6213362 -232.59592 0 1937400 -232.59592 -232.59592 0.46351172 0.83890705 -0.036475923 0.58810405 -232.59592 0 1937500 -232.59592 -232.59592 0.026587863 0.033052419 0.019484159 0.027227011 -232.59592 0 1937600 -232.59592 -232.59592 0.00017119887 0.00010974177 0.00012580957 0.00027804528 -232.59592 0 1937700 -232.59592 -232.59592 2.3533442e-06 1.2260296e-05 1.4853702e-05 -2.0053965e-05 -232.59592 0 1937800 -232.59592 -232.59592 -4.8697857e-09 8.1582493e-09 -7.8124449e-08 5.5356842e-08 -232.59592 0 1937900 -232.59592 -232.59592 -2.7758052e-09 1.3934564e-09 -2.4731424e-08 1.5010552e-08 -232.59592 0 1938000 -232.59592 -232.59592 -1.3351708e-09 -1.2966234e-09 -2.4808399e-09 -2.2804898e-10 -232.59592 0 1938017 -232.59592 -232.59592 2.623608e-09 3.6290424e-09 -3.0685682e-09 7.3103497e-09 -232.59592 0 Loop time of 12.4886 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.595827126 -232.595918334 -232.595918334 Force two-norm initial, final = 0.137548 1.92421e-11 Force max component initial, final = 0.128355 1.6015e-11 Final line search alpha, max atom move = 1 1.6015e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.292 | 11.292 | 11.292 | 0.0 | 90.42 Neigh | 0.14062 | 0.14062 | 0.14062 | 0.0 | 1.13 Comm | 0.28016 | 0.28016 | 0.28016 | 0.0 | 2.24 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.018183 | 0.018183 | 0.018183 | 0.0 | 0.15 Other | | 0.7572 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27637 ave 27637 max 27637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27637 Ave neighs/atom = 238.25 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 : 1938017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938017 -232.62546 -232.62546 -33.017176 36.746426 3.6346211 -139.43257 -232.62546 0 1938100 -232.62591 -232.62591 -2.461059 -0.58209874 -2.2811615 -4.5199169 -232.62591 0 1938200 -232.62592 -232.62592 0.02822203 -0.21551112 0.0050948218 0.29508239 -232.62592 0 1938300 -232.62592 -232.62592 -0.32320247 -0.43926391 -0.34292836 -0.18741513 -232.62592 0 1938400 -232.62592 -232.62592 0.16921014 0.45073387 -0.22057241 0.27746895 -232.62592 0 1938500 -232.62592 -232.62592 0.082756601 0.090860573 0.17192476 -0.014515529 -232.62592 0 1938600 -232.62592 -232.62592 0.065328286 0.13630068 -0.03704445 0.096728624 -232.62592 0 1938700 -232.62592 -232.62592 0.0036261422 0.0042544289 0.00099362875 0.0056303688 -232.62592 0 1938800 -232.62592 -232.62592 0.00083960854 0.00042252803 0.0012363466 0.00085995096 -232.62592 0 1938900 -232.62592 -232.62592 -3.3103541e-07 -1.2061986e-06 -1.8894714e-06 2.1025637e-06 -232.62592 0 1938989 -232.62592 -232.62592 -1.561563e-09 -1.6055231e-09 -4.1067592e-09 1.0275932e-09 -232.62592 0 Loop time of 13.1965 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.625455195 -232.62591865 -232.62591865 Force two-norm initial, final = 0.323041 3.14175e-11 Force max component initial, final = 0.305442 8.99547e-12 Final line search alpha, max atom move = 1 8.99547e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.78 | 11.78 | 11.78 | 0.0 | 89.27 Neigh | 0.22543 | 0.22543 | 0.22543 | 0.0 | 1.71 Comm | 0.39051 | 0.39051 | 0.39051 | 0.0 | 2.96 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.022429 | 0.022429 | 0.022429 | 0.0 | 0.17 Other | | 0.7776 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27637 ave 27637 max 27637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27637 Ave neighs/atom = 238.25 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 : 1938989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938989 -232.67215 -232.67215 -49.756712 61.086619 6.4302655 -216.78702 -232.67215 0 1939000 -232.67306 -232.67306 -8.6247015 13.986498 -16.38368 -23.476923 -232.67306 0 1939100 -232.67326 -232.67326 -0.60099984 -0.45657115 -0.64790452 -0.69852385 -232.67326 0 1939200 -232.67327 -232.67327 -0.004920521 0.078780527 0.19753411 -0.2910762 -232.67327 0 1939300 -232.67327 -232.67327 0.084646644 0.17063711 0.0727376 0.010565226 -232.67327 0 1939400 -232.67327 -232.67327 0.087361037 0.093772436 0.12476905 0.043541628 -232.67327 0 1939500 -232.67327 -232.67327 7.1785977e-05 -0.0001773887 0.00047054839 -7.7801756e-05 -232.67327 0 1939566 -232.67327 -232.67327 6.7337337e-06 1.3595945e-05 4.7590348e-07 6.1293527e-06 -232.67327 0 Loop time of 8.11377 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.672146562 -232.673267492 -232.673267492 Force two-norm initial, final = 0.504384 3.6473e-08 Force max component initial, final = 0.47484 2.97727e-08 Final line search alpha, max atom move = 1 2.97727e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0109 | 7.0109 | 7.0109 | 0.0 | 86.41 Neigh | 0.33653 | 0.33653 | 0.33653 | 0.0 | 4.15 Comm | 0.23263 | 0.23263 | 0.23263 | 0.0 | 2.87 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.01 Other | | 0.5323 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27619 ave 27619 max 27619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27619 Ave neighs/atom = 238.095 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 : 1939566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939566 -232.73589 -232.73589 -71.196443 76.801594 10.527993 -300.91892 -232.73589 0 1939600 -232.73784 -232.73784 -11.53437 -22.898189 -1.1670709 -10.53785 -232.73784 0 1939700 -232.738 -232.738 -0.42064335 -0.54166914 0.060293817 -0.78055472 -232.738 0 1939800 -232.738 -232.738 -0.44777939 -0.55349474 -0.93866898 0.14882557 -232.738 0 1939900 -232.738 -232.738 -0.021563156 0.41460553 -0.55393788 0.074642878 -232.738 0 1940000 -232.738 -232.738 0.094075899 0.028170093 0.16494644 0.089111164 -232.738 0 1940100 -232.738 -232.738 0.0041442163 -0.00056001976 0.0049523177 0.008040351 -232.738 0 1940200 -232.738 -232.738 0.0025487389 0.0021565454 0.0026981795 0.0027914917 -232.738 0 1940300 -232.738 -232.738 4.3453131e-08 -2.9357718e-07 2.1042656e-07 2.1351001e-07 -232.738 0 1940400 -232.738 -232.738 2.8174137e-08 -3.2214185e-08 9.5683749e-08 2.1052845e-08 -232.738 0 1940500 -232.738 -232.738 -1.5072959e-10 -6.2486916e-11 -8.4897966e-10 4.5927781e-10 -232.738 0 1940523 -232.738 -232.738 -2.0874953e-09 -2.4920406e-09 -1.3862756e-09 -2.3841698e-09 -232.738 0 Loop time of 13.2876 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.735893059 -232.738002179 -232.738002179 Force two-norm initial, final = 0.694908 1.09566e-11 Force max component initial, final = 0.659003 5.45565e-12 Final line search alpha, max atom move = 1 5.45565e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.479 | 11.479 | 11.479 | 0.0 | 86.39 Neigh | 0.58364 | 0.58364 | 0.58364 | 0.0 | 4.39 Comm | 0.39332 | 0.39332 | 0.39332 | 0.0 | 2.96 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.022354 | 0.022354 | 0.022354 | 0.0 | 0.17 Other | | 0.8087 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27639 ave 27639 max 27639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27639 Ave neighs/atom = 238.267 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1940523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940523 -232.81642 -232.81642 -86.458609 89.718463 15.90043 -364.99472 -232.81642 0 1940600 -232.81954 -232.81954 2.2512622 18.413282 -0.6955835 -10.963912 -232.81954 0 1940700 -232.81964 -232.81964 0.69706597 3.8130271 -1.4736969 -0.24813223 -232.81964 0 1940800 -232.81964 -232.81964 1.1221753 1.1914207 0.76985115 1.4052541 -232.81964 0 1940900 -232.81964 -232.81964 -0.098504031 -0.021953597 -0.25885441 -0.014704084 -232.81964 0 1941000 -232.81964 -232.81964 -0.034836569 -0.070394556 -0.00036225034 -0.033752901 -232.81964 0 1941100 -232.81964 -232.81964 -0.01488216 0.0035175665 -0.020824598 -0.027339449 -232.81964 0 1941200 -232.81964 -232.81964 -0.0061354798 -0.0085710865 -0.0020596617 -0.0077756913 -232.81964 0 1941300 -232.81964 -232.81964 -6.741984e-05 -8.118506e-05 -6.7661801e-05 -5.341266e-05 -232.81964 0 1941400 -232.81964 -232.81964 -1.7187603e-08 3.234923e-08 -2.2842972e-08 -6.1069066e-08 -232.81964 0 1941452 -232.81964 -232.81964 -4.7537636e-07 -6.9490106e-07 -3.5712202e-07 -3.74106e-07 -232.81964 0 Loop time of 13.2208 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 = -232.816416468 -232.819643353 -232.819643353 Force two-norm initial, final = 0.841972 1.90359e-09 Force max component initial, final = 0.799129 1.5208e-09 Final line search alpha, max atom move = 1 1.5208e-09 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.256 | 11.256 | 11.256 | 0.0 | 85.14 Neigh | 0.79658 | 0.79658 | 0.79658 | 0.0 | 6.03 Comm | 0.27763 | 0.27763 | 0.27763 | 0.0 | 2.10 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.018297 | 0.018297 | 0.018297 | 0.0 | 0.14 Other | | 0.8724 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27524 ave 27524 max 27524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27524 Ave neighs/atom = 237.276 Neighbor list builds = 158 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1941452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941452 -232.91299 -232.91299 -100.44279 100.93143 19.923112 -422.18291 -232.91299 0 1941500 -232.9173 -232.9173 -1.2870929 -4.712977 0.41366944 0.43802892 -232.9173 0 1941600 -232.91749 -232.91749 3.7865306 4.8942274 4.5024148 1.9629496 -232.91749 0 1941700 -232.9175 -232.9175 -0.45969488 -0.018994857 0.028688034 -1.3887778 -232.9175 0 1941800 -232.9175 -232.9175 -0.50997265 0.25703202 -0.010141794 -1.7768082 -232.9175 0 1941900 -232.9175 -232.9175 0.032500252 -0.26083864 0.22301769 0.13532171 -232.9175 0 1942000 -232.9175 -232.9175 -0.00026674999 -0.0013019065 0.0005120249 -1.0368363e-05 -232.9175 0 1942100 -232.9175 -232.9175 -0.00024700372 -0.00032916732 -0.00017481388 -0.00023702996 -232.9175 0 1942200 -232.9175 -232.9175 5.9823074e-08 3.0660779e-07 -2.5285996e-07 1.2572138e-07 -232.9175 0 1942300 -232.9175 -232.9175 2.9949221e-09 2.6145952e-09 8.4023354e-09 -2.0321642e-09 -232.9175 0 1942323 -232.9175 -232.9175 -1.5262576e-10 2.3011322e-09 5.1600758e-10 -3.2750171e-09 -232.9175 0 Loop time of 12.1935 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.912987051 -232.917499876 -232.917499876 Force two-norm initial, final = 0.973135 9.16663e-12 Force max component initial, final = 0.924056 7.16871e-12 Final line search alpha, max atom move = 1 7.16871e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.612 | 10.612 | 10.612 | 0.0 | 87.03 Neigh | 0.6372 | 0.6372 | 0.6372 | 0.0 | 5.23 Comm | 0.17708 | 0.17708 | 0.17708 | 0.0 | 1.45 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.022109 | 0.022109 | 0.022109 | 0.0 | 0.18 Other | | 0.745 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27555 ave 27555 max 27555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27555 Ave neighs/atom = 237.543 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 : 1942323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942323 -233.02422 -233.02422 -115.70513 103.16057 24.080675 -474.35663 -233.02422 0 1942400 -233.02996 -233.02996 3.6114871 0.24727003 -5.985383 16.572574 -233.02996 0 1942500 -233.03004 -233.03004 -0.92995054 -4.4679223 1.4558763 0.22219444 -233.03004 0 1942600 -233.03004 -233.03004 -0.17893167 -0.40608195 -0.017358393 -0.11335466 -233.03004 0 1942700 -233.03004 -233.03004 -0.13201279 -0.42043861 -0.099375284 0.12377552 -233.03004 0 1942727 -233.03004 -233.03004 0.0021663504 0.025092721 -0.014053776 -0.0045398934 -233.03004 0 Loop time of 6.11694 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.024222305 -233.030038321 -233.030038321 Force two-norm initial, final = 1.08893 8.30244e-05 Force max component initial, final = 1.03789 5.48724e-05 Final line search alpha, max atom move = 1 5.48724e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9515 | 4.9515 | 4.9515 | 0.0 | 80.95 Neigh | 0.75897 | 0.75897 | 0.75897 | 0.0 | 12.41 Comm | 0.068189 | 0.068189 | 0.068189 | 0.0 | 1.11 Output | 0.020564 | 0.020564 | 0.020564 | 0.0 | 0.34 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.01 Other | | 0.3169 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27571 ave 27571 max 27571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27571 Ave neighs/atom = 237.681 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942727 -233.14788 -233.14788 -127.26653 100.94447 35.97543 -518.71947 -233.14788 0 1942800 -233.15477 -233.15477 -10.659132 -12.061902 -27.224967 7.3094728 -233.15477 0 1942900 -233.15492 -233.15492 -0.47783981 3.8322204 -1.4593067 -3.8064331 -233.15492 0 1943000 -233.15492 -233.15492 0.18831038 -0.40964 0.25369815 0.72087299 -233.15492 0 1943100 -233.15492 -233.15492 -0.10404592 -0.20362086 -0.051009305 -0.057507591 -233.15492 0 1943200 -233.15492 -233.15492 -0.0048504552 -0.0084470701 0.00015132701 -0.0062556225 -233.15492 0 1943300 -233.15492 -233.15492 0.00018151879 -0.0003815663 0.00017391131 0.00075221135 -233.15492 0 1943400 -233.15492 -233.15492 1.9541296e-06 9.0025318e-06 6.9900907e-06 -1.0130234e-05 -233.15492 0 1943500 -233.15492 -233.15492 9.842772e-08 9.8541686e-08 1.014113e-07 9.5330178e-08 -233.15492 0 1943600 -233.15492 -233.15492 3.7535401e-09 2.5311031e-09 5.4106503e-09 3.3188668e-09 -233.15492 0 1943700 -233.15492 -233.15492 -5.9066448e-09 1.2346987e-09 -9.8725264e-09 -9.0821069e-09 -233.15492 0 1943726 -233.15492 -233.15492 2.0468632e-10 -1.1160945e-09 -2.658521e-09 4.3886744e-09 -233.15492 0 Loop time of 14.033 on 1 procs for 999 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.147880684 -233.154920351 -233.154920351 Force two-norm initial, final = 1.18656 1.21081e-11 Force max component initial, final = 1.13451 9.59979e-12 Final line search alpha, max atom move = 1 9.59979e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.905 | 11.905 | 11.905 | 0.0 | 84.83 Neigh | 0.72533 | 0.72533 | 0.72533 | 0.0 | 5.17 Comm | 0.36153 | 0.36153 | 0.36153 | 0.0 | 2.58 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.0020142 | 0.0020142 | 0.0020142 | 0.0 | 0.01 Other | | 1.039 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27577 ave 27577 max 27577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27577 Ave neighs/atom = 237.733 Neighbor list builds = 133 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 : 1943726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943726 -233.2806 -233.2806 -130.6423 95.345041 48.861626 -536.13357 -233.2806 0 1943800 -233.28825 -233.28825 -13.690623 -30.426133 -14.590185 3.9444502 -233.28825 0 1943900 -233.28845 -233.28845 1.3224876 1.1823514 1.3023423 1.482769 -233.28845 0 1944000 -233.28847 -233.28847 0.096879244 1.3597637 -1.7495787 0.68045275 -233.28847 0 1944100 -233.28847 -233.28847 -0.21984278 -0.94834459 0.252283 0.036533246 -233.28847 0 1944200 -233.28847 -233.28847 0.024004099 0.048344667 0.018789946 0.0048776848 -233.28847 0 1944300 -233.28847 -233.28847 -0.0001294533 -9.1888569e-05 -8.090805e-05 -0.00021556327 -233.28847 0 1944400 -233.28847 -233.28847 -1.3851825e-07 -1.757136e-05 -3.2235391e-05 4.9391196e-05 -233.28847 0 1944500 -233.28847 -233.28847 2.7043547e-07 2.6816931e-07 2.7492585e-07 2.6821125e-07 -233.28847 0 1944527 -233.28847 -233.28847 -4.8760143e-09 -7.0629593e-09 -5.667786e-09 -1.8972977e-09 -233.28847 0 Loop time of 11.7421 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.280598619 -233.288466574 -233.288466574 Force two-norm initial, final = 1.22562 4.08754e-11 Force max component initial, final = 1.17211 1.54318e-11 Final line search alpha, max atom move = 1 1.54318e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6801 | 9.6801 | 9.6801 | 0.0 | 82.44 Neigh | 1.1219 | 1.1219 | 1.1219 | 0.0 | 9.55 Comm | 0.29435 | 0.29435 | 0.29435 | 0.0 | 2.51 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.0016444 | 0.0016444 | 0.0016444 | 0.0 | 0.01 Other | | 0.6438 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27565 ave 27565 max 27565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27565 Ave neighs/atom = 237.629 Neighbor list builds = 204 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1944527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944527 -233.41737 -233.41737 -130.61199 80.29957 64.785936 -536.92149 -233.41737 0 1944600 -233.42514 -233.42514 -12.31616 -20.547079 0.49308035 -16.894482 -233.42514 0 1944700 -233.42546 -233.42546 -4.9960138 5.8754893 -17.545791 -3.3177397 -233.42546 0 1944800 -233.42548 -233.42548 0.020266197 -0.061463149 -0.071839667 0.19410141 -233.42548 0 1944900 -233.42548 -233.42548 -0.010614146 -0.011181314 -0.0095033425 -0.011157782 -233.42548 0 1945000 -233.42548 -233.42548 1.1418583e-05 -1.0472193e-05 0.00025254257 -0.00020781463 -233.42548 0 1945100 -233.42548 -233.42548 8.7127643e-05 0.00012373437 -3.1580575e-05 0.00016922914 -233.42548 0 1945200 -233.42548 -233.42548 4.4830313e-08 -1.2544815e-07 5.188452e-08 2.0805456e-07 -233.42548 0 1945300 -233.42548 -233.42548 -6.9511436e-09 -1.1139422e-08 -2.4260431e-08 1.4546422e-08 -233.42548 0 1945361 -233.42548 -233.42548 1.2573908e-09 9.2560802e-09 -4.3054899e-09 -1.1784179e-09 -233.42548 0 Loop time of 12.1037 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 = -233.41737188 -233.425481339 -233.425481339 Force two-norm initial, final = 1.22616 2.30796e-11 Force max component initial, final = 1.17335 2.02154e-11 Final line search alpha, max atom move = 1 2.02154e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9741 | 9.9741 | 9.9741 | 0.0 | 82.40 Neigh | 1.0028 | 1.0028 | 1.0028 | 0.0 | 8.28 Comm | 0.31105 | 0.31105 | 0.31105 | 0.0 | 2.57 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.022066 | 0.022066 | 0.022066 | 0.0 | 0.18 Other | | 0.7934 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27601 ave 27601 max 27601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27601 Ave neighs/atom = 237.94 Neighbor list builds = 176 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 : 1945361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945361 -233.55167 -233.55167 -126.13873 52.268502 87.136335 -517.82102 -233.55167 0 1945400 -233.55833 -233.55833 -52.368947 -39.19084 -27.750829 -90.165173 -233.55833 0 1945500 -233.55917 -233.55917 -23.310532 -24.754199 -24.634585 -20.542813 -233.55917 0 1945600 -233.55936 -233.55936 -1.2441933 -3.6228909 -0.79389537 0.68420627 -233.55936 0 1945700 -233.55936 -233.55936 0.74062068 0.83044674 0.2196305 1.1717848 -233.55936 0 1945800 -233.55936 -233.55936 -0.1550819 -0.17011138 -0.1790856 -0.11604871 -233.55936 0 1945900 -233.55936 -233.55936 -0.15302646 -0.19714544 -0.13313456 -0.12879938 -233.55936 0 1946000 -233.55936 -233.55936 -0.085555098 -0.16641374 -0.0099212847 -0.080330272 -233.55936 0 1946100 -233.55936 -233.55936 -0.11637668 -0.1860351 -0.085202967 -0.077891962 -233.55936 0 1946200 -233.55936 -233.55936 -0.0024177477 -0.00045143307 -0.0030918654 -0.0037099446 -233.55936 0 1946300 -233.55936 -233.55936 -0.00052178128 -0.0049775323 0.003309961 0.00010222748 -233.55936 0 1946400 -233.55936 -233.55936 6.8816955e-05 6.8903087e-05 4.9774103e-05 8.7773675e-05 -233.55936 0 1946500 -233.55936 -233.55936 -1.0705608e-08 1.7972062e-08 -2.450118e-08 -2.5587707e-08 -233.55936 0 1946600 -233.55936 -233.55936 -6.1452284e-09 -1.190622e-08 -7.9593407e-09 1.4298752e-09 -233.55936 0 1946700 -233.55936 -233.55936 1.4332744e-08 1.7510558e-08 1.3656719e-08 1.1830955e-08 -233.55936 0 1946745 -233.55936 -233.55936 4.3570683e-10 2.2302036e-10 2.0609751e-11 1.0634904e-09 -233.55936 0 Loop time of 20.1663 on 1 procs for 1384 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.551667826 -233.559359053 -233.559359053 Force two-norm initial, final = 1.18332 3.16673e-12 Force max component initial, final = 1.13115 2.32363e-12 Final line search alpha, max atom move = 1 2.32363e-12 Iterations, force evaluations = 1384 2768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.82 | 16.82 | 16.82 | 0.0 | 83.41 Neigh | 1.6456 | 1.6456 | 1.6456 | 0.0 | 8.16 Comm | 0.52944 | 0.52944 | 0.52944 | 0.0 | 2.63 Output | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.00 Modify | 0.023167 | 0.023167 | 0.023167 | 0.0 | 0.11 Other | | 1.147 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27606 ave 27606 max 27606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27606 Ave neighs/atom = 237.983 Neighbor list builds = 298 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 : 1946745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946745 -233.67577 -233.67577 -114.67831 13.604745 109.23132 -466.87101 -233.67577 0 1946800 -233.68181 -233.68181 28.369008 58.032796 -4.087193 31.16142 -233.68181 0 1946900 -233.68214 -233.68214 -6.0676523 -3.37162 -10.170553 -4.6607835 -233.68214 0 1947000 -233.68216 -233.68216 -0.53808145 -2.6264117 1.0931286 -0.08096125 -233.68216 0 1947100 -233.68217 -233.68217 -0.034467625 -0.21327961 0.061725735 0.048151005 -233.68217 0 1947200 -233.68217 -233.68217 0.0020590843 0.00041436789 0.0048604628 0.00090242224 -233.68217 0 1947300 -233.68217 -233.68217 1.6385753e-06 2.6844972e-05 4.0953643e-05 -6.288289e-05 -233.68217 0 1947400 -233.68217 -233.68217 3.3794085e-09 3.6305536e-06 -3.1774627e-06 -4.4295265e-07 -233.68217 0 1947500 -233.68217 -233.68217 -2.6647985e-09 -1.5575132e-09 -5.0583241e-09 -1.3785583e-09 -233.68217 0 1947600 -233.68217 -233.68217 4.9540796e-08 4.7505527e-08 8.1733674e-08 1.9383188e-08 -233.68217 0 1947632 -233.68217 -233.68217 6.0615885e-09 1.5011587e-08 4.5886227e-09 -1.4154439e-09 -233.68217 0 Loop time of 12.7989 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 = -233.675766964 -233.682165258 -233.682165258 Force two-norm initial, final = 1.07556 3.48673e-11 Force max component initial, final = 1.01948 3.27657e-11 Final line search alpha, max atom move = 1 3.27657e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.644 | 10.644 | 10.644 | 0.0 | 83.17 Neigh | 0.98419 | 0.98419 | 0.98419 | 0.0 | 7.69 Comm | 0.37125 | 0.37125 | 0.37125 | 0.0 | 2.90 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.022227 | 0.022227 | 0.022227 | 0.0 | 0.17 Other | | 0.7766 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27619 ave 27619 max 27619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27619 Ave neighs/atom = 238.095 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 : 1947632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947632 -233.78103 -233.78103 -98.322553 -35.385941 130.16093 -389.74265 -233.78103 0 1947700 -233.78538 -233.78538 3.4058381 32.36432 0.73723827 -22.884044 -233.78538 0 1947800 -233.78558 -233.78558 -10.462772 -9.6296148 -19.909985 -1.8487161 -233.78558 0 1947900 -233.78558 -233.78558 -0.19392734 0.12140786 -0.23044813 -0.47274176 -233.78558 0 1948000 -233.78558 -233.78558 0.31283141 -0.15566372 0.2297242 0.86443374 -233.78558 0 1948100 -233.78558 -233.78558 -0.025292272 0.0045524851 -0.0047911926 -0.075638108 -233.78558 0 1948200 -233.78558 -233.78558 -0.00037545619 -0.0003670843 -0.00018928652 -0.00056999773 -233.78558 0 1948258 -233.78558 -233.78558 -1.7829822e-05 -3.8922257e-05 8.5101927e-05 -9.9669138e-05 -233.78558 0 Loop time of 9.18438 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.781025986 -233.785584106 -233.785584106 Force two-norm initial, final = 0.923631 3.0674e-07 Force max component initial, final = 0.850785 2.17615e-07 Final line search alpha, max atom move = 1 2.17615e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5634 | 7.5634 | 7.5634 | 0.0 | 82.35 Neigh | 0.70796 | 0.70796 | 0.70796 | 0.0 | 7.71 Comm | 0.26974 | 0.26974 | 0.26974 | 0.0 | 2.94 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 0.01 Other | | 0.6418 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27623 ave 27623 max 27623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27623 Ave neighs/atom = 238.129 Neighbor list builds = 156 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1948258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948258 -233.86007 -233.86007 -76.564681 -91.278079 152.79858 -291.21455 -233.86007 0 1948300 -233.86255 -233.86255 6.5359794 3.0754569 11.164647 5.3678338 -233.86255 0 1948400 -233.86266 -233.86266 0.42177632 0.95821216 0.74580537 -0.43868858 -233.86266 0 1948500 -233.86268 -233.86268 -2.067498 -1.9351879 -3.3484499 -0.91885616 -233.86268 0 1948600 -233.86268 -233.86268 -0.60444817 -0.41385878 -1.2101968 -0.18928893 -233.86268 0 1948700 -233.86268 -233.86268 -0.0080494205 -0.028439737 0.0092544695 -0.0049629936 -233.86268 0 1948739 -233.86268 -233.86268 0.0050038211 0.026046761 -0.025334035 0.014298737 -233.86268 0 Loop time of 6.96906 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.860073225 -233.862677978 -233.862677978 Force two-norm initial, final = 0.760812 8.69611e-05 Force max component initial, final = 0.63554 5.68388e-05 Final line search alpha, max atom move = 1 5.68388e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9019 | 5.9019 | 5.9019 | 0.0 | 84.69 Neigh | 0.44145 | 0.44145 | 0.44145 | 0.0 | 6.33 Comm | 0.19285 | 0.19285 | 0.19285 | 0.0 | 2.77 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.01 Other | | 0.4316 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27623 ave 27623 max 27623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27623 Ave neighs/atom = 238.129 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 : 1948739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948739 -233.90836 -233.90836 -47.429911 -138.96482 173.27675 -176.60167 -233.90836 0 1948800 -233.90936 -233.90936 -5.5085619 -8.6821664 -2.2612174 -5.5823019 -233.90936 0 1948900 -233.90941 -233.90941 0.95843766 0.97456005 1.2272223 0.67353066 -233.90941 0 1949000 -233.90942 -233.90942 0.22203714 0.1141653 0.10278425 0.44916187 -233.90942 0 1949100 -233.90942 -233.90942 0.00053948562 0.0030786901 0.0098982686 -0.011358502 -233.90942 0 1949200 -233.90942 -233.90942 6.3729793e-05 1.7136543e-05 0.00020732673 -3.3273897e-05 -233.90942 0 1949201 -233.90942 -233.90942 4.8727964e-05 0.0025865719 -0.0042942775 0.0018538895 -233.90942 0 Loop time of 6.86009 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.908360784 -233.909415301 -233.909415301 Force two-norm initial, final = 0.626513 1.18342e-05 Force max component initial, final = 0.385338 9.36596e-06 Final line search alpha, max atom move = 1 9.36596e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5309 | 5.5309 | 5.5309 | 0.0 | 80.62 Neigh | 0.69002 | 0.69002 | 0.69002 | 0.0 | 10.06 Comm | 0.10763 | 0.10763 | 0.10763 | 0.0 | 1.57 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.01 Other | | 0.5304 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27644 ave 27644 max 27644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27644 Ave neighs/atom = 238.31 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 : 1949201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949201 -233.92559 -233.92559 -16.152079 -173.9806 186.84838 -61.324015 -233.92559 0 1949300 -233.92585 -233.92585 -0.12306121 -0.54180098 -1.8420979 2.0147153 -233.92585 0 1949400 -233.92586 -233.92586 -0.088757999 0.014233354 0.14082603 -0.42133338 -233.92586 0 1949500 -233.92586 -233.92586 0.05060068 0.13987835 0.040021886 -0.028098191 -233.92586 0 1949600 -233.92586 -233.92586 -0.001999494 -0.0018396384 0.024514088 -0.028672932 -233.92586 0 1949700 -233.92586 -233.92586 0.0023849588 -0.0055906437 -0.068582391 0.081327911 -233.92586 0 1949800 -233.92586 -233.92586 0.0023523028 0.0037642234 0.0022616216 0.0010310635 -233.92586 0 1949900 -233.92586 -233.92586 3.9092327e-06 -4.3471411e-06 -1.5928699e-05 3.2003538e-05 -233.92586 0 1950000 -233.92586 -233.92586 1.9676048e-07 1.3773359e-07 1.9697139e-07 2.5557646e-07 -233.92586 0 1950093 -233.92586 -233.92586 2.6198579e-08 3.8138558e-08 3.4689143e-08 5.768037e-09 -233.92586 0 Loop time of 12.0853 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 = -233.925587718 -233.925855975 -233.925855975 Force two-norm initial, final = 0.574039 1.15259e-10 Force max component initial, final = 0.40765 8.32296e-11 Final line search alpha, max atom move = 1 8.32296e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.744 | 10.744 | 10.744 | 0.0 | 88.90 Neigh | 0.20796 | 0.20796 | 0.20796 | 0.0 | 1.72 Comm | 0.14498 | 0.14498 | 0.14498 | 0.0 | 1.20 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.0018165 | 0.0018165 | 0.0018165 | 0.0 | 0.02 Other | | 0.9863 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27660 ave 27660 max 27660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27660 Ave neighs/atom = 238.448 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 : 1950093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950093 -233.91595 -233.91595 9.951498 -198.53641 191.01106 37.379838 -233.91595 0 1950100 -233.91613 -233.91613 0.49142628 0.49464154 0.2941885 0.6854488 -233.91613 0 1950200 -233.91615 -233.91615 0.19493979 0.073982874 0.051442683 0.45939381 -233.91615 0 1950300 -233.91615 -233.91615 -0.33066044 0.59312032 -0.75157561 -0.83352603 -233.91615 0 1950400 -233.91615 -233.91615 -0.20817236 0.019977494 -0.32477419 -0.31972037 -233.91615 0 1950500 -233.91615 -233.91615 0.029185713 0.064594282 0.0015772819 0.021385575 -233.91615 0 1950600 -233.91615 -233.91615 0.0019281947 -0.0017536285 0.02121731 -0.013679098 -233.91615 0 1950700 -233.91615 -233.91615 0.00037118254 0.0004568393 0.00016423548 0.00049247285 -233.91615 0 1950800 -233.91615 -233.91615 -2.7822052e-07 -2.045301e-07 -4.8387334e-07 -1.4625811e-07 -233.91615 0 1950900 -233.91615 -233.91615 -2.3502273e-09 -7.1057757e-09 2.755223e-08 -2.7497136e-08 -233.91615 0 1950997 -233.91615 -233.91615 -2.0427048e-09 -3.3703675e-09 -2.2570118e-11 -2.7351767e-09 -233.91615 0 Loop time of 12.0751 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.915945151 -233.916151164 -233.916151164 Force two-norm initial, final = 0.607037 1.01091e-11 Force max component initial, final = 0.433133 7.35569e-12 Final line search alpha, max atom move = 1 7.35569e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.97 | 10.97 | 10.97 | 0.0 | 90.85 Neigh | 0.11167 | 0.11167 | 0.11167 | 0.0 | 0.92 Comm | 0.17955 | 0.17955 | 0.17955 | 0.0 | 1.49 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0018342 | 0.0018342 | 0.0018342 | 0.0 | 0.02 Other | | 0.812 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27659 ave 27659 max 27659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27659 Ave neighs/atom = 238.44 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 : 1950997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950997 -233.92094 -233.92094 -4.7768093 -0.10611974 3.9664108 -18.190719 -233.92094 0 1951000 -233.92095 -233.92095 0.34197896 5.2135309 -20.041329 15.853735 -233.92095 0 1951100 -233.92095 -233.92095 0.91432295 0.66854181 0.71609542 1.3583316 -233.92095 0 1951200 -233.92095 -233.92095 -0.11033908 -0.33605361 -0.47208832 0.47712468 -233.92095 0 1951300 -233.92095 -233.92095 -0.071511468 -0.11950476 -0.25525474 0.1602251 -233.92095 0 1951400 -233.92095 -233.92095 -0.0026710196 -0.0036916188 -0.0067782193 0.0024567793 -233.92095 0 1951495 -233.92095 -233.92095 -0.0013855293 0.001102647 -0.0014710044 -0.0037882306 -233.92095 0 Loop time of 6.63653 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.920944363 -233.920954335 -233.920954335 Force two-norm initial, final = 0.0417878 9.97763e-06 Force max component initial, final = 0.0396863 8.2648e-06 Final line search alpha, max atom move = 1 8.2648e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0639 | 6.0639 | 6.0639 | 0.0 | 91.37 Neigh | 0.044284 | 0.044284 | 0.044284 | 0.0 | 0.67 Comm | 0.14487 | 0.14487 | 0.14487 | 0.0 | 2.18 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.00 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.01 Other | | 0.3823 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 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 : 1951495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951495 -233.89224 -233.89224 28.956481 -207.73703 186.65438 107.95209 -233.89224 0 1951500 -233.89261 -233.89261 -29.212775 -0.54994519 3.1123138 -90.200695 -233.89261 0 1951600 -233.89273 -233.89273 0.076063121 -0.063128232 1.6011266 -1.309809 -233.89273 0 1951700 -233.89273 -233.89273 0.69783885 -0.053151288 2.3185387 -0.17187089 -233.89273 0 1951800 -233.89273 -233.89273 -0.16643394 -0.66620552 0.25355739 -0.086653683 -233.89273 0 1951900 -233.89273 -233.89273 0.020701335 0.016812566 0.023516808 0.021774631 -233.89273 0 1951938 -233.89273 -233.89273 -0.0079183086 0.0019217803 -0.018495874 -0.0071808326 -233.89273 0 Loop time of 6.13692 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.892243085 -233.892733488 -233.892733488 Force two-norm initial, final = 0.655861 4.80121e-05 Force max component initial, final = 0.453211 4.03418e-05 Final line search alpha, max atom move = 1 4.03418e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2941 | 5.2941 | 5.2941 | 0.0 | 86.27 Neigh | 0.2743 | 0.2743 | 0.2743 | 0.0 | 4.47 Comm | 0.18165 | 0.18165 | 0.18165 | 0.0 | 2.96 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.01 Other | | 0.3858 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27812 ave 27812 max 27812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27812 Ave neighs/atom = 239.759 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 : 1951938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951938 -233.85222 -233.85222 40.230898 -203.34656 171.56887 152.47039 -233.85222 0 1952000 -233.85299 -233.85299 2.43445 10.389809 -1.4268767 -1.6595825 -233.85299 0 1952100 -233.85301 -233.85301 -0.27195542 -0.453666 -0.21308163 -0.14911865 -233.85301 0 1952200 -233.85301 -233.85301 -0.25625126 -0.31386304 -0.54762164 0.092730897 -233.85301 0 1952300 -233.85301 -233.85301 -0.052785759 0.13335811 -0.1978299 -0.093885489 -233.85301 0 1952400 -233.85301 -233.85301 -0.0075744838 -0.034919363 0.0077713006 0.004424611 -233.85301 0 1952500 -233.85301 -233.85301 -0.00029296906 0.0011616567 -0.0010281096 -0.0010124543 -233.85301 0 1952600 -233.85301 -233.85301 -0.00010110776 -0.00011027251 -9.1030431e-05 -0.00010202034 -233.85301 0 1952700 -233.85301 -233.85301 -3.7222504e-06 -4.2277593e-06 -3.2609081e-06 -3.6780838e-06 -233.85301 0 1952800 -233.85301 -233.85301 2.6945168e-09 2.6663513e-09 3.3694177e-09 2.0477815e-09 -233.85301 0 1952828 -233.85301 -233.85301 2.6014815e-10 1.5294685e-09 -1.2343821e-09 4.8535801e-10 -233.85301 0 Loop time of 12.1494 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.852220444 -233.853008667 -233.853008667 Force two-norm initial, final = 0.67404 7.36377e-12 Force max component initial, final = 0.443662 3.33847e-12 Final line search alpha, max atom move = 1 3.33847e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.53 | 10.53 | 10.53 | 0.0 | 86.67 Neigh | 0.34624 | 0.34624 | 0.34624 | 0.0 | 2.85 Comm | 0.25519 | 0.25519 | 0.25519 | 0.0 | 2.10 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0018625 | 0.0018625 | 0.0018625 | 0.0 | 0.02 Other | | 1.016 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27798 ave 27798 max 27798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27798 Ave neighs/atom = 239.638 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 : 1952828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952828 -233.80866 -233.80866 40.87288 -190.14678 147.92173 164.84369 -233.80866 0 1952900 -233.80952 -233.80952 -6.223506 -12.312659 3.0989266 -9.4567853 -233.80952 0 1953000 -233.80953 -233.80953 0.53430396 0.93855256 -0.012792675 0.67715201 -233.80953 0 1953100 -233.80953 -233.80953 -0.20530248 -0.15855791 -0.7513328 0.29398327 -233.80953 0 1953200 -233.80953 -233.80953 0.055224016 0.18865578 -0.095400636 0.072416902 -233.80953 0 1953300 -233.80953 -233.80953 -0.015039187 -0.018674519 -0.013265592 -0.013177448 -233.80953 0 1953400 -233.80953 -233.80953 -0.0010084251 -0.0017301625 -0.00072366748 -0.00057144532 -233.80953 0 1953500 -233.80953 -233.80953 -0.0005694891 -0.0011567406 -0.000289417 -0.00026230973 -233.80953 0 1953600 -233.80953 -233.80953 5.2906256e-08 -1.833765e-06 -9.7087144e-07 2.9633552e-06 -233.80953 0 1953700 -233.80953 -233.80953 5.6994119e-10 5.746661e-09 2.7185267e-09 -6.7553641e-09 -233.80953 0 1953704 -233.80953 -233.80953 -2.4480857e-10 -4.3690641e-09 -2.4321097e-11 3.6589594e-09 -233.80953 0 Loop time of 11.9374 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 = -233.808656508 -233.809531373 -233.809531373 Force two-norm initial, final = 0.643193 1.45041e-11 Force max component initial, final = 0.414901 9.53717e-12 Final line search alpha, max atom move = 1 9.53717e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.537 | 10.537 | 10.537 | 0.0 | 88.27 Neigh | 0.35338 | 0.35338 | 0.35338 | 0.0 | 2.96 Comm | 0.33928 | 0.33928 | 0.33928 | 0.0 | 2.84 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.022136 | 0.022136 | 0.022136 | 0.0 | 0.19 Other | | 0.6852 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27814 ave 27814 max 27814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27814 Ave neighs/atom = 239.776 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 : 1953704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953704 -233.76792 -233.76792 39.975577 -158.68308 125.12005 153.48976 -233.76792 0 1953800 -233.76866 -233.76866 -2.1202158 -1.3673435 -2.8009259 -2.1923779 -233.76866 0 1953900 -233.76867 -233.76867 -0.14402776 -0.09395736 -0.46337061 0.1252447 -233.76867 0 1954000 -233.76867 -233.76867 0.0069379847 -0.32173216 -0.21558037 0.55812649 -233.76867 0 1954100 -233.76867 -233.76867 -0.2009748 -0.24500743 -0.087829375 -0.2700876 -233.76867 0 1954200 -233.76867 -233.76867 0.014554047 0.0073937061 -0.0008290338 0.037097469 -233.76867 0 1954300 -233.76867 -233.76867 -0.0001856743 -0.0077844188 0.0050162624 0.0022111335 -233.76867 0 1954395 -233.76867 -233.76867 -0.0014125301 -0.0025329591 0.0004239202 -0.0021285514 -233.76867 0 Loop time of 9.78339 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.767920601 -233.768673249 -233.768673249 Force two-norm initial, final = 0.560179 1.06639e-05 Force max component initial, final = 0.346281 5.52936e-06 Final line search alpha, max atom move = 1 5.52936e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3199 | 8.3199 | 8.3199 | 0.0 | 85.04 Neigh | 0.66756 | 0.66756 | 0.66756 | 0.0 | 6.82 Comm | 0.20649 | 0.20649 | 0.20649 | 0.0 | 2.11 Output | 0.020637 | 0.020637 | 0.020637 | 0.0 | 0.21 Modify | 0.0014076 | 0.0014076 | 0.0014076 | 0.0 | 0.01 Other | | 0.5674 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27853 ave 27853 max 27853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27853 Ave neighs/atom = 240.112 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 : 1954395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954395 -233.73463 -233.73463 38.458262 -114.40567 95.551793 134.22866 -233.73463 0 1954400 -233.73497 -233.73497 -9.1247309 -75.480994 28.819582 19.287219 -233.73497 0 1954500 -233.73515 -233.73515 -3.5679106 -5.7092185 -4.4234488 -0.5710645 -233.73515 0 1954600 -233.73515 -233.73515 -0.025830121 -0.33523792 0.10025707 0.15749049 -233.73515 0 1954700 -233.73515 -233.73515 0.0038138667 -0.17028275 -0.048771117 0.23049547 -233.73515 0 1954800 -233.73515 -233.73515 -0.0076036975 -0.12439136 0.084122657 0.017457613 -233.73515 0 1954900 -233.73515 -233.73515 -0.0054048806 -0.0021775444 -0.0055938506 -0.0084432467 -233.73515 0 1954982 -233.73515 -233.73515 -4.0317926e-05 0.00010167292 -0.00013813641 -8.4490292e-05 -233.73515 0 Loop time of 8.04712 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 = -233.734627292 -233.735153398 -233.735153398 Force two-norm initial, final = 0.44339 7.20015e-07 Force max component initial, final = 0.292944 3.01464e-07 Final line search alpha, max atom move = 1 3.01464e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1228 | 7.1228 | 7.1228 | 0.0 | 88.51 Neigh | 0.21131 | 0.21131 | 0.21131 | 0.0 | 2.63 Comm | 0.22139 | 0.22139 | 0.22139 | 0.0 | 2.75 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.01 Other | | 0.4903 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27837 ave 27837 max 27837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27837 Ave neighs/atom = 239.974 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 : 1954982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954982 -233.71193 -233.71193 21.484288 -77.948271 58.386294 84.01484 -233.71193 0 1955000 -233.71213 -233.71213 -3.9989027 11.978453 -23.428817 -0.54634464 -233.71213 0 1955100 -233.71216 -233.71216 -0.5670363 -0.89538011 -0.73381568 -0.071913095 -233.71216 0 1955200 -233.71216 -233.71216 0.24435095 0.34098293 0.42800642 -0.035936493 -233.71216 0 1955300 -233.71216 -233.71216 -0.16914287 -0.1955237 -0.52840802 0.21650313 -233.71216 0 1955400 -233.71216 -233.71216 -0.0095890344 -0.0092654372 -0.01218105 -0.0073206158 -233.71216 0 1955500 -233.71216 -233.71216 0.00051606608 0.00024327585 -0.001097483 0.0024024054 -233.71216 0 1955533 -233.71216 -233.71216 -0.0002849062 0.00068946285 -0.00031773979 -0.0012264416 -233.71216 0 Loop time of 7.55738 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.711930184 -233.712160188 -233.712160188 Force two-norm initial, final = 0.284757 3.16679e-06 Force max component initial, final = 0.183373 2.67676e-06 Final line search alpha, max atom move = 1 2.67676e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7036 | 6.7036 | 6.7036 | 0.0 | 88.70 Neigh | 0.17426 | 0.17426 | 0.17426 | 0.0 | 2.31 Comm | 0.23936 | 0.23936 | 0.23936 | 0.0 | 3.17 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.01 Other | | 0.4388 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27859 ave 27859 max 27859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27859 Ave neighs/atom = 240.164 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 : 1955533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955533 -233.70162 -233.70162 9.386809 -37.06078 25.003379 40.217828 -233.70162 0 1955600 -233.70168 -233.70168 -0.23718089 -0.26139832 -0.23763449 -0.21250988 -233.70168 0 1955700 -233.70168 -233.70168 0.083895551 -0.020406197 0.14867228 0.12342056 -233.70168 0 1955800 -233.70168 -233.70168 -0.4876378 -0.46378508 -0.5420235 -0.45710483 -233.70168 0 1955900 -233.70168 -233.70168 -0.037137182 -0.041207859 -0.036082351 -0.034121335 -233.70168 0 1955982 -233.70168 -233.70168 -0.00052317249 -0.00049326175 -0.00064777806 -0.00042847766 -233.70168 0 Loop time of 6.11221 on 1 procs for 449 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 = -233.701623719 -233.701677665 -233.701677665 Force two-norm initial, final = 0.133212 2.04378e-06 Force max component initial, final = 0.0877853 1.41392e-06 Final line search alpha, max atom move = 1 1.41392e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4691 | 5.4691 | 5.4691 | 0.0 | 89.48 Neigh | 0.075119 | 0.075119 | 0.075119 | 0.0 | 1.23 Comm | 0.098413 | 0.098413 | 0.098413 | 0.0 | 1.61 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.01 Other | | 0.4686 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27857 ave 27857 max 27857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27857 Ave neighs/atom = 240.147 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 : 1955982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955982 -233.70489 -233.70489 1.9251511 20.012078 -6.5008765 -7.7357485 -233.70489 0 1956000 -233.7049 -233.7049 -2.0459782 -2.8571441 -0.22059157 -3.0601988 -233.7049 0 1956100 -233.7049 -233.7049 0.24481402 0.15434129 0.41087369 0.16922707 -233.7049 0 1956200 -233.7049 -233.7049 0.13350424 0.33453922 0.10073438 -0.034760872 -233.7049 0 1956300 -233.7049 -233.7049 0.01130689 -0.013626959 0.038576659 0.0089709695 -233.7049 0 1956400 -233.7049 -233.7049 -0.00025722371 -0.0061326833 -0.0076442441 0.013005256 -233.7049 0 1956500 -233.7049 -233.7049 -3.8097911e-07 -1.8333815e-07 1.2012848e-07 -1.0797277e-06 -233.7049 0 1956600 -233.7049 -233.7049 -7.4417708e-09 -1.8290877e-08 -1.4227059e-08 1.0192624e-08 -233.7049 0 1956689 -233.7049 -233.7049 -5.1992862e-10 -4.9936096e-11 -8.418789e-10 -6.6797087e-10 -233.7049 0 Loop time of 9.42758 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 = -233.704890787 -233.704898444 -233.704898444 Force two-norm initial, final = 0.0497541 3.01106e-12 Force max component initial, final = 0.0436823 1.83768e-12 Final line search alpha, max atom move = 1 1.83768e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5823 | 8.5823 | 8.5823 | 0.0 | 91.03 Neigh | 0.046233 | 0.046233 | 0.046233 | 0.0 | 0.49 Comm | 0.21669 | 0.21669 | 0.21669 | 0.0 | 2.30 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.001457 | 0.001457 | 0.001457 | 0.0 | 0.02 Other | | 0.5807 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27879 ave 27879 max 27879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27879 Ave neighs/atom = 240.336 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 : 1956689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956689 -233.7214 -233.7214 -13.646688 57.555324 -39.575956 -58.91943 -233.7214 0 1956700 -233.72149 -233.72149 1.6823894 -2.9872261 20.933519 -12.899124 -233.72149 0 1956800 -233.72151 -233.72151 -0.27184653 0.74956171 -1.1039238 -0.4611775 -233.72151 0 1956900 -233.72151 -233.72151 0.026713114 0.059607853 -0.081492082 0.10202357 -233.72151 0 1957000 -233.72151 -233.72151 -0.14362592 -0.061944393 -0.19209985 -0.17683352 -233.72151 0 1957100 -233.72151 -233.72151 -7.7661218e-06 0.0010799107 -0.00062093854 -0.00048227052 -233.72151 0 1957120 -233.72151 -233.72151 -0.00017653216 -0.00059273095 0.00023991642 -0.00017678194 -233.72151 0 Loop time of 5.90014 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 = -233.721397212 -233.721514663 -233.721514663 Force two-norm initial, final = 0.202242 1.57119e-06 Force max component initial, final = 0.12861 1.29366e-06 Final line search alpha, max atom move = 1 1.29366e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.289 | 5.289 | 5.289 | 0.0 | 89.64 Neigh | 0.11888 | 0.11888 | 0.11888 | 0.0 | 2.01 Comm | 0.13901 | 0.13901 | 0.13901 | 0.0 | 2.36 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.02 Other | | 0.3521 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27903 ave 27903 max 27903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27903 Ave neighs/atom = 240.543 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 : 1957120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957120 -233.74963 -233.74963 -29.03642 91.19351 -71.337431 -106.96534 -233.74963 0 1957200 -233.74996 -233.74996 1.3485166 -3.0061218 4.9043141 2.1473577 -233.74996 0 1957300 -233.74998 -233.74998 0.14121233 -0.092552715 0.39029104 0.12589868 -233.74998 0 1957400 -233.74998 -233.74998 -0.20326938 -0.42700173 -0.4412957 0.25848928 -233.74998 0 1957500 -233.74998 -233.74998 -0.0065016617 -0.020009242 0.046409793 -0.045905536 -233.74998 0 1957600 -233.74998 -233.74998 -0.0025747445 -0.0031798674 -0.0030648031 -0.0014795631 -233.74998 0 1957700 -233.74998 -233.74998 -0.0001352035 -0.00016027343 -0.00016425779 -8.1079288e-05 -233.74998 0 1957800 -233.74998 -233.74998 -7.0576047e-06 -8.0946149e-06 -8.6232369e-06 -4.4549622e-06 -233.74998 0 1957900 -233.74998 -233.74998 -1.4991935e-08 -2.8204043e-08 5.6836599e-09 -2.2455422e-08 -233.74998 0 1957956 -233.74998 -233.74998 1.6302697e-10 1.2045022e-09 -1.4409061e-09 7.2548479e-10 -233.74998 0 Loop time of 11.4808 on 1 procs for 836 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 = -233.749630584 -233.749980886 -233.749980886 Force two-norm initial, final = 0.348752 6.6262e-12 Force max component initial, final = 0.233476 3.14516e-12 Final line search alpha, max atom move = 1 3.14516e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.101 | 10.101 | 10.101 | 0.0 | 87.98 Neigh | 0.29232 | 0.29232 | 0.29232 | 0.0 | 2.55 Comm | 0.3658 | 0.3658 | 0.3658 | 0.0 | 3.19 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0017023 | 0.0017023 | 0.0017023 | 0.0 | 0.01 Other | | 0.7195 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27903 ave 27903 max 27903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27903 Ave neighs/atom = 240.543 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 : 1957956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957956 -233.78693 -233.78693 -37.888648 128.60308 -101.37518 -140.89385 -233.78693 0 1958000 -233.78752 -233.78752 -1.5027148 -3.6002862 -1.5619683 0.65411019 -233.78752 0 1958100 -233.78755 -233.78755 -0.64253308 0.31962956 -2.5761062 0.32887745 -233.78755 0 1958200 -233.78755 -233.78755 -0.20434365 0.10270024 -0.24544318 -0.47028801 -233.78755 0 1958300 -233.78755 -233.78755 -0.041387183 -0.013639305 -0.048115023 -0.062407221 -233.78755 0 1958304 -233.78755 -233.78755 -0.011729708 -0.0062185981 -0.0086129165 -0.020357611 -233.78755 0 Loop time of 5.10629 on 1 procs for 348 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.786929451 -233.787548164 -233.787548164 Force two-norm initial, final = 0.477438 5.09853e-05 Force max component initial, final = 0.307511 4.44348e-05 Final line search alpha, max atom move = 1 4.44348e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3243 | 4.3243 | 4.3243 | 0.0 | 84.69 Neigh | 0.36464 | 0.36464 | 0.36464 | 0.0 | 7.14 Comm | 0.13812 | 0.13812 | 0.13812 | 0.0 | 2.70 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.01 Other | | 0.2784 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27913 ave 27913 max 27913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27913 Ave neighs/atom = 240.629 Neighbor list builds = 83 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1958304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958304 -233.82944 -233.82944 -42.651643 160.81354 -129.24977 -159.5187 -233.82944 0 1958400 -233.83028 -233.83028 -3.5660019 -2.5562747 -7.975426 -0.16630498 -233.83028 0 1958500 -233.83029 -233.83029 0.20647005 -0.54305378 0.52532137 0.63714257 -233.83029 0 1958600 -233.83029 -233.83029 0.08763818 0.17057371 -0.24018225 0.33252308 -233.83029 0 1958700 -233.83029 -233.83029 0.12483096 0.016972398 0.1250677 0.23245279 -233.83029 0 1958800 -233.83029 -233.83029 0.0014815213 0.0027688757 0.00087655101 0.00079913717 -233.83029 0 1958900 -233.83029 -233.83029 1.1512758e-05 1.1059284e-05 3.7472732e-05 -1.3993741e-05 -233.83029 0 1959000 -233.83029 -233.83029 1.7932245e-08 4.8926214e-08 6.3011124e-08 -5.8140604e-08 -233.83029 0 1959100 -233.83029 -233.83029 1.4710341e-08 4.5183303e-08 1.8802435e-08 -1.9854716e-08 -233.83029 0 1959145 -233.83029 -233.83029 -6.1560054e-09 -3.6327505e-10 -8.3951617e-09 -9.7095793e-09 -233.83029 0 Loop time of 11.5779 on 1 procs for 841 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 = -233.829438574 -233.83028668 -233.83028668 Force two-norm initial, final = 0.575511 2.962e-11 Force max component initial, final = 0.350954 2.11915e-11 Final line search alpha, max atom move = 1 2.11915e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.201 | 10.201 | 10.201 | 0.0 | 88.11 Neigh | 0.28481 | 0.28481 | 0.28481 | 0.0 | 2.46 Comm | 0.22356 | 0.22356 | 0.22356 | 0.0 | 1.93 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0017354 | 0.0017354 | 0.0017354 | 0.0 | 0.01 Other | | 0.8664 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27907 ave 27907 max 27907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27907 Ave neighs/atom = 240.578 Neighbor list builds = 63 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 : 1959145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959145 -233.87195 -233.87195 -41.247403 188.12057 -154.04272 -157.82006 -233.87195 0 1959200 -233.87275 -233.87275 -6.7188154 -11.027398 3.9051304 -13.034179 -233.87275 0 1959300 -233.8728 -233.8728 0.29134031 -0.54704217 1.0268751 0.39418796 -233.8728 0 1959400 -233.8728 -233.8728 0.10818744 0.31387449 -0.30675053 0.31743837 -233.8728 0 1959500 -233.8728 -233.8728 0.00011808893 0.028683849 -0.011194938 -0.017134645 -233.8728 0 1959600 -233.8728 -233.8728 0.0037138002 -0.0019860051 -0.0028615873 0.015988993 -233.8728 0 1959700 -233.8728 -233.8728 -0.00024116051 -0.00032773564 -0.00023285462 -0.00016289126 -233.8728 0 1959800 -233.8728 -233.8728 -1.1708451e-05 -2.3028989e-05 5.0601856e-05 -6.2698219e-05 -233.8728 0 1959900 -233.8728 -233.8728 -3.0913564e-07 -3.6357542e-07 -2.3801704e-07 -3.2581446e-07 -233.8728 0 1960000 -233.8728 -233.8728 7.7419417e-09 6.4861896e-09 7.474511e-09 9.2651246e-09 -233.8728 0 1960009 -233.8728 -233.8728 3.6902609e-09 1.6303669e-08 -8.0704196e-09 2.8375331e-09 -233.8728 0 Loop time of 11.9781 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.871949051 -233.872804642 -233.872804642 Force two-norm initial, final = 0.638203 4.16286e-11 Force max component initial, final = 0.4105 3.55608e-11 Final line search alpha, max atom move = 1 3.55608e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.47 | 10.47 | 10.47 | 0.0 | 87.41 Neigh | 0.46408 | 0.46408 | 0.46408 | 0.0 | 3.87 Comm | 0.20241 | 0.20241 | 0.20241 | 0.0 | 1.69 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.001749 | 0.001749 | 0.001749 | 0.0 | 0.01 Other | | 0.8391 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27953 ave 27953 max 27953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27953 Ave neighs/atom = 240.974 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 : 1960009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960009 -233.90771 -233.90771 -39.417559 200.29787 -175.98148 -142.56907 -233.90771 0 1960100 -233.90839 -233.90839 6.1757284 2.742157 11.780435 4.0045934 -233.90839 0 1960200 -233.90839 -233.90839 -0.24341694 -0.2478854 0.017240129 -0.49960557 -233.90839 0 1960300 -233.90839 -233.90839 0.0033754061 -0.052250946 0.068624938 -0.0062477741 -233.90839 0 1960400 -233.90839 -233.90839 -0.00014828577 0.00032046136 0.0004745318 -0.0012398505 -233.90839 0 1960500 -233.90839 -233.90839 -1.4549232e-07 4.5387562e-06 -3.526862e-06 -1.4483712e-06 -233.90839 0 1960600 -233.90839 -233.90839 -2.9641329e-08 -3.4710884e-08 -3.1153037e-08 -2.3060067e-08 -233.90839 0 1960692 -233.90839 -233.90839 -5.8347069e-09 -3.3135341e-09 -7.7570631e-09 -6.4335235e-09 -233.90839 0 Loop time of 9.55362 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 = -233.90770825 -233.90839469 -233.90839469 Force two-norm initial, final = 0.663579 2.64349e-11 Force max component initial, final = 0.437023 1.69281e-11 Final line search alpha, max atom move = 1 1.69281e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3076 | 8.3076 | 8.3076 | 0.0 | 86.96 Neigh | 0.39721 | 0.39721 | 0.39721 | 0.0 | 4.16 Comm | 0.22466 | 0.22466 | 0.22466 | 0.0 | 2.35 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0013463 | 0.0013463 | 0.0013463 | 0.0 | 0.01 Other | | 0.6225 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27753 ave 27753 max 27753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27753 Ave neighs/atom = 239.25 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1960692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960692 -233.92862 -233.92862 -22.756694 201.88578 -188.5169 -81.63896 -233.92862 0 1960700 -233.92889 -233.92889 -3.0679649 -3.8031069 -3.688531 -1.7122567 -233.92889 0 1960800 -233.92897 -233.92897 0.72545537 0.68788764 0.44599445 1.042484 -233.92897 0 1960900 -233.92898 -233.92898 -2.4754983 -3.8891994 -1.4983563 -2.038939 -233.92898 0 1961000 -233.92898 -233.92898 -0.0028764159 -0.02166155 0.0017943748 0.011237927 -233.92898 0 1961044 -233.92898 -233.92898 -0.013299439 -0.0024717013 -0.011071918 -0.026354698 -233.92898 0 Loop time of 5.06019 on 1 procs for 352 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.928617135 -233.928976174 -233.928976174 Force two-norm initial, final = 0.629859 6.70892e-05 Force max component initial, final = 0.440446 5.74995e-05 Final line search alpha, max atom move = 1 5.74995e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2954 | 4.2954 | 4.2954 | 0.0 | 84.89 Neigh | 0.26659 | 0.26659 | 0.26659 | 0.0 | 5.27 Comm | 0.2347 | 0.2347 | 0.2347 | 0.0 | 4.64 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.01 Other | | 0.2627 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27977 ave 27977 max 27977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27977 Ave neighs/atom = 241.181 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 : 1961044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961044 -233.92683 -233.92683 7.2527748 195.11857 -192.43942 19.079169 -233.92683 0 1961100 -233.92701 -233.92701 1.0205145 4.0499138 -5.2945784 4.3062081 -233.92701 0 1961200 -233.92701 -233.92701 -0.26069499 -0.023158649 -0.22975557 -0.52917075 -233.92701 0 1961300 -233.92701 -233.92701 0.27846076 -0.28926656 0.35599426 0.76865459 -233.92701 0 1961400 -233.92701 -233.92701 0.013847688 0.16929111 -0.079127487 -0.048620557 -233.92701 0 1961500 -233.92701 -233.92701 0.00034109722 0.0007033528 0.0003103545 9.5843643e-06 -233.92701 0 1961600 -233.92701 -233.92701 -1.2446283e-08 4.1550985e-07 -2.8836548e-07 -1.6448321e-07 -233.92701 0 1961642 -233.92701 -233.92701 -5.5461821e-08 -4.7921698e-08 -7.8235907e-08 -4.0227859e-08 -233.92701 0 Loop time of 8.15427 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.926830347 -233.92701298 -233.92701298 Force two-norm initial, final = 0.599532 2.2185e-10 Force max component initial, final = 0.425657 1.70736e-10 Final line search alpha, max atom move = 1 1.70736e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2945 | 7.2945 | 7.2945 | 0.0 | 89.46 Neigh | 0.16236 | 0.16236 | 0.16236 | 0.0 | 1.99 Comm | 0.21287 | 0.21287 | 0.21287 | 0.0 | 2.61 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.01 Other | | 0.4832 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27745 ave 27745 max 27745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27745 Ave neighs/atom = 239.181 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 : 1961642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961642 -233.89603 -233.89603 30.615513 163.15589 -188.48312 117.17377 -233.89603 0 1961700 -233.89656 -233.89656 0.59690569 3.0888862 10.27189 -11.570059 -233.89656 0 1961800 -233.89658 -233.89658 0.95827416 0.83816507 2.0737373 -0.037079901 -233.89658 0 1961900 -233.89658 -233.89658 -0.97311302 -2.4124477 0.55661769 -1.063509 -233.89658 0 1962000 -233.89658 -233.89658 -0.37910944 -0.055133532 -0.56409744 -0.51809734 -233.89658 0 1962100 -233.89658 -233.89658 -0.010565041 -0.053163731 -0.075233652 0.09670226 -233.89658 0 1962200 -233.89658 -233.89658 0.036333723 -0.0062844807 0.062249635 0.053036016 -233.89658 0 1962300 -233.89658 -233.89658 -0.0030276778 -0.0031423532 0.0029918144 -0.0089324945 -233.89658 0 1962400 -233.89658 -233.89658 -0.00012981668 -0.0001333699 -0.0001169653 -0.00013911483 -233.89658 0 1962500 -233.89658 -233.89658 2.2312809e-07 2.2005609e-07 1.6776979e-07 2.8155838e-07 -233.89658 0 1962588 -233.89658 -233.89658 1.3473373e-08 1.2726748e-08 1.832611e-08 9.3672602e-09 -233.89658 0 Loop time of 13.0124 on 1 procs for 946 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.89602917 -233.896579489 -233.896579489 Force two-norm initial, final = 0.604554 5.29681e-11 Force max component initial, final = 0.411188 3.99958e-11 Final line search alpha, max atom move = 1 3.99958e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.5 | 11.5 | 11.5 | 0.0 | 88.38 Neigh | 0.31805 | 0.31805 | 0.31805 | 0.0 | 2.44 Comm | 0.37613 | 0.37613 | 0.37613 | 0.0 | 2.89 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.001883 | 0.001883 | 0.001883 | 0.0 | 0.01 Other | | 0.8162 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27770 ave 27770 max 27770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27770 Ave neighs/atom = 239.397 Neighbor list builds = 69 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1962588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962588 -233.83346 -233.83346 67.568708 125.90697 -174.85846 251.65761 -233.83346 0 1962600 -233.83487 -233.83487 29.005903 35.869522 29.431781 21.716404 -233.83487 0 1962700 -233.83527 -233.83527 1.2473801 0.14988038 3.7407594 -0.14849946 -233.83527 0 1962800 -233.83527 -233.83527 0.19802905 0.043241556 0.10226149 0.44858411 -233.83527 0 1962900 -233.83527 -233.83527 -0.10469633 -0.19041373 -0.17853262 0.054857366 -233.83527 0 1963000 -233.83527 -233.83527 -0.038661396 -0.17532169 -0.036034314 0.095371816 -233.83527 0 1963100 -233.83527 -233.83527 -0.04139561 -0.0035908385 -0.060249129 -0.060346862 -233.83527 0 1963200 -233.83527 -233.83527 -0.0019957099 -0.00076520999 0.0065392623 -0.011761182 -233.83527 0 1963300 -233.83527 -233.83527 0.00014742104 0.001715214 0.0016574402 -0.0029303911 -233.83527 0 1963380 -233.83527 -233.83527 -4.2097249e-06 -2.5657676e-05 2.5202091e-06 1.0508292e-05 -233.83527 0 Loop time of 10.8785 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.833458542 -233.835274018 -233.835274018 Force two-norm initial, final = 0.734761 6.31881e-08 Force max component initial, final = 0.549046 5.59773e-08 Final line search alpha, max atom move = 1 5.59773e-08 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7026 | 9.7026 | 9.7026 | 0.0 | 89.19 Neigh | 0.2487 | 0.2487 | 0.2487 | 0.0 | 2.29 Comm | 0.29399 | 0.29399 | 0.29399 | 0.0 | 2.70 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.01 Other | | 0.6312 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27740 ave 27740 max 27740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27740 Ave neighs/atom = 239.138 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 : 1963380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963380 -233.74111 -233.74111 93.433264 71.707886 -154.99488 363.58678 -233.74111 0 1963400 -233.74422 -233.74422 20.014059 3.2720636 24.991697 31.778416 -233.74422 0 1963500 -233.74482 -233.74482 -1.2513172 -1.280329 -1.4723777 -1.0012449 -233.74482 0 1963600 -233.74483 -233.74483 0.53548429 0.67325028 0.42903729 0.50416532 -233.74483 0 1963700 -233.74483 -233.74483 0.48647472 0.9365656 0.3655987 0.15725986 -233.74483 0 1963800 -233.74483 -233.74483 -0.0041099362 -0.17546375 -0.30502412 0.46815805 -233.74483 0 1963900 -233.74483 -233.74483 0.0049212661 -0.03873547 0.062614136 -0.0091148676 -233.74483 0 1964000 -233.74483 -233.74483 0.0032579391 -0.030902543 0.042988332 -0.0023119727 -233.74483 0 1964100 -233.74483 -233.74483 -0.13838824 -0.14380748 -0.1513308 -0.12002645 -233.74483 0 1964200 -233.74483 -233.74483 -2.9082863e-05 -0.00011385918 -0.00017488229 0.00020149288 -233.74483 0 1964300 -233.74483 -233.74483 7.7167544e-06 -0.00022845086 -4.5374294e-05 0.00029697541 -233.74483 0 1964400 -233.74483 -233.74483 1.5005261e-07 9.3906579e-08 7.9382394e-08 2.7686885e-07 -233.74483 0 1964500 -233.74483 -233.74483 -1.1839161e-09 7.3851586e-08 -5.5563209e-08 -2.1840125e-08 -233.74483 0 1964600 -233.74483 -233.74483 4.8961737e-09 4.1594285e-09 8.6657418e-09 1.863351e-09 -233.74483 0 1964623 -233.74483 -233.74483 -1.9383615e-09 -1.9411266e-09 -1.2436974e-09 -2.6302606e-09 -233.74483 0 Loop time of 17.0531 on 1 procs for 1243 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.741107587 -233.744827147 -233.744827147 Force two-norm initial, final = 0.898139 1.37391e-11 Force max component initial, final = 0.793368 5.73835e-12 Final line search alpha, max atom move = 1 5.73835e-12 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.161 | 15.161 | 15.161 | 0.0 | 88.90 Neigh | 0.3186 | 0.3186 | 0.3186 | 0.0 | 1.87 Comm | 0.41364 | 0.41364 | 0.41364 | 0.0 | 2.43 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.00 Modify | 0.02296 | 0.02296 | 0.02296 | 0.0 | 0.13 Other | | 1.137 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27739 ave 27739 max 27739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27739 Ave neighs/atom = 239.129 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 : 1964623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964623 -233.62486 -233.62486 119.85385 19.421599 -130.86564 471.00558 -233.62486 0 1964700 -233.63068 -233.63068 -4.4674754 -1.288366 -21.145479 9.0314185 -233.63068 0 1964800 -233.63077 -233.63077 -1.7895792 3.7703789 -3.6785659 -5.4605505 -233.63077 0 1964900 -233.63079 -233.63079 -0.39355424 -0.49714729 -0.68159471 -0.001920717 -233.63079 0 1965000 -233.63079 -233.63079 -0.061720216 -0.14580008 0.065234575 -0.10459514 -233.63079 0 1965100 -233.63079 -233.63079 -0.048411862 -0.20740274 0.052034595 0.010132559 -233.63079 0 1965200 -233.63079 -233.63079 -0.012114727 -0.0022274174 -0.038871758 0.0047549943 -233.63079 0 1965300 -233.63079 -233.63079 -0.015794009 0.0086310598 -0.047115064 -0.0088980216 -233.63079 0 1965400 -233.63079 -233.63079 -0.017604586 -0.015100444 -0.01845898 -0.019254333 -233.63079 0 1965500 -233.63079 -233.63079 -1.9277777e-05 -2.2367108e-05 -1.7153661e-05 -1.8312561e-05 -233.63079 0 1965504 -233.63079 -233.63079 -9.0621578e-05 -6.5142432e-05 -0.00011803528 -8.868702e-05 -233.63079 0 Loop time of 13.1736 on 1 procs for 881 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 = -233.624858498 -233.630787086 -233.630787086 Force two-norm initial, final = 1.09676 3.699e-07 Force max component initial, final = 1.02799 2.57731e-07 Final line search alpha, max atom move = 1 2.57731e-07 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.259 | 11.259 | 11.259 | 0.0 | 85.47 Neigh | 0.92221 | 0.92221 | 0.92221 | 0.0 | 7.00 Comm | 0.28352 | 0.28352 | 0.28352 | 0.0 | 2.15 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0018053 | 0.0018053 | 0.0018053 | 0.0 | 0.01 Other | | 0.7064 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27756 ave 27756 max 27756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27756 Ave neighs/atom = 239.276 Neighbor list builds = 186 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1965504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965504 -233.49325 -233.49325 138.71296 -28.579815 -105.99554 550.71423 -233.49325 0 1965600 -233.50098 -233.50098 7.475371 1.7577396 5.2338745 15.434499 -233.50098 0 1965700 -233.50102 -233.50102 -0.86852223 -0.83085646 -0.71456428 -1.060146 -233.50102 0 1965800 -233.50103 -233.50103 0.2186474 0.078916981 -0.10418535 0.68121056 -233.50103 0 1965900 -233.50103 -233.50103 0.036220996 0.10975071 0.043773222 -0.044860946 -233.50103 0 1966000 -233.50103 -233.50103 -8.3922202e-05 0.0044951271 -0.0082731389 0.0035262453 -233.50103 0 1966100 -233.50103 -233.50103 0.00033951038 0.00046070959 0.00017150567 0.00038631587 -233.50103 0 1966200 -233.50103 -233.50103 -1.8110795e-05 -2.9869417e-05 -1.2905714e-05 -1.1557253e-05 -233.50103 0 1966300 -233.50103 -233.50103 2.4358803e-10 4.4196782e-09 2.2644757e-09 -5.9533899e-09 -233.50103 0 1966400 -233.50103 -233.50103 -7.3808115e-10 -1.0770048e-09 -8.3801769e-10 -2.9922101e-10 -233.50103 0 1966500 -233.50103 -233.50103 -1.0741263e-09 -1.4621237e-09 8.5586981e-11 -1.8458422e-09 -233.50103 0 1966536 -233.50103 -233.50103 -8.717013e-10 -2.3838288e-09 -3.9175926e-10 1.6048419e-10 -233.50103 0 Loop time of 14.8201 on 1 procs for 1032 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 = -233.493245762 -233.501030145 -233.501030145 Force two-norm initial, final = 1.2596 5.37338e-12 Force max component initial, final = 1.20231 5.207e-12 Final line search alpha, max atom move = 1 5.207e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.778 | 12.778 | 12.778 | 0.0 | 86.22 Neigh | 0.64301 | 0.64301 | 0.64301 | 0.0 | 4.34 Comm | 0.4134 | 0.4134 | 0.4134 | 0.0 | 2.79 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.018354 | 0.018354 | 0.018354 | 0.0 | 0.12 Other | | 0.9667 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27737 ave 27737 max 27737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27737 Ave neighs/atom = 239.112 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 : 1966536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966536 -233.3552 -233.3552 145.33668 -69.217738 -90.560843 595.78862 -233.3552 0 1966600 -233.36385 -233.36385 -2.2417891 -1.0038902 -5.6525076 -0.06896957 -233.36385 0 1966700 -233.36403 -233.36403 -16.131213 -30.241965 -5.7921808 -12.359494 -233.36403 0 1966800 -233.36404 -233.36404 -2.3768746 -1.2408592 -4.1980811 -1.6916836 -233.36404 0 1966900 -233.36405 -233.36405 0.93651331 -0.31267859 0.95275003 2.1694685 -233.36405 0 1967000 -233.36405 -233.36405 0.071473997 0.044366786 0.068638149 0.10141706 -233.36405 0 1967100 -233.36405 -233.36405 -0.019081036 -0.028106446 -0.02806316 -0.0010735025 -233.36405 0 1967200 -233.36405 -233.36405 -0.13822907 0.015059116 -0.083099123 -0.34664721 -233.36405 0 1967300 -233.36405 -233.36405 -0.0015968974 -0.0017126521 -0.0024016273 -0.00067641282 -233.36405 0 1967400 -233.36405 -233.36405 -0.0002061585 -0.00029920117 -0.00014822961 -0.00017104473 -233.36405 0 1967500 -233.36405 -233.36405 -1.822075e-05 -1.5478719e-05 -1.4344042e-05 -2.4839489e-05 -233.36405 0 1967600 -233.36405 -233.36405 2.7071311e-08 3.2283985e-09 3.45339e-08 4.3451634e-08 -233.36405 0 1967700 -233.36405 -233.36405 -3.6391397e-10 3.9366221e-09 -4.655068e-09 -3.7329599e-10 -233.36405 0 1967725 -233.36405 -233.36405 -1.1727569e-10 -8.0497516e-10 -4.6445042e-10 9.175985e-10 -233.36405 0 Loop time of 16.9782 on 1 procs for 1189 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 = -233.3551985 -233.364046157 -233.364046157 Force two-norm initial, final = 1.36025 3.89857e-12 Force max component initial, final = 1.30119 2.00362e-12 Final line search alpha, max atom move = 1 2.00362e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.618 | 14.618 | 14.618 | 0.0 | 86.10 Neigh | 0.74454 | 0.74454 | 0.74454 | 0.0 | 4.39 Comm | 0.57843 | 0.57843 | 0.57843 | 0.0 | 3.41 Output | 0.020895 | 0.020895 | 0.020895 | 0.0 | 0.12 Modify | 0.018752 | 0.018752 | 0.018752 | 0.0 | 0.11 Other | | 0.9979 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27672 ave 27672 max 27672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27672 Ave neighs/atom = 238.552 Neighbor list builds = 150 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 : 1967725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967725 -233.21833 -233.21833 145.38956 -102.14225 -67.404223 605.71516 -233.21833 0 1967800 -233.22706 -233.22706 -5.4546231 4.65938 -19.516632 -1.5066176 -233.22706 0 1967900 -233.22719 -233.22719 -0.3103945 -0.61784244 -0.83235169 0.51901063 -233.22719 0 1968000 -233.22719 -233.22719 -0.084728986 -0.57304827 -0.75989074 1.0787521 -233.22719 0 1968100 -233.22719 -233.22719 0.00013820579 0.0047313529 -0.0026593076 -0.0016574279 -233.22719 0 1968200 -233.22719 -233.22719 -1.6465597e-05 0.00048017862 -3.4918615e-05 -0.00049465679 -233.22719 0 1968300 -233.22719 -233.22719 -4.418011e-05 -9.8694981e-05 -7.1750617e-05 3.7905267e-05 -233.22719 0 1968400 -233.22719 -233.22719 -7.1263638e-08 -8.8518706e-08 -7.1047707e-08 -5.4224502e-08 -233.22719 0 1968500 -233.22719 -233.22719 -2.270014e-09 -1.8262736e-09 2.3896158e-09 -7.3733841e-09 -233.22719 0 1968600 -233.22719 -233.22719 -3.4439383e-10 1.2053072e-09 -1.5058067e-09 -7.3268207e-10 -233.22719 0 1968604 -233.22719 -233.22719 -8.8002449e-10 1.0947723e-09 -1.4563614e-09 -2.2784843e-09 -233.22719 0 Loop time of 12.5991 on 1 procs for 879 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 = -233.218333698 -233.227191547 -233.227191547 Force two-norm initial, final = 1.38544 7.44545e-12 Force max component initial, final = 1.32341 4.97732e-12 Final line search alpha, max atom move = 1 4.97732e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.669 | 10.669 | 10.669 | 0.0 | 84.68 Neigh | 0.54296 | 0.54296 | 0.54296 | 0.0 | 4.31 Comm | 0.38873 | 0.38873 | 0.38873 | 0.0 | 3.09 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.042664 | 0.042664 | 0.042664 | 0.0 | 0.34 Other | | 0.9554 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27660 ave 27660 max 27660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27660 Ave neighs/atom = 238.448 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1968604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968604 -233.08829 -233.08829 143.62974 -113.93172 -46.047871 590.86881 -233.08829 0 1968700 -233.09646 -233.09646 -24.658698 -20.803146 -25.54351 -27.629437 -233.09646 0 1968800 -233.09648 -233.09648 1.5177496 2.9327637 0.84413993 0.77634508 -233.09648 0 1968900 -233.09648 -233.09648 -0.15087812 -0.1837928 -0.17388766 -0.094953903 -233.09648 0 1969000 -233.09648 -233.09648 -0.00029023644 -0.0035594304 0.0023440037 0.0003447174 -233.09648 0 1969100 -233.09648 -233.09648 -0.00010703417 -0.0001567646 -4.5428027e-05 -0.00011890988 -233.09648 0 1969200 -233.09648 -233.09648 -1.278627e-06 -6.7095726e-07 -3.6575071e-07 -2.799173e-06 -233.09648 0 1969300 -233.09648 -233.09648 3.7356457e-09 9.7935014e-09 -4.6949044e-09 6.10834e-09 -233.09648 0 1969322 -233.09648 -233.09648 -4.0516129e-09 -5.3164603e-09 -7.5660029e-09 7.2762456e-10 -233.09648 0 Loop time of 10.2792 on 1 procs for 718 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 = -233.088294789 -233.09648065 -233.09648065 Force two-norm initial, final = 1.35266 2.03334e-11 Force max component initial, final = 1.2915 1.65434e-11 Final line search alpha, max atom move = 1 1.65434e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5271 | 8.5271 | 8.5271 | 0.0 | 82.96 Neigh | 0.59888 | 0.59888 | 0.59888 | 0.0 | 5.83 Comm | 0.29719 | 0.29719 | 0.29719 | 0.0 | 2.89 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.021877 | 0.021877 | 0.021877 | 0.0 | 0.21 Other | | 0.8338 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27660 ave 27660 max 27660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27660 Ave neighs/atom = 238.448 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1969322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969322 -232.96939 -232.96939 132.88436 -119.93669 -33.504571 552.09434 -232.96939 0 1969400 -232.97625 -232.97625 0.96263952 -21.489323 18.282361 6.0948807 -232.97625 0 1969500 -232.9764 -232.9764 -0.16230786 2.2890969 -0.51223319 -2.2637873 -232.9764 0 1969600 -232.9764 -232.9764 0.42153544 -0.021059514 0.61681833 0.66884751 -232.9764 0 1969700 -232.9764 -232.9764 0.24037793 0.64441712 -0.17931117 0.25602782 -232.9764 0 1969800 -232.9764 -232.9764 -0.0018542351 0.0022080175 -0.0022084984 -0.0055622245 -232.9764 0 1969900 -232.9764 -232.9764 -0.0013510954 0.0012362931 -0.0015167149 -0.0037728644 -232.9764 0 1970000 -232.9764 -232.9764 -0.00015627008 0.00023281972 -0.00026769895 -0.000433931 -232.9764 0 1970100 -232.9764 -232.9764 -4.6285619e-07 -4.5623656e-09 2.3308977e-07 -1.617096e-06 -232.9764 0 1970133 -232.9764 -232.9764 1.8378439e-08 3.1807955e-08 3.1727962e-08 -8.4005989e-09 -232.9764 0 Loop time of 11.3594 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.969389979 -232.976402861 -232.976402861 Force two-norm initial, final = 1.26806 1.00608e-10 Force max component initial, final = 1.20725 6.95939e-11 Final line search alpha, max atom move = 1 6.95939e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9494 | 9.9494 | 9.9494 | 0.0 | 87.59 Neigh | 0.49961 | 0.49961 | 0.49961 | 0.0 | 4.40 Comm | 0.27831 | 0.27831 | 0.27831 | 0.0 | 2.45 Output | 0.016671 | 0.016671 | 0.016671 | 0.0 | 0.15 Modify | 0.0016177 | 0.0016177 | 0.0016177 | 0.0 | 0.01 Other | | 0.6137 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27644 ave 27644 max 27644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27644 Ave neighs/atom = 238.31 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 : 1970133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970133 -232.86418 -232.86418 123.75443 -108.15925 -23.583774 503.0063 -232.86418 0 1970200 -232.86972 -232.86972 2.5198636 18.696014 -24.111312 12.974888 -232.86972 0 1970300 -232.86988 -232.86988 1.9844198 2.3611746 1.3752505 2.2168342 -232.86988 0 1970400 -232.86988 -232.86988 -0.013354205 0.004742981 0.16023293 -0.20503853 -232.86988 0 1970500 -232.86988 -232.86988 0.018722646 -0.0041270966 0.046451668 0.013843368 -232.86988 0 1970600 -232.86988 -232.86988 -0.018659935 -0.050357105 -0.018439607 0.012816907 -232.86988 0 1970700 -232.86988 -232.86988 -0.050947693 -0.049705139 -0.057185365 -0.045952576 -232.86988 0 1970800 -232.86988 -232.86988 -0.030241319 -0.041182447 -0.0092106372 -0.040330872 -232.86988 0 1970900 -232.86988 -232.86988 -0.021865518 0.033987856 0.014341115 -0.11392553 -232.86988 0 1970990 -232.86988 -232.86988 -0.00030670845 0.0011596754 -0.0030390048 0.00095920406 -232.86988 0 Loop time of 12.0566 on 1 procs for 857 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.864178362 -232.869879607 -232.869879607 Force two-norm initial, final = 1.15334 7.45659e-06 Force max component initial, final = 1.10035 6.65009e-06 Final line search alpha, max atom move = 1 6.65009e-06 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.476 | 10.476 | 10.476 | 0.0 | 86.89 Neigh | 0.59298 | 0.59298 | 0.59298 | 0.0 | 4.92 Comm | 0.27704 | 0.27704 | 0.27704 | 0.0 | 2.30 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.0016856 | 0.0016856 | 0.0016856 | 0.0 | 0.01 Other | | 0.7083 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27567 ave 27567 max 27567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27567 Ave neighs/atom = 237.647 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 : 1970990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970990 -232.7748 -232.7748 104.7235 -100.32945 -18.832314 433.33226 -232.7748 0 1971000 -232.77809 -232.77809 -41.129848 -73.894079 39.799449 -89.294913 -232.77809 0 1971100 -232.77895 -232.77895 2.3631008 -2.3183019 10.495818 -1.0882135 -232.77895 0 1971200 -232.77898 -232.77898 2.0138507 2.0786563 0.1761131 3.7867827 -232.77898 0 1971300 -232.77898 -232.77898 -0.026758468 -0.042911269 -0.28884475 0.25148061 -232.77898 0 1971400 -232.77898 -232.77898 -0.02789836 -0.0083535512 -0.051442749 -0.023898778 -232.77898 0 1971500 -232.77898 -232.77898 -0.0014246625 -0.004604111 -0.0020929181 0.0024230415 -232.77898 0 1971546 -232.77898 -232.77898 -0.00067845879 0.0011781862 -0.0018801308 -0.0013334318 -232.77898 0 Loop time of 8.1084 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 = -232.774795766 -232.778983374 -232.778983374 Force two-norm initial, final = 0.996748 7.46095e-06 Force max component initial, final = 0.948304 4.1156e-06 Final line search alpha, max atom move = 1 4.1156e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6753 | 6.6753 | 6.6753 | 0.0 | 82.33 Neigh | 0.49624 | 0.49624 | 0.49624 | 0.0 | 6.12 Comm | 0.29072 | 0.29072 | 0.29072 | 0.0 | 3.59 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.01 Other | | 0.6447 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27537 ave 27537 max 27537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27537 Ave neighs/atom = 237.388 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1971546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971546 -232.70197 -232.70197 85.860607 -89.824237 -13.717902 361.12396 -232.70197 0 1971600 -232.70472 -232.70472 -2.0246195 -1.8070256 -3.8319322 -0.43490082 -232.70472 0 1971700 -232.70481 -232.70481 -1.7946497 -1.6383032 -0.71976312 -3.0258828 -232.70481 0 1971800 -232.70482 -232.70482 0.1497385 0.21216507 0.19325797 0.043792456 -232.70482 0 1971900 -232.70482 -232.70482 -0.278325 -0.19633789 -0.30378738 -0.33484972 -232.70482 0 1972000 -232.70482 -232.70482 0.011880058 0.0002087889 0.013948772 0.021482612 -232.70482 0 1972100 -232.70482 -232.70482 0.00097022981 0.00050178721 0.0037236272 -0.001314725 -232.70482 0 1972200 -232.70482 -232.70482 1.3378529e-05 1.4217888e-05 3.3674048e-06 2.2550293e-05 -232.70482 0 1972300 -232.70482 -232.70482 -1.0369681e-05 -1.0166315e-05 -1.0207298e-05 -1.073543e-05 -232.70482 0 1972400 -232.70482 -232.70482 -2.5287053e-09 -9.729963e-09 8.3421195e-09 -6.1982724e-09 -232.70482 0 1972481 -232.70482 -232.70482 4.6967244e-10 1.2737924e-09 -6.9376755e-10 8.2899244e-10 -232.70482 0 Loop time of 12.954 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 = -232.701970049 -232.704818278 -232.704818278 Force two-norm initial, final = 0.833186 4.0309e-12 Force max component initial, final = 0.790548 2.78956e-12 Final line search alpha, max atom move = 1 2.78956e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.402 | 11.402 | 11.402 | 0.0 | 88.02 Neigh | 0.46522 | 0.46522 | 0.46522 | 0.0 | 3.59 Comm | 0.27602 | 0.27602 | 0.27602 | 0.0 | 2.13 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.0019293 | 0.0019293 | 0.0019293 | 0.0 | 0.01 Other | | 0.8088 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27632 ave 27632 max 27632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27632 Ave neighs/atom = 238.207 Neighbor list builds = 95 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1972481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972481 -232.64602 -232.64602 61.34189 -79.528012 -8.6142358 272.16792 -232.64602 0 1972500 -232.64747 -232.64747 -11.15937 5.6884301 11.018856 -50.185396 -232.64747 0 1972600 -232.64766 -232.64766 14.30867 4.6373188 27.31117 10.977521 -232.64766 0 1972700 -232.64768 -232.64768 0.22309356 0.53823415 -0.043188599 0.17423512 -232.64768 0 1972800 -232.64768 -232.64768 0.52739241 1.407959 0.32560805 -0.15138983 -232.64768 0 1972900 -232.64768 -232.64768 0.26872527 0.11907521 0.46094095 0.22615965 -232.64768 0 1973000 -232.64768 -232.64768 0.003526864 -0.0051985241 0.0078791303 0.0078999857 -232.64768 0 1973100 -232.64768 -232.64768 0.00019952794 -0.00089618822 0.0031415167 -0.0016467447 -232.64768 0 1973172 -232.64768 -232.64768 0.00059335198 0.00052619358 -0.0016698059 0.0029236683 -232.64768 0 Loop time of 9.8448 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.646016153 -232.647683711 -232.647683711 Force two-norm initial, final = 0.634942 7.47769e-06 Force max component initial, final = 0.595977 6.40183e-06 Final line search alpha, max atom move = 1 6.40183e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3843 | 8.3843 | 8.3843 | 0.0 | 85.16 Neigh | 0.53993 | 0.53993 | 0.53993 | 0.0 | 5.48 Comm | 0.27311 | 0.27311 | 0.27311 | 0.0 | 2.77 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.001375 | 0.001375 | 0.001375 | 0.0 | 0.01 Other | | 0.6459 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27652 ave 27652 max 27652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27652 Ave neighs/atom = 238.379 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 : 1973172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973172 -232.60709 -232.60709 45.010874 -50.355786 -5.0500799 190.43849 -232.60709 0 1973200 -232.60781 -232.60781 5.5498428 3.9804272 8.2222212 4.44688 -232.60781 0 1973300 -232.60791 -232.60791 -0.63107176 -1.2649708 -1.0782622 0.45001774 -232.60791 0 1973400 -232.60791 -232.60791 -0.23670365 -0.24477607 -0.51580252 0.050467651 -232.60791 0 1973500 -232.60791 -232.60791 -0.53619767 -0.24822219 -0.76814912 -0.5922217 -232.60791 0 1973600 -232.60791 -232.60791 0.0012068209 0.025967708 -0.049697179 0.027349934 -232.60791 0 1973700 -232.60791 -232.60791 0.00057753088 0.015234553 -0.01454566 0.0010436993 -232.60791 0 1973800 -232.60791 -232.60791 0.00023583933 0.0021669829 -0.00095944367 -0.00050002124 -232.60791 0 1973900 -232.60791 -232.60791 -1.565891e-05 3.5186846e-05 -2.429503e-05 -5.7868548e-05 -232.60791 0 1974000 -232.60791 -232.60791 -1.7507197e-09 -4.0835745e-09 9.9028749e-10 -2.1588721e-09 -232.60791 0 1974056 -232.60791 -232.60791 4.2988859e-09 2.5949633e-09 7.2007804e-09 3.100914e-09 -232.60791 0 Loop time of 12.089 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 = -232.607085687 -232.607909153 -232.607909153 Force two-norm initial, final = 0.441229 1.88402e-11 Force max component initial, final = 0.417097 1.5773e-11 Final line search alpha, max atom move = 1 1.5773e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.605 | 10.605 | 10.605 | 0.0 | 87.72 Neigh | 0.35785 | 0.35785 | 0.35785 | 0.0 | 2.96 Comm | 0.28345 | 0.28345 | 0.28345 | 0.0 | 2.34 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0017877 | 0.0017877 | 0.0017877 | 0.0 | 0.01 Other | | 0.8405 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27640 ave 27640 max 27640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27640 Ave neighs/atom = 238.276 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 : 1974056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974056 -232.58529 -232.58529 21.797958 -30.053793 -7.3840808 102.83175 -232.58529 0 1974100 -232.58554 -232.58554 3.6294867 4.9493428 11.748496 -5.8093788 -232.58554 0 1974200 -232.58555 -232.58555 -0.48722625 -1.5912418 0.085547332 0.044015766 -232.58555 0 1974300 -232.58555 -232.58555 0.28995414 -0.0093531565 0.48631007 0.39290549 -232.58555 0 1974400 -232.58555 -232.58555 0.093023937 0.23650361 0.05303898 -0.010470781 -232.58555 0 1974500 -232.58555 -232.58555 -3.7260495e-05 0.00030260735 -0.00051716967 0.00010278083 -232.58555 0 1974600 -232.58555 -232.58555 -1.5474689e-05 1.4016763e-05 -1.8668965e-05 -4.1771867e-05 -232.58555 0 1974700 -232.58555 -232.58555 -1.7075644e-08 -1.419556e-09 -2.3983162e-09 -4.7409061e-08 -232.58555 0 1974749 -232.58555 -232.58555 -8.0447683e-09 3.9355348e-08 -1.6750236e-08 -4.6739417e-08 -232.58555 0 Loop time of 9.55647 on 1 procs for 693 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 = -232.585288178 -232.585548318 -232.585548318 Force two-norm initial, final = 0.240838 1.406e-10 Force max component initial, final = 0.225255 1.02382e-10 Final line search alpha, max atom move = 1 1.02382e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5158 | 8.5158 | 8.5158 | 0.0 | 89.11 Neigh | 0.18847 | 0.18847 | 0.18847 | 0.0 | 1.97 Comm | 0.27185 | 0.27185 | 0.27185 | 0.0 | 2.84 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0014024 | 0.0014024 | 0.0014024 | 0.0 | 0.01 Other | | 0.5787 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27626 ave 27626 max 27626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27626 Ave neighs/atom = 238.155 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 : 1974749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974749 -232.58076 -232.58076 3.6359491 -4.5270655 -5.353079 20.787992 -232.58076 0 1974800 -232.58078 -232.58078 -0.89010813 -0.68971644 -2.7391904 0.75858243 -232.58078 0 1974900 -232.58078 -232.58078 0.012793799 0.020391651 -0.035782732 0.053772476 -232.58078 0 1975000 -232.58078 -232.58078 -0.086792139 -0.072727079 0.046249202 -0.23389854 -232.58078 0 1975100 -232.58078 -232.58078 0.0063272335 0.0071544565 0.022562918 -0.010735674 -232.58078 0 1975200 -232.58078 -232.58078 0.00065103983 0.0005431251 0.0002292398 0.0011807546 -232.58078 0 1975276 -232.58078 -232.58078 2.4394662e-06 1.1192682e-05 1.4931517e-06 -5.3674348e-06 -232.58078 0 Loop time of 7.4964 on 1 procs for 527 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 = -232.580756959 -232.580777096 -232.580777096 Force two-norm initial, final = 0.0503148 7.44077e-08 Force max component initial, final = 0.0455401 2.45201e-08 Final line search alpha, max atom move = 1 2.45201e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8486 | 6.8486 | 6.8486 | 0.0 | 91.36 Neigh | 0.021562 | 0.021562 | 0.021562 | 0.0 | 0.29 Comm | 0.22966 | 0.22966 | 0.22966 | 0.0 | 3.06 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.01 Other | | 0.3952 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27635 ave 27635 max 27635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27635 Ave neighs/atom = 238.233 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 : 1975276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975276 -232.59354 -232.59354 -12.60435 19.108133 1.4514423 -58.372626 -232.59354 0 1975300 -232.59363 -232.59363 -0.71760155 -1.0735258 -1.1459468 0.066667962 -232.59363 0 1975400 -232.59363 -232.59363 0.80078539 0.098212303 1.1946778 1.1094661 -232.59363 0 1975500 -232.59363 -232.59363 -0.40090442 -1.1910171 0.67367357 -0.68536973 -232.59363 0 1975600 -232.59363 -232.59363 -0.20828322 0.11376827 -0.48666773 -0.25195019 -232.59363 0 1975700 -232.59363 -232.59363 -0.01627339 -0.022286182 -0.03076498 0.0042309906 -232.59363 0 1975800 -232.59363 -232.59363 -0.0010970156 -0.0015322436 -0.0015832002 -0.00017560306 -232.59363 0 1975900 -232.59363 -232.59363 -2.6448886e-06 -4.402784e-06 -1.5190402e-06 -2.0128415e-06 -232.59363 0 1976000 -232.59363 -232.59363 -1.2433444e-06 -1.2232526e-06 -1.2021534e-06 -1.3046272e-06 -232.59363 0 1976032 -232.59363 -232.59363 3.2629933e-06 -1.1619949e-06 -1.7279234e-06 1.2678898e-05 -232.59363 0 Loop time of 10.7918 on 1 procs for 756 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 = -232.593540886 -232.593634713 -232.593634713 Force two-norm initial, final = 0.138003 2.81936e-08 Force max component initial, final = 0.127878 2.77762e-08 Final line search alpha, max atom move = 1 2.77762e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6657 | 9.6657 | 9.6657 | 0.0 | 89.57 Neigh | 0.16802 | 0.16802 | 0.16802 | 0.0 | 1.56 Comm | 0.17375 | 0.17375 | 0.17375 | 0.0 | 1.61 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.043026 | 0.043026 | 0.043026 | 0.0 | 0.40 Other | | 0.741 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27625 ave 27625 max 27625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27625 Ave neighs/atom = 238.147 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 : 1976032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976032 -232.62349 -232.62349 -33.382274 37.076199 3.7732341 -140.99625 -232.62349 0 1976100 -232.62396 -232.62396 1.4520305 9.8757796 4.6019179 -10.121606 -232.62396 0 1976200 -232.62396 -232.62396 0.61310717 0.73591039 0.83245462 0.2709565 -232.62396 0 1976300 -232.62396 -232.62396 -0.12139015 -0.91323079 0.54002495 0.0090353847 -232.62396 0 1976400 -232.62396 -232.62396 -0.095916372 -0.34885948 -0.054059727 0.11517009 -232.62396 0 1976473 -232.62396 -232.62396 0.0034429598 -0.00080481405 0.0014569995 0.009676694 -232.62396 0 Loop time of 6.49021 on 1 procs for 441 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 = -232.623491087 -232.623964696 -232.623964696 Force two-norm initial, final = 0.326621 4.65287e-05 Force max component initial, final = 0.30887 2.11983e-05 Final line search alpha, max atom move = 1 2.11983e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5434 | 5.5434 | 5.5434 | 0.0 | 85.41 Neigh | 0.27207 | 0.27207 | 0.27207 | 0.0 | 4.19 Comm | 0.15049 | 0.15049 | 0.15049 | 0.0 | 2.32 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.00 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.01 Other | | 0.5232 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 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 : 1976473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976473 -232.67051 -232.67051 -50.122001 61.339102 6.6341524 -218.33926 -232.67051 0 1976500 -232.67155 -232.67155 0.1125816 -2.9227201 -0.090966827 3.3514318 -232.67155 0 1976600 -232.67165 -232.67165 0.9707146 5.2328417 1.4023968 -3.7230947 -232.67165 0 1976700 -232.67165 -232.67165 0.012633869 -0.070523154 0.14239624 -0.033971473 -232.67165 0 1976800 -232.67165 -232.67165 0.068903319 0.13665369 0.036585082 0.033471192 -232.67165 0 1976900 -232.67165 -232.67165 0.013540056 0.065210069 0.0042199654 -0.028809867 -232.67165 0 1977000 -232.67165 -232.67165 -0.0012210951 -0.0002058683 -0.0055096809 0.002052264 -232.67165 0 1977100 -232.67165 -232.67165 3.873919e-05 3.0457711e-05 5.7577837e-05 2.8182022e-05 -232.67165 0 1977187 -232.67165 -232.67165 -2.801743e-09 7.2129289e-06 -7.66084e-06 4.3950583e-07 -232.67165 0 Loop time of 10.3971 on 1 procs for 714 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 = -232.67051218 -232.671649228 -232.671649228 Force two-norm initial, final = 0.507896 2.6987e-08 Force max component initial, final = 0.478244 1.67778e-08 Final line search alpha, max atom move = 1 1.67778e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2089 | 9.2089 | 9.2089 | 0.0 | 88.57 Neigh | 0.33017 | 0.33017 | 0.33017 | 0.0 | 3.18 Comm | 0.23225 | 0.23225 | 0.23225 | 0.0 | 2.23 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0015137 | 0.0015137 | 0.0015137 | 0.0 | 0.01 Other | | 0.624 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27606 ave 27606 max 27606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27606 Ave neighs/atom = 237.983 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 : 1977187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977187 -232.73458 -232.73458 -73.254257 75.446153 9.5191232 -304.72805 -232.73458 0 1977200 -232.73629 -232.73629 7.8784709 11.370732 1.3211166 10.943564 -232.73629 0 1977300 -232.73671 -232.73671 -2.4689526 -5.010115 -0.5191383 -1.8776046 -232.73671 0 1977400 -232.73672 -232.73672 -0.15795374 -0.74657757 -0.34783756 0.62055391 -232.73672 0 1977500 -232.73672 -232.73672 -0.15430889 -0.11990984 0.60552711 -0.94854394 -232.73672 0 1977600 -232.73672 -232.73672 -0.057252343 -0.043245041 0.049680515 -0.1781925 -232.73672 0 1977700 -232.73672 -232.73672 -0.0022427751 0.0011802437 -0.012964789 0.0050562202 -232.73672 0 1977735 -232.73672 -232.73672 0.00072448277 0.0012281408 -0.0018143047 0.0027596122 -232.73672 0 Loop time of 8.32982 on 1 procs for 548 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.734577185 -232.736717415 -232.736717415 Force two-norm initial, final = 0.702227 7.89377e-06 Force max component initial, final = 0.667349 6.04374e-06 Final line search alpha, max atom move = 1 6.04374e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.738 | 6.738 | 6.738 | 0.0 | 80.89 Neigh | 0.69536 | 0.69536 | 0.69536 | 0.0 | 8.35 Comm | 0.36164 | 0.36164 | 0.36164 | 0.0 | 4.34 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.021517 | 0.021517 | 0.021517 | 0.0 | 0.26 Other | | 0.5131 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27650 ave 27650 max 27650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27650 Ave neighs/atom = 238.362 Neighbor list builds = 107 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 : 1977735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977735 -232.81545 -232.81545 -83.382224 93.047428 18.841334 -362.03544 -232.81545 0 1977800 -232.81862 -232.81862 1.1105367 1.8991543 1.7845354 -0.35207963 -232.81862 0 1977900 -232.81869 -232.81869 1.8497563 2.8714389 0.36555446 2.3122755 -232.81869 0 1978000 -232.81869 -232.81869 -0.34498896 0.31930462 -0.82006601 -0.53420548 -232.81869 0 1978100 -232.81869 -232.81869 1.060232 2.1271032 1.889146 -0.83555328 -232.81869 0 1978200 -232.81869 -232.81869 0.0070251391 -0.030350545 -0.09377784 0.1452038 -232.81869 0 1978300 -232.81869 -232.81869 0.00010145788 -0.0017359646 -0.00058323954 0.0026235778 -232.81869 0 1978400 -232.81869 -232.81869 -0.00012072243 0.0015113538 -0.00027036601 -0.001603155 -232.81869 0 1978500 -232.81869 -232.81869 -7.5028777e-06 -6.3221217e-06 -6.3744679e-06 -9.8120435e-06 -232.81869 0 1978600 -232.81869 -232.81869 3.7106867e-09 1.7829281e-09 1.6671543e-08 -7.3224112e-09 -232.81869 0 1978700 -232.81869 -232.81869 -2.3929678e-09 -2.1598789e-09 7.6375332e-10 -5.7827777e-09 -232.81869 0 1978731 -232.81869 -232.81869 3.5440803e-10 -1.0753979e-10 -1.29071e-09 2.4614739e-09 -232.81869 0 Loop time of 14.6377 on 1 procs for 996 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 = -232.815450875 -232.81869306 -232.81869306 Force two-norm initial, final = 0.837896 1.03942e-11 Force max component initial, final = 0.792652 5.38955e-12 Final line search alpha, max atom move = 1 5.38955e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.786 | 12.786 | 12.786 | 0.0 | 87.35 Neigh | 0.48449 | 0.48449 | 0.48449 | 0.0 | 3.31 Comm | 0.28187 | 0.28187 | 0.28187 | 0.0 | 1.93 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.0020833 | 0.0020833 | 0.0020833 | 0.0 | 0.01 Other | | 1.083 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27511 ave 27511 max 27511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27511 Ave neighs/atom = 237.164 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 : 1978731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978731 -232.91236 -232.91236 -105.12197 96.179212 16.4406 -427.98572 -232.91236 0 1978800 -232.91684 -232.91684 -3.2855159 -14.823397 -0.81701329 5.783862 -232.91684 0 1978900 -232.91694 -232.91694 0.57467782 2.3618912 0.67881703 -1.3166748 -232.91694 0 1979000 -232.91694 -232.91694 -0.16236037 -0.17128295 -0.15480888 -0.16098927 -232.91694 0 1979100 -232.91694 -232.91694 -0.0024354299 -0.0093412668 -0.012776749 0.014811726 -232.91694 0 1979200 -232.91694 -232.91694 -0.01512631 -0.047311818 -0.031235928 0.033168815 -232.91694 0 1979300 -232.91694 -232.91694 -0.001054501 -0.0011376192 -0.0017304814 -0.00029540235 -232.91694 0 1979400 -232.91694 -232.91694 -0.003588287 -0.0020111568 -0.0059927488 -0.0027609555 -232.91694 0 1979500 -232.91694 -232.91694 -3.0919452e-06 -8.7454571e-05 0.00013657807 -5.8399338e-05 -232.91694 0 1979600 -232.91694 -232.91694 1.0674479e-09 2.4804678e-10 2.3335648e-09 6.207321e-10 -232.91694 0 1979692 -232.91694 -232.91694 -8.9184126e-11 1.1536774e-09 -7.6917285e-10 -6.5205692e-10 -232.91694 0 Loop time of 14.2096 on 1 procs for 961 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 = -232.912359516 -232.916942366 -232.916942366 Force two-norm initial, final = 0.982871 4.92599e-12 Force max component initial, final = 0.936766 2.5239e-12 Final line search alpha, max atom move = 1 2.5239e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.079 | 12.079 | 12.079 | 0.0 | 85.01 Neigh | 0.77518 | 0.77518 | 0.77518 | 0.0 | 5.46 Comm | 0.29696 | 0.29696 | 0.29696 | 0.0 | 2.09 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0019717 | 0.0019717 | 0.0019717 | 0.0 | 0.01 Other | | 1.056 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27566 ave 27566 max 27566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27566 Ave neighs/atom = 237.638 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1979692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979692 -233.02398 -233.02398 -116.91008 102.80643 23.910977 -477.44764 -233.02398 0 1979700 -233.02793 -233.02793 -18.021838 -31.633808 5.6910187 -28.122724 -233.02793 0 1979800 -233.0298 -233.0298 1.667943 22.893996 29.459982 -47.350149 -233.0298 0 1979900 -233.02984 -233.02984 2.1664317 4.2071252 -0.65119725 2.9433671 -233.02984 0 1980000 -233.02985 -233.02985 -0.46288868 0.21584912 -1.3929209 -0.21159431 -233.02985 0 1980100 -233.02985 -233.02985 0.0059452442 -0.22430519 0.079690031 0.16245089 -233.02985 0 1980200 -233.02985 -233.02985 0.021465742 0.017455975 0.019117606 0.027823645 -233.02985 0 1980300 -233.02985 -233.02985 -0.0015100492 -0.0012563233 0.0032268734 -0.0065006977 -233.02985 0 1980400 -233.02985 -233.02985 9.5985633e-05 0.0005508858 -0.00012339372 -0.00013953519 -233.02985 0 1980500 -233.02985 -233.02985 -5.9304549e-08 1.6027804e-08 -1.2869537e-07 -6.5246079e-08 -233.02985 0 1980600 -233.02985 -233.02985 1.3752778e-10 1.9023284e-09 -2.1671956e-09 6.7745057e-10 -233.02985 0 1980615 -233.02985 -233.02985 6.5039695e-09 7.7708544e-09 7.3422443e-09 4.3988098e-09 -233.02985 0 Loop time of 13.6358 on 1 procs for 923 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 = -233.023983103 -233.029846913 -233.029846913 Force two-norm initial, final = 1.09538 2.59068e-11 Force max component initial, final = 1.04465 1.69932e-11 Final line search alpha, max atom move = 1 1.69932e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.723 | 11.723 | 11.723 | 0.0 | 85.97 Neigh | 0.69537 | 0.69537 | 0.69537 | 0.0 | 5.10 Comm | 0.3285 | 0.3285 | 0.3285 | 0.0 | 2.41 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0019314 | 0.0019314 | 0.0019314 | 0.0 | 0.01 Other | | 0.8866 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27562 ave 27562 max 27562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27562 Ave neighs/atom = 237.603 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1980615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980615 -233.14802 -233.14802 -130.21326 96.935592 33.378074 -520.95345 -233.14802 0 1980700 -233.1549 -233.1549 -8.1927642 -11.730737 18.027222 -30.874777 -233.1549 0 1980800 -233.15512 -233.15512 0.18064622 -0.35506256 1.2517077 -0.35470654 -233.15512 0 1980900 -233.15512 -233.15512 0.9979967 -0.15518304 2.738325 0.41084809 -233.15512 0 1981000 -233.15513 -233.15513 0.02306046 0.06636972 -0.0018960289 0.0047076897 -233.15513 0 1981090 -233.15513 -233.15513 0.0013041406 0.0010121263 0.0018413789 0.0010589168 -233.15513 0 Loop time of 7.67982 on 1 procs for 475 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 = -233.148024797 -233.155125491 -233.155125491 Force two-norm initial, final = 1.18951 7.88191e-06 Force max component initial, final = 1.1394 4.02593e-06 Final line search alpha, max atom move = 1 4.02593e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0593 | 6.0593 | 6.0593 | 0.0 | 78.90 Neigh | 0.95438 | 0.95438 | 0.95438 | 0.0 | 12.43 Comm | 0.17089 | 0.17089 | 0.17089 | 0.0 | 2.23 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.01 Other | | 0.4941 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27584 ave 27584 max 27584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27584 Ave neighs/atom = 237.793 Neighbor list builds = 160 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1981090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981090 -233.28114 -233.28114 -130.10968 96.610708 50.522508 -537.46226 -233.28114 0 1981100 -233.28749 -233.28749 -72.51935 -91.772121 -17.523741 -108.26219 -233.28749 0 1981200 -233.28902 -233.28902 0.76990722 -1.8543469 3.1140449 1.0500237 -233.28902 0 1981300 -233.28905 -233.28905 0.47921486 1.5683971 0.22709197 -0.35784448 -233.28905 0 1981400 -233.28905 -233.28905 0.33394563 0.78197607 0.66256857 -0.44270775 -233.28905 0 1981500 -233.28905 -233.28905 0.050301153 0.15290113 0.085679279 -0.087676953 -233.28905 0 1981600 -233.28905 -233.28905 0.0040254974 -0.001824416 0.00029310438 0.013607804 -233.28905 0 1981700 -233.28905 -233.28905 0.0031360973 -0.0051667912 0.0064315603 0.0081435228 -233.28905 0 1981800 -233.28905 -233.28905 1.7238771e-06 -3.0840654e-06 7.0121569e-06 1.2435399e-06 -233.28905 0 1981900 -233.28905 -233.28905 -4.2512033e-09 -7.6428264e-09 -3.0692514e-09 -2.0415321e-09 -233.28905 0 1982000 -233.28905 -233.28905 -2.5128041e-09 -3.4788746e-09 -3.1038582e-09 -9.5567946e-10 -233.28905 0 1982024 -233.28905 -233.28905 -1.0276965e-09 -4.8367322e-10 -6.8825997e-10 -1.9111562e-09 -233.28905 0 Loop time of 13.7484 on 1 procs for 934 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 = -233.281137342 -233.28904984 -233.28904984 Force two-norm initial, final = 1.22934 6.47206e-12 Force max component initial, final = 1.17501 4.17886e-12 Final line search alpha, max atom move = 1 4.17886e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.961 | 11.961 | 11.961 | 0.0 | 87.00 Neigh | 0.61504 | 0.61504 | 0.61504 | 0.0 | 4.47 Comm | 0.30374 | 0.30374 | 0.30374 | 0.0 | 2.21 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.0019248 | 0.0019248 | 0.0019248 | 0.0 | 0.01 Other | | 0.8667 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27568 ave 27568 max 27568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27568 Ave neighs/atom = 237.655 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 : 1982024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982024 -233.41834 -233.41834 -129.28093 79.524355 71.922077 -539.28922 -233.41834 0 1982100 -233.42619 -233.42619 22.593568 -34.647541 39.717942 62.710304 -233.42619 0 1982200 -233.42647 -233.42647 -3.3281368 -0.071033022 -6.6877837 -3.2255935 -233.42647 0 1982300 -233.42649 -233.42649 -1.1727011 -2.0913065 -0.75765248 -0.66914428 -233.42649 0 1982400 -233.42649 -233.42649 0.31281492 0.5865607 -0.32153516 0.67341923 -233.42649 0 1982500 -233.42649 -233.42649 0.091883448 0.25031726 0.10031847 -0.07498539 -233.42649 0 1982600 -233.42649 -233.42649 0.01056532 0.15214293 0.0094003876 -0.12984735 -233.42649 0 1982700 -233.42649 -233.42649 -0.027890715 -0.078684396 -0.1520578 0.14707005 -233.42649 0 1982800 -233.42649 -233.42649 -0.0179753 -0.0041392541 -0.015676898 -0.034109749 -233.42649 0 1982851 -233.42649 -233.42649 0.00060576022 0.00067493891 0.0006881596 0.00045418214 -233.42649 0 Loop time of 12.7523 on 1 procs for 827 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 = -233.418337491 -233.426489362 -233.426489362 Force two-norm initial, final = 1.23289 4.97184e-06 Force max component initial, final = 1.17851 1.50325e-06 Final line search alpha, max atom move = 1 1.50325e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.635 | 10.635 | 10.635 | 0.0 | 83.39 Neigh | 1.0691 | 1.0691 | 1.0691 | 0.0 | 8.38 Comm | 0.25825 | 0.25825 | 0.25825 | 0.0 | 2.03 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.022546 | 0.022546 | 0.022546 | 0.0 | 0.18 Other | | 0.7675 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27600 ave 27600 max 27600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27600 Ave neighs/atom = 237.931 Neighbor list builds = 182 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1982851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982851 -233.55312 -233.55312 -127.48151 51.01995 86.118676 -519.58315 -233.55312 0 1982900 -233.56001 -233.56001 27.270544 40.619952 43.439645 -2.2479641 -233.56001 0 1983000 -233.56067 -233.56067 -6.9652116 2.5786803 -3.0325083 -20.441807 -233.56067 0 1983100 -233.56082 -233.56082 -7.6887843 -10.639164 -4.7451716 -7.6820169 -233.56082 0 1983200 -233.56083 -233.56083 -0.88392458 -2.0137349 1.9711467 -2.6091855 -233.56083 0 1983300 -233.56084 -233.56084 0.30189623 -0.30162578 0.67643841 0.53087605 -233.56084 0 1983400 -233.56084 -233.56084 0.058458246 -0.011456345 0.13577469 0.051056392 -233.56084 0 1983500 -233.56084 -233.56084 0.28178121 0.35874795 -0.060097899 0.54669357 -233.56084 0 1983600 -233.56084 -233.56084 -0.068938984 -0.068479977 -0.073904989 -0.064431986 -233.56084 0 1983700 -233.56084 -233.56084 -0.00034027085 -0.0085031628 0.0034276618 0.0040546885 -233.56084 0 1983800 -233.56084 -233.56084 -1.8166531e-06 -1.5907782e-05 2.3166387e-05 -1.2708564e-05 -233.56084 0 1983862 -233.56084 -233.56084 -1.2743376e-05 -1.6926907e-05 -1.2945748e-05 -8.357473e-06 -233.56084 0 Loop time of 16.4781 on 1 procs for 1011 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 = -233.553115024 -233.560836831 -233.560836831 Force two-norm initial, final = 1.1866 5.04555e-08 Force max component initial, final = 1.135 3.69559e-08 Final line search alpha, max atom move = 1 3.69559e-08 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.071 | 13.071 | 13.071 | 0.0 | 79.32 Neigh | 1.9893 | 1.9893 | 1.9893 | 0.0 | 12.07 Comm | 0.41079 | 0.41079 | 0.41079 | 0.0 | 2.49 Output | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.00 Modify | 0.002121 | 0.002121 | 0.002121 | 0.0 | 0.01 Other | | 1.005 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27614 ave 27614 max 27614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27614 Ave neighs/atom = 238.052 Neighbor list builds = 392 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1983862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983862 -233.67765 -233.67765 -115.95609 12.188545 108.52141 -468.57822 -233.67765 0 1983900 -233.68361 -233.68361 2.5873393 -13.991288 -17.130162 38.883468 -233.68361 0 1984000 -233.6841 -233.6841 0.84364084 0.93235858 1.5199796 0.07858437 -233.6841 0 1984100 -233.68411 -233.68411 0.0086797263 0.070991288 -0.59093959 0.54598748 -233.68411 0 1984200 -233.68411 -233.68411 -0.045421554 0.15473042 -0.19790699 -0.0930881 -233.68411 0 1984300 -233.68411 -233.68411 -0.0033224419 0.01579829 -0.019235981 -0.0065296345 -233.68411 0 1984400 -233.68411 -233.68411 -0.00055197207 0.0031851951 0.00066577746 -0.0055068888 -233.68411 0 1984475 -233.68411 -233.68411 0.00057693094 -0.002692605 -0.00017967494 0.0046030728 -233.68411 0 Loop time of 8.75001 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.677651767 -233.684110544 -233.684110544 Force two-norm initial, final = 1.07888 1.33767e-05 Force max component initial, final = 1.02321 1.00536e-05 Final line search alpha, max atom move = 1 1.00536e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.472 | 7.472 | 7.472 | 0.0 | 85.39 Neigh | 0.49221 | 0.49221 | 0.49221 | 0.0 | 5.63 Comm | 0.24412 | 0.24412 | 0.24412 | 0.0 | 2.79 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.017616 | 0.017616 | 0.017616 | 0.0 | 0.20 Other | | 0.5238 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27612 ave 27612 max 27612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27612 Ave neighs/atom = 238.034 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1984475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984475 -233.78347 -233.78347 -97.103137 -34.401429 132.91594 -389.82392 -233.78347 0 1984500 -233.78762 -233.78762 -87.176455 -113.87965 -31.666507 -115.98321 -233.78762 0 1984600 -233.78802 -233.78802 -3.4972306 -9.9320698 1.8614591 -2.4210812 -233.78802 0 1984700 -233.78805 -233.78805 -0.50955653 0.53205354 -0.73419587 -1.3265273 -233.78805 0 1984800 -233.78805 -233.78805 0.059166286 0.14610006 0.31279596 -0.28139716 -233.78805 0 1984900 -233.78805 -233.78805 -0.079466522 -0.056751787 -0.03053726 -0.15111052 -233.78805 0 1985000 -233.78805 -233.78805 -0.21775796 0.024390022 -0.040022834 -0.63764105 -233.78805 0 1985100 -233.78805 -233.78805 -0.036238285 -0.097521736 0.044817917 -0.056011035 -233.78805 0 1985200 -233.78805 -233.78805 -0.19152382 0.015201408 -0.32132605 -0.26844681 -233.78805 0 1985300 -233.78805 -233.78805 -0.00041299191 -2.6678449e-05 -0.0013858323 0.00017353498 -233.78805 0 1985382 -233.78805 -233.78805 -7.8099324e-05 -0.00020203221 -5.7527321e-05 2.5261562e-05 -233.78805 0 Loop time of 12.6415 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.783468554 -233.788049108 -233.788049108 Force two-norm initial, final = 0.925636 4.9213e-07 Force max component initial, final = 0.850955 4.40899e-07 Final line search alpha, max atom move = 1 4.40899e-07 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.759 | 10.759 | 10.759 | 0.0 | 85.11 Neigh | 0.71506 | 0.71506 | 0.71506 | 0.0 | 5.66 Comm | 0.37377 | 0.37377 | 0.37377 | 0.0 | 2.96 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.0018439 | 0.0018439 | 0.0018439 | 0.0 | 0.01 Other | | 0.7913 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27607 ave 27607 max 27607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27607 Ave neighs/atom = 237.991 Neighbor list builds = 117 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 : 1985382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985382 -233.863 -233.863 -77.007954 -92.396953 154.29479 -292.9217 -233.863 0 1985400 -233.86526 -233.86526 6.6608262 5.3428541 10.244999 4.3946256 -233.86526 0 1985500 -233.86561 -233.86561 -1.8490367 -3.7291474 -0.36128512 -1.4566775 -233.86561 0 1985600 -233.86563 -233.86563 4.5473159 2.0016439 2.5168765 9.1234274 -233.86563 0 1985700 -233.86564 -233.86564 -0.54349722 -0.95403266 0.29137799 -0.96783697 -233.86564 0 1985800 -233.86564 -233.86564 -0.69977919 -0.76980332 -0.59780959 -0.73172465 -233.86564 0 1985900 -233.86564 -233.86564 -0.15591903 -0.26922611 -0.10075742 -0.097773552 -233.86564 0 1986000 -233.86564 -233.86564 -0.19924653 0.018914394 -0.35752501 -0.25912898 -233.86564 0 1986100 -233.86564 -233.86564 0.22083879 -0.77574635 -0.21893102 1.6571938 -233.86564 0 1986200 -233.86564 -233.86564 0.00039470804 -0.097015657 0.014921803 0.083277978 -233.86564 0 1986300 -233.86564 -233.86564 0.053293934 0.033715148 0.074740156 0.051426499 -233.86564 0 1986400 -233.86564 -233.86564 0.0044439017 0.011997347 0.0036245653 -0.0022902072 -233.86564 0 1986500 -233.86564 -233.86564 0.00021394094 0.0036613776 -0.0023161291 -0.00070342569 -233.86564 0 1986600 -233.86564 -233.86564 -2.5263803e-05 -2.2075198e-05 -3.0387958e-05 -2.3328253e-05 -233.86564 0 1986700 -233.86564 -233.86564 3.1882296e-08 -9.2979893e-08 1.4676707e-07 4.1859712e-08 -233.86564 0 1986707 -233.86564 -233.86564 -8.2316927e-09 -1.6773965e-08 -6.5794813e-09 -1.3416316e-09 -233.86564 0 Loop time of 18.424 on 1 procs for 1325 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.863003025 -233.865641125 -233.865641125 Force two-norm initial, final = 0.766184 6.73163e-11 Force max component initial, final = 0.639262 3.66036e-11 Final line search alpha, max atom move = 1 3.66036e-11 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.963 | 15.963 | 15.963 | 0.0 | 86.64 Neigh | 0.94083 | 0.94083 | 0.94083 | 0.0 | 5.11 Comm | 0.63434 | 0.63434 | 0.63434 | 0.0 | 3.44 Output | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.00 Modify | 0.035194 | 0.035194 | 0.035194 | 0.0 | 0.19 Other | | 0.8501 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27623 ave 27623 max 27623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27623 Ave neighs/atom = 238.129 Neighbor list builds = 160 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1986707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986707 -233.9118 -233.9118 -47.886013 -140.11767 174.86742 -178.40779 -233.9118 0 1986800 -233.91286 -233.91286 -3.1225293 1.4126986 -5.3508146 -5.4294718 -233.91286 0 1986900 -233.91288 -233.91288 -0.92705673 -1.4010074 -0.94222223 -0.43794061 -233.91288 0 1987000 -233.91288 -233.91288 0.3206942 0.13121638 0.24777013 0.5830961 -233.91288 0 1987100 -233.91288 -233.91288 -0.02711763 -0.014620729 -0.03029102 -0.036441143 -233.91288 0 1987200 -233.91288 -233.91288 -0.010842278 0.0049204359 0.014195807 -0.051643076 -233.91288 0 1987300 -233.91288 -233.91288 -0.0028900371 0.0022416209 -0.012303051 0.0013913187 -233.91288 0 1987354 -233.91288 -233.91288 -0.015366169 0.012999685 -0.039224544 -0.019873649 -233.91288 0 Loop time of 9.19613 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 = -233.911803422 -233.912879917 -233.912879917 Force two-norm initial, final = 0.632392 0.000111151 Force max component initial, final = 0.389276 8.5549e-05 Final line search alpha, max atom move = 1 8.5549e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7588 | 7.7588 | 7.7588 | 0.0 | 84.37 Neigh | 0.52761 | 0.52761 | 0.52761 | 0.0 | 5.74 Comm | 0.21689 | 0.21689 | 0.21689 | 0.0 | 2.36 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.021687 | 0.021687 | 0.021687 | 0.0 | 0.24 Other | | 0.6709 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 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 : 1987354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987354 -233.92953 -233.92953 -16.615816 -175.01877 188.38318 -63.211861 -233.92953 0 1987400 -233.9298 -233.9298 -0.25747479 1.0871211 1.4901729 -3.3497184 -233.9298 0 1987500 -233.92981 -233.92981 -0.026629212 -1.058614 0.12268312 0.85604328 -233.92981 0 1987600 -233.92981 -233.92981 -0.16154486 -0.20963391 -0.84940172 0.57440105 -233.92981 0 1987700 -233.92981 -233.92981 -0.50960431 -0.24052935 -0.59462968 -0.69365391 -233.92981 0 1987800 -233.92981 -233.92981 0.076798294 0.10810197 0.065070923 0.057221985 -233.92981 0 1987900 -233.92981 -233.92981 0.00060771147 0.00042733991 0.0007807034 0.00061509111 -233.92981 0 1988000 -233.92981 -233.92981 9.1932223e-06 -2.9287034e-05 2.5108287e-05 3.1758414e-05 -233.92981 0 1988100 -233.92981 -233.92981 -2.366825e-08 4.2109411e-06 -2.2867263e-06 -1.9952196e-06 -233.92981 0 1988200 -233.92981 -233.92981 -1.3476213e-09 3.8748269e-09 -5.1303474e-08 4.3385783e-08 -233.92981 0 1988277 -233.92981 -233.92981 -2.0924198e-09 -4.4788924e-09 -3.78298e-10 -1.4200691e-09 -233.92981 0 Loop time of 12.4404 on 1 procs for 923 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.929534552 -233.929811666 -233.929811666 Force two-norm initial, final = 0.578937 1.26902e-11 Force max component initial, final = 0.410995 9.77419e-12 Final line search alpha, max atom move = 1 9.77419e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.191 | 11.191 | 11.191 | 0.0 | 89.95 Neigh | 0.14524 | 0.14524 | 0.14524 | 0.0 | 1.17 Comm | 0.18525 | 0.18525 | 0.18525 | 0.0 | 1.49 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0018642 | 0.0018642 | 0.0018642 | 0.0 | 0.01 Other | | 0.9171 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27690 ave 27690 max 27690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27690 Ave neighs/atom = 238.707 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 : 1988277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988277 -233.92038 -233.92038 9.5087096 -199.44115 192.50465 35.462633 -233.92038 0 1988300 -233.92057 -233.92057 2.0260755 1.4175896 2.4302516 2.2303851 -233.92057 0 1988400 -233.92058 -233.92058 -0.58280012 0.90352423 -1.3313114 -1.3206132 -233.92058 0 1988500 -233.92058 -233.92058 -0.65299004 -0.24850098 -1.5654432 -0.14502593 -233.92058 0 1988600 -233.92058 -233.92058 0.035531214 -0.012387705 0.060029376 0.058951972 -233.92058 0 1988700 -233.92058 -233.92058 0.0044091342 -0.014692428 0.034501741 -0.0065819105 -233.92058 0 1988800 -233.92058 -233.92058 3.8058199e-05 -2.6940147e-05 5.5414115e-05 8.5700629e-05 -233.92058 0 1988848 -233.92058 -233.92058 5.8376663e-05 -0.00053536402 0.00039551357 0.00031498044 -233.92058 0 Loop time of 7.64116 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.920376858 -233.920580639 -233.920580639 Force two-norm initial, final = 0.6101 1.62321e-06 Force max component initial, final = 0.435103 1.1684e-06 Final line search alpha, max atom move = 1 1.1684e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9164 | 6.9164 | 6.9164 | 0.0 | 90.52 Neigh | 0.05448 | 0.05448 | 0.05448 | 0.0 | 0.71 Comm | 0.16975 | 0.16975 | 0.16975 | 0.0 | 2.22 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.01 Other | | 0.4992 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27682 ave 27682 max 27682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27682 Ave neighs/atom = 238.638 Neighbor list builds = 20 Dangerous builds = 11 All done Total wall time: 7:48:31 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.93959 4.93959 4.93959 Created orthogonal box = (0 0 0) to (6.04973 3.49282 165.409) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.06631 6.98563 8.55561 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 1 1 28 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) = 4.405 | 4.405 | 4.405 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -232.61533 -232.61533 1256.0846 -749.83573 -749.83573 5267.9251 -232.61533 0 100 -233.27646 -233.27646 -28.829401 -76.380934 -40.707694 30.600424 -233.27646 0 200 -233.2807 -233.2807 40.494445 50.488996 -56.796319 127.79066 -233.2807 0 300 -233.28358 -233.28358 -24.18618 7.1579296 -51.108381 -28.608089 -233.28358 0 400 -233.72103 -233.72103 -104.17343 -329.80968 246.63863 -229.34925 -233.72103 0 500 -233.84389 -233.84389 18.13514 93.163677 -126.78485 88.026597 -233.84389 0 600 -233.88021 -233.88021 0.41118968 71.615018 -58.57665 -11.804799 -233.88021 0 700 -233.91104 -233.91104 -9.8700948 -4.0867888 -21.755221 -3.7682745 -233.91104 0 800 -233.91837 -233.91837 -6.3226244 -39.86213 8.000192 12.894065 -233.91837 0 900 -233.92289 -233.92289 1.4151715 -0.73140219 3.5873664 1.3895502 -233.92289 0 1000 -233.92728 -233.92728 -55.174914 -190.84368 14.328056 10.990885 -233.92728 0 1100 -233.93635 -233.93635 22.674324 -50.015757 22.877904 95.160826 -233.93635 0 1200 -233.9377 -233.9377 14.787656 20.612099 29.403651 -5.6527822 -233.9377 0 1300 -233.93934 -233.93934 4.0258283 -12.0015 26.25846 -2.1794756 -233.93934 0 1400 -233.93974 -233.93974 -2.6496243 -3.0571044 -2.6453213 -2.2464472 -233.93974 0 1500 -233.94021 -233.94021 -9.3526583 -19.134005 -7.9271961 -0.9967735 -233.94021 0 1600 -233.9403 -233.9403 10.345866 15.610182 3.8152782 11.612138 -233.9403 0 1700 -233.94035 -233.94035 8.7734047 5.5370937 17.29899 3.4841299 -233.94035 0 1800 -233.94043 -233.94043 6.1374206 -1.4178939 11.258232 8.5719242 -233.94043 0 1900 -233.94052 -233.94052 5.1543011 0.99047303 10.104369 4.3680612 -233.94052 0 2000 -233.94053 -233.94053 0.0062820724 0.56803691 -0.66446785 0.11527716 -233.94053 0 2100 -233.94053 -233.94053 0.11497638 0.33807713 -0.25650412 0.26335613 -233.94053 0 2200 -233.94053 -233.94053 0.073544686 0.1935362 0.17664817 -0.14955031 -233.94053 0 2300 -233.94053 -233.94053 0.0014678653 -0.00090444162 -0.0085470606 0.013855098 -233.94053 0 2400 -233.94053 -233.94053 -0.00032093046 -0.0081965212 0.00085715873 0.0063765711 -233.94053 0 2500 -233.94053 -233.94053 0.00092186487 -0.00095080997 0.0041677283 -0.00045132373 -233.94053 0 2600 -233.94053 -233.94053 0.0016905232 0.0018023021 0.0004764596 0.0027928079 -233.94053 0 2700 -233.94053 -233.94053 0.00012801938 0.00070267372 -0.00045849916 0.00013988357 -233.94053 0 2800 -233.94053 -233.94053 3.1695417e-06 3.1840996e-05 1.212513e-05 -3.4457501e-05 -233.94053 0 2900 -233.94053 -233.94053 4.5565728e-06 1.7142805e-05 1.2723721e-05 -1.6196808e-05 -233.94053 0 3000 -233.94053 -233.94053 6.5020379e-08 -3.8538904e-07 3.9855927e-07 1.8189091e-07 -233.94053 0 3100 -233.94053 -233.94053 4.1111091e-09 -9.131706e-10 3.0449375e-08 -1.7202877e-08 -233.94053 0 3200 -233.94053 -233.94053 -3.1682887e-09 -4.2310475e-09 6.9492465e-10 -5.9687432e-09 -233.94053 0 3300 -233.94053 -233.94053 8.697903e-09 8.9357271e-10 1.457265e-08 1.0627486e-08 -233.94053 0 3322 -233.94053 -233.94053 -1.0005722e-09 -3.9824106e-09 -3.2051072e-09 4.1858011e-09 -233.94053 0 Loop time of 51.1471 on 1 procs for 3322 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.615327014 -233.940531896 -233.940531896 Force two-norm initial, final = 12.4008 1.52307e-11 Force max component initial, final = 11.4921 9.13141e-12 Final line search alpha, max atom move = 1 9.13141e-12 Iterations, force evaluations = 3322 6641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.266 | 40.266 | 40.266 | 0.0 | 78.73 Neigh | 6.4337 | 6.4337 | 6.4337 | 0.0 | 12.58 Comm | 1.7935 | 1.7935 | 1.7935 | 0.0 | 3.51 Output | 0.021653 | 0.021653 | 0.021653 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.633 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27887 ave 27887 max 27887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27887 Ave neighs/atom = 240.405 Neighbor list builds = 1301 Dangerous builds = 827 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3322 -232.58822 -232.58822 1274.5882 981.02809 -2457.0804 5299.8171 -232.58822 0 3400 -233.40008 -233.40008 28.434818 416.39798 -135.45063 -195.6429 -233.40008 0 3500 -233.63716 -233.63716 61.752811 -267.66959 630.69185 -177.76383 -233.63716 0 3600 -233.88019 -233.88019 16.966122 -100.73801 -10.493066 162.12944 -233.88019 0 3700 -233.91943 -233.91943 54.977667 37.864211 18.152202 108.91659 -233.91943 0 3800 -233.92493 -233.92493 -13.363236 -0.26340184 -97.703591 57.877285 -233.92493 0 3900 -233.92781 -233.92781 -8.4812216 20.903586 -37.700392 -8.6468584 -233.92781 0 4000 -233.92906 -233.92906 3.8523478 2.9662188 7.6162601 0.97456441 -233.92906 0 4100 -233.92936 -233.92936 2.1577224 3.7480397 2.7811721 -0.056044399 -233.92936 0 4200 -233.92975 -233.92975 10.239491 7.3688497 14.048377 9.3012472 -233.92975 0 4300 -233.92993 -233.92993 0.086645066 2.3063848 -0.76047541 -1.2859742 -233.92993 0 4400 -233.92995 -233.92995 -0.59645968 -1.0496703 -0.13106635 -0.60864234 -233.92995 0 4500 -233.92996 -233.92996 -0.024372311 1.4695985 -0.73300476 -0.80971068 -233.92996 0 4600 -233.92997 -233.92997 0.056660668 0.053068164 0.042165525 0.074748313 -233.92997 0 4700 -233.92997 -233.92997 -3.0359713 -1.9410334 -3.8456049 -3.3212756 -233.92997 0 4800 -233.92997 -233.92997 0.013102518 -0.3179757 0.40067159 -0.043388331 -233.92997 0 4900 -233.92997 -233.92997 0.090178345 -0.23586227 0.58925746 -0.082860156 -233.92997 0 5000 -233.92997 -233.92997 -0.045819866 0.37949783 -0.6006929 0.083735471 -233.92997 0 5100 -233.92997 -233.92997 1.0578788 2.2179791 -1.1126511 2.0683085 -233.92997 0 5200 -233.92998 -233.92998 -0.0034371409 0.004874142 -0.030741542 0.015555977 -233.92998 0 5300 -233.92998 -233.92998 -0.0023531227 0.044810249 -0.0016196879 -0.050249929 -233.92998 0 5400 -233.92998 -233.92998 -0.018833944 -0.02858533 -0.0039009949 -0.024015508 -233.92998 0 5500 -233.92998 -233.92998 6.2484351e-05 0.00015957604 -3.8258117e-05 6.6135132e-05 -233.92998 0 5600 -233.92998 -233.92998 0.0015180405 0.0012149052 0.0015744664 0.0017647498 -233.92998 0 5700 -233.92998 -233.92998 9.5456547e-06 7.5637524e-06 1.6045017e-05 5.0281948e-06 -233.92998 0 5800 -233.92998 -233.92998 -2.1742424e-06 -3.1178578e-06 -3.2060206e-06 -1.9884862e-07 -233.92998 0 5900 -233.92998 -233.92998 6.1309887e-06 2.0824088e-06 7.4998161e-06 8.8107413e-06 -233.92998 0 6000 -233.92998 -233.92998 -3.4297829e-07 -1.5699695e-06 7.3894572e-07 -1.9791109e-07 -233.92998 0 6100 -233.92998 -233.92998 2.8406553e-08 -3.6226786e-08 4.2240517e-08 7.9205928e-08 -233.92998 0 6188 -233.92998 -233.92998 -7.6628938e-09 -5.9172313e-09 -1.969203e-09 -1.5102247e-08 -233.92998 0 Loop time of 41.9789 on 1 procs for 2866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.588221229 -233.929975484 -233.929975484 Force two-norm initial, final = 13.5252 5.45499e-11 Force max component initial, final = 11.5619 3.29445e-11 Final line search alpha, max atom move = 1 3.29445e-11 Iterations, force evaluations = 2866 5730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.521 | 34.521 | 34.521 | 0.0 | 82.23 Neigh | 3.6523 | 3.6523 | 3.6523 | 0.0 | 8.70 Comm | 1.3483 | 1.3483 | 1.3483 | 0.0 | 3.21 Output | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.456 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 Neighbor list builds = 757 Dangerous builds = 459 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6188 -233.92963 -233.92963 0.34825225 -31.751625 31.509198 1.287184 -233.92963 0 6200 -233.92964 -233.92964 -0.040271847 -0.1145802 0.053479638 -0.059714982 -233.92964 0 6300 -233.92964 -233.92964 -0.00092500436 -0.013136835 -0.0066372881 0.01699911 -233.92964 0 6400 -233.92964 -233.92964 -0.0038832827 -0.02304409 0.0091902484 0.0022039931 -233.92964 0 6426 -233.92964 -233.92964 -0.00067681544 -0.00022916567 -0.0010792868 -0.0007219938 -233.92964 0 Loop time of 3.15793 on 1 procs for 238 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.929632361 -233.929636902 -233.929636902 Force two-norm initial, final = 0.0976611 3.23674e-06 Force max component initial, final = 0.0692697 2.35445e-06 Final line search alpha, max atom move = 1 2.35445e-06 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8534 | 2.8534 | 2.8534 | 0.0 | 90.36 Neigh | 0.0017722 | 0.0017722 | 0.0017722 | 0.0 | 0.06 Comm | 0.094474 | 0.094474 | 0.094474 | 0.0 | 2.99 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.02 Other | | 0.2077 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 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 : 6426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6426 -233.92864 -233.92864 1.0072628 -32.243784 31.497279 3.768294 -233.92864 0 6500 -233.92864 -233.92864 0.020048627 0.06319878 -0.026016291 0.022963393 -233.92864 0 6600 -233.92864 -233.92864 0.0018766966 0.010958441 -0.0088461065 0.0035177551 -233.92864 0 6700 -233.92864 -233.92864 0.00060564559 0.0003561469 0.0007722015 0.00068858838 -233.92864 0 6800 -233.92864 -233.92864 2.346169e-07 2.6237728e-07 2.073242e-07 2.3414922e-07 -233.92864 0 6881 -233.92864 -233.92864 -1.3313337e-11 1.7217556e-08 -3.5675288e-08 1.8417792e-08 -233.92864 0 Loop time of 6.03369 on 1 procs for 455 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.928635259 -233.928640176 -233.928640176 Force two-norm initial, final = 0.0987264 9.61166e-11 Force max component initial, final = 0.0703434 7.78255e-11 Final line search alpha, max atom move = 1 7.78255e-11 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.406 | 5.406 | 5.406 | 0.0 | 89.60 Neigh | 0.01817 | 0.01817 | 0.01817 | 0.0 | 0.30 Comm | 0.1591 | 0.1591 | 0.1591 | 0.0 | 2.64 Output | 0.020559 | 0.020559 | 0.020559 | 0.0 | 0.34 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.01 Other | | 0.429 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 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 : 6881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6881 -233.92701 -233.92701 1.6391657 -32.665299 31.444321 6.1384748 -233.92701 0 6900 -233.92701 -233.92701 0.19560689 0.025466287 0.25466421 0.30669018 -233.92701 0 7000 -233.92702 -233.92702 -0.0061271334 -0.02425236 -0.036855915 0.042726875 -233.92702 0 7100 -233.92702 -233.92702 0.12785391 0.11512173 0.15180512 0.11663489 -233.92702 0 7200 -233.92702 -233.92702 -0.0045216614 0.0013602664 0.0072185425 -0.022143793 -233.92702 0 7300 -233.92702 -233.92702 1.8259755e-05 0.00027904331 1.1563224e-05 -0.00023582727 -233.92702 0 7400 -233.92702 -233.92702 -1.3653051e-08 -5.7271014e-08 -2.7543459e-08 4.385532e-08 -233.92702 0 7483 -233.92702 -233.92702 -1.9381274e-09 -4.3822243e-09 -1.0900617e-09 -3.4209629e-10 -233.92702 0 Loop time of 7.9811 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.92700943 -233.927015028 -233.927015028 Force two-norm initial, final = 0.0998968 1.178e-11 Force max component initial, final = 0.0712632 9.56093e-12 Final line search alpha, max atom move = 1 9.56093e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3365 | 7.3365 | 7.3365 | 0.0 | 91.92 Neigh | 0.022106 | 0.022106 | 0.022106 | 0.0 | 0.28 Comm | 0.12989 | 0.12989 | 0.12989 | 0.0 | 1.63 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.021544 | 0.021544 | 0.021544 | 0.0 | 0.27 Other | | 0.4708 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 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 : 7483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7483 -233.92479 -233.92479 2.2405252 -33.016763 31.347493 8.3908458 -233.92479 0 7500 -233.92479 -233.92479 -0.016421651 0.10786479 -0.0042217459 -0.15290799 -233.92479 0 7600 -233.92479 -233.92479 0.3342205 0.20652302 0.53400181 0.26213669 -233.92479 0 7700 -233.92479 -233.92479 0.088267797 0.10787946 0.0024156521 0.15450828 -233.92479 0 7800 -233.92479 -233.92479 0.0030746033 0.026535053 0.0050901659 -0.022401409 -233.92479 0 7900 -233.92479 -233.92479 0.00024278953 -0.0072788919 0.011606041 -0.00359878 -233.92479 0 8000 -233.92479 -233.92479 1.7212429e-07 4.1317722e-07 1.0566473e-06 -9.5345167e-07 -233.92479 0 8100 -233.92479 -233.92479 1.8929475e-10 2.4480622e-09 1.1671975e-11 -1.89185e-09 -233.92479 0 Loop time of 8.19365 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.924786055 -233.924792588 -233.924792588 Force two-norm initial, final = 0.10112 1.42574e-11 Force max component initial, final = 0.0720302 5.3411e-12 Final line search alpha, max atom move = 1 5.3411e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2134 | 7.2134 | 7.2134 | 0.0 | 88.04 Neigh | 0.044401 | 0.044401 | 0.044401 | 0.0 | 0.54 Comm | 0.20438 | 0.20438 | 0.20438 | 0.0 | 2.49 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.02 Other | | 0.7301 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27690 ave 27690 max 27690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27690 Ave neighs/atom = 238.707 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 : 8100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8100 -233.922 -233.922 2.810808 -33.298143 31.208436 10.522131 -233.922 0 8200 -233.92201 -233.92201 -0.18977035 -0.29923848 -0.16207565 -0.10799692 -233.92201 0 8300 -233.92201 -233.92201 0.00046746325 0.0013402791 0.0013410798 -0.0012789691 -233.92201 0 8317 -233.92201 -233.92201 -0.0093515501 -0.0081501536 -0.0061317026 -0.013772794 -233.92201 0 Loop time of 2.92458 on 1 procs for 217 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.921997507 -233.92200518 -233.92200518 Force two-norm initial, final = 0.102351 3.79937e-05 Force max component initial, final = 0.0726444 3.00471e-05 Final line search alpha, max atom move = 1 3.00471e-05 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5223 | 2.5223 | 2.5223 | 0.0 | 86.24 Neigh | 0.038144 | 0.038144 | 0.038144 | 0.0 | 1.30 Comm | 0.11418 | 0.11418 | 0.11418 | 0.0 | 3.90 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.01 Other | | 0.2495 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27690 ave 27690 max 27690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27690 Ave neighs/atom = 238.707 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 : 8317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8317 -233.91868 -233.91868 3.3396532 -33.518158 31.021825 12.515293 -233.91868 0 8400 -233.91869 -233.91869 0.061729779 -0.57232431 0.081609217 0.67590443 -233.91869 0 8500 -233.91869 -233.91869 0.031119153 0.049502374 0.032368678 0.011486408 -233.91869 0 8600 -233.91869 -233.91869 0.025466188 -0.013486927 0.044136886 0.045748605 -233.91869 0 8700 -233.91869 -233.91869 0.011192226 0.0075361322 0.0098904161 0.01615013 -233.91869 0 8762 -233.91869 -233.91869 3.1462154e-06 -1.3373075e-05 -1.1596201e-05 3.4407923e-05 -233.91869 0 Loop time of 5.93556 on 1 procs for 445 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.918677126 -233.918686103 -233.918686103 Force two-norm initial, final = 0.103547 1.31822e-07 Force max component initial, final = 0.0731249 7.50655e-08 Final line search alpha, max atom move = 1 7.50655e-08 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3595 | 5.3595 | 5.3595 | 0.0 | 90.29 Neigh | 0.025947 | 0.025947 | 0.025947 | 0.0 | 0.44 Comm | 0.19555 | 0.19555 | 0.19555 | 0.0 | 3.29 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.01 Other | | 0.3536 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27691 ave 27691 max 27691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27691 Ave neighs/atom = 238.716 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 : 8762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8762 -233.91486 -233.91486 3.8542749 -33.65287 30.806674 14.409021 -233.91486 0 8800 -233.91487 -233.91487 0.11665884 0.080942621 0.077341315 0.19169258 -233.91487 0 8900 -233.91487 -233.91487 0.10238273 0.031631381 0.2153635 0.060153311 -233.91487 0 9000 -233.91487 -233.91487 0.047538959 0.097873349 -0.018761326 0.063504854 -233.91487 0 9100 -233.91487 -233.91487 0.026182366 -0.013986416 0.074984663 0.01754885 -233.91487 0 9200 -233.91487 -233.91487 0.0002231115 0.0035299051 -0.00118893 -0.0016716406 -233.91487 0 9300 -233.91487 -233.91487 -1.9874969e-05 -0.00010980664 4.7796117e-05 2.3856111e-06 -233.91487 0 9400 -233.91487 -233.91487 0.00010581942 0.00014940063 -6.6044884e-06 0.00017466213 -233.91487 0 9500 -233.91487 -233.91487 -2.4998471e-08 2.1248133e-09 -2.874381e-08 -4.8376416e-08 -233.91487 0 9558 -233.91487 -233.91487 -2.3139055e-08 -2.4049042e-08 -1.1199276e-08 -3.4168846e-08 -233.91487 0 Loop time of 10.5349 on 1 procs for 796 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 = -233.914859045 -233.91486942 -233.91486942 Force two-norm initial, final = 0.104685 1.02967e-10 Force max component initial, final = 0.0734194 7.45445e-11 Final line search alpha, max atom move = 1 7.45445e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5564 | 9.5564 | 9.5564 | 0.0 | 90.71 Neigh | 0.025796 | 0.025796 | 0.025796 | 0.0 | 0.24 Comm | 0.32454 | 0.32454 | 0.32454 | 0.0 | 3.08 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0015576 | 0.0015576 | 0.0015576 | 0.0 | 0.01 Other | | 0.6263 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27645 ave 27645 max 27645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27645 Ave neighs/atom = 238.319 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 : 9558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9558 -233.91058 -233.91058 4.3259891 -33.72793 30.545863 16.160034 -233.91058 0 9600 -233.91059 -233.91059 0.077103638 0.2007259 -0.48332947 0.51391448 -233.91059 0 9700 -233.91059 -233.91059 0.021589706 -0.0008756954 0.0089422083 0.056702605 -233.91059 0 9800 -233.91059 -233.91059 0.0090390078 0.041558151 0.00020883721 -0.014649965 -233.91059 0 9900 -233.91059 -233.91059 0.0049057503 -0.00035943214 0.023691036 -0.0086143532 -233.91059 0 10000 -233.91059 -233.91059 -3.5038618e-06 -0.0002412717 -0.00021404451 0.00044480463 -233.91059 0 10100 -233.91059 -233.91059 -3.1148566e-07 -1.3833806e-07 -1.3461419e-07 -6.6150471e-07 -233.91059 0 10200 -233.91059 -233.91059 3.9894107e-10 5.7389005e-10 6.4673988e-10 -2.3806737e-11 -233.91059 0 10202 -233.91059 -233.91059 -1.1226784e-09 -9.2236806e-09 -3.3005051e-09 9.1561506e-09 -233.91059 0 Loop time of 8.54762 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.910577913 -233.91058976 -233.91058976 Force two-norm initial, final = 0.10572 2.95797e-11 Force max component initial, final = 0.0735838 2.01246e-11 Final line search alpha, max atom move = 1 2.01246e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7113 | 7.7113 | 7.7113 | 0.0 | 90.22 Neigh | 0.024081 | 0.024081 | 0.024081 | 0.0 | 0.28 Comm | 0.22672 | 0.22672 | 0.22672 | 0.0 | 2.65 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.01 Other | | 0.584 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27645 ave 27645 max 27645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27645 Ave neighs/atom = 238.319 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 : 10202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10202 -233.90587 -233.90587 4.7636908 -33.736356 30.246526 17.780902 -233.90587 0 10300 -233.90588 -233.90588 -0.034670136 -0.029704793 -0.02767287 -0.046632745 -233.90588 0 10400 -233.90588 -233.90588 -0.00029826188 0.00011464486 -0.0035491418 0.0025397113 -233.90588 0 10500 -233.90588 -233.90588 3.9484404e-05 -0.00018347833 0.00021084794 9.1083604e-05 -233.90588 0 10600 -233.90588 -233.90588 5.6465307e-08 -1.6610244e-05 1.4178396e-05 2.6012434e-06 -233.90588 0 10700 -233.90588 -233.90588 -3.159584e-09 -2.3482045e-09 1.7175161e-09 -8.8480635e-09 -233.90588 0 10728 -233.90588 -233.90588 -1.0895565e-09 -2.0425993e-09 -1.5771493e-09 3.5107929e-10 -233.90588 0 Loop time of 6.97267 on 1 procs for 526 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 = -233.905868773 -233.905882118 -233.905882118 Force two-norm initial, final = 0.106632 9.41133e-12 Force max component initial, final = 0.0736029 4.45668e-12 Final line search alpha, max atom move = 1 4.45668e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3616 | 6.3616 | 6.3616 | 0.0 | 91.24 Neigh | 0.04798 | 0.04798 | 0.04798 | 0.0 | 0.69 Comm | 0.20006 | 0.20006 | 0.20006 | 0.0 | 2.87 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.01 Other | | 0.3618 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27644 ave 27644 max 27644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27644 Ave neighs/atom = 238.31 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 : 10728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10728 -233.90077 -233.90077 5.1670879 -33.679537 29.909886 19.270915 -233.90077 0 10800 -233.90078 -233.90078 -0.0011044215 0.047114518 -0.010995767 -0.039432016 -233.90078 0 10900 -233.90078 -233.90078 -0.074720553 -0.31463794 -0.02779881 0.11827509 -233.90078 0 11000 -233.90078 -233.90078 0.00071038251 0.011521919 0.0017518741 -0.011142645 -233.90078 0 11100 -233.90078 -233.90078 -0.00013570085 -0.0062294888 0.0057471298 7.5256494e-05 -233.90078 0 11153 -233.90078 -233.90078 -3.7396551e-06 4.149606e-06 -7.9518885e-06 -7.4166827e-06 -233.90078 0 Loop time of 5.64688 on 1 procs for 425 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.900766842 -233.900781674 -233.900781674 Force two-norm initial, final = 0.107398 1.78093e-07 Force max component initial, final = 0.0734798 4.26668e-08 Final line search alpha, max atom move = 0.5 2.13334e-08 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0904 | 5.0904 | 5.0904 | 0.0 | 90.14 Neigh | 0.04786 | 0.04786 | 0.04786 | 0.0 | 0.85 Comm | 0.11695 | 0.11695 | 0.11695 | 0.0 | 2.07 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.01 Other | | 0.3907 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27660 ave 27660 max 27660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27660 Ave neighs/atom = 238.448 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 : 11153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11153 -233.89531 -233.89531 5.5360491 -33.559046 29.537232 20.629961 -233.89531 0 11200 -233.89532 -233.89532 -0.51107918 -0.385474 -1.5885001 0.44073655 -233.89532 0 11300 -233.89532 -233.89532 -0.052918114 -0.19156359 0.040934826 -0.0081255785 -233.89532 0 11400 -233.89532 -233.89532 0.07513039 -0.021876576 0.059881517 0.18738623 -233.89532 0 11500 -233.89532 -233.89532 0.0032088642 0.0053201764 -0.0025604671 0.0068668833 -233.89532 0 11600 -233.89532 -233.89532 1.8451207e-07 -1.2305886e-07 7.5101406e-07 -7.4418982e-08 -233.89532 0 11641 -233.89532 -233.89532 2.5336301e-08 2.398794e-07 -1.6783199e-07 3.9614957e-09 -233.89532 0 Loop time of 6.54495 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.895307349 -233.895323623 -233.895323623 Force two-norm initial, final = 0.107999 6.51657e-10 Force max component initial, final = 0.0732178 5.23397e-10 Final line search alpha, max atom move = 1 5.23397e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8689 | 5.8689 | 5.8689 | 0.0 | 89.67 Neigh | 0.075407 | 0.075407 | 0.075407 | 0.0 | 1.15 Comm | 0.16971 | 0.16971 | 0.16971 | 0.0 | 2.59 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.01 Other | | 0.4297 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27676 ave 27676 max 27676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27676 Ave neighs/atom = 238.586 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 : 11641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11641 -233.88953 -233.88953 5.8706098 -33.376617 29.129952 21.858494 -233.88953 0 11700 -233.88954 -233.88954 0.016714631 0.014761386 0.027796079 0.0075864273 -233.88954 0 11800 -233.88954 -233.88954 -0.016580578 -0.025405347 -0.0089349657 -0.015401423 -233.88954 0 11900 -233.88954 -233.88954 0.0022896231 -0.012173373 -0.0072227611 0.026265004 -233.88954 0 12000 -233.88954 -233.88954 -2.8124589e-05 -4.2879474e-05 -3.1311296e-05 -1.0182997e-05 -233.88954 0 12006 -233.88954 -233.88954 -0.00010987339 -9.6572464e-05 -0.00010263981 -0.00013040791 -233.88954 0 Loop time of 4.92764 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.889525371 -233.889543013 -233.889543013 Force two-norm initial, final = 0.108422 1.10717e-06 Force max component initial, final = 0.0728207 2.84519e-07 Final line search alpha, max atom move = 1 2.84519e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2461 | 4.2461 | 4.2461 | 0.0 | 86.17 Neigh | 0.089946 | 0.089946 | 0.089946 | 0.0 | 1.83 Comm | 0.13871 | 0.13871 | 0.13871 | 0.0 | 2.82 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.01 Other | | 0.452 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27820 ave 27820 max 27820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27820 Ave neighs/atom = 239.828 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12006 -233.88346 -233.88346 6.1708119 -33.134172 28.689325 22.957283 -233.88346 0 12100 -233.88347 -233.88347 0.048882465 0.092865279 -0.097824728 0.15160684 -233.88347 0 12200 -233.88347 -233.88347 0.2389765 0.10274974 0.24975285 0.3644269 -233.88347 0 12300 -233.88347 -233.88347 0.019246498 0.051096349 0.068658202 -0.062015056 -233.88347 0 12400 -233.88347 -233.88347 0.0014655716 0.0027049936 -0.00091449339 0.0026062147 -233.88347 0 12500 -233.88347 -233.88347 1.0743172e-05 1.1148146e-05 9.0734366e-06 1.2007933e-05 -233.88347 0 12600 -233.88347 -233.88347 -7.8478414e-08 -1.2686932e-07 -2.0076388e-07 9.2197966e-08 -233.88347 0 12631 -233.88347 -233.88347 -4.6501837e-08 -4.352706e-08 -6.3509894e-08 -3.2468556e-08 -233.88347 0 Loop time of 8.35154 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 = -233.883455692 -233.883474601 -233.883474601 Force two-norm initial, final = 0.108654 1.878e-10 Force max component initial, final = 0.0722927 1.38563e-10 Final line search alpha, max atom move = 1 1.38563e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5787 | 7.5787 | 7.5787 | 0.0 | 90.75 Neigh | 0.071244 | 0.071244 | 0.071244 | 0.0 | 0.85 Comm | 0.27105 | 0.27105 | 0.27105 | 0.0 | 3.25 Output | 0.020673 | 0.020673 | 0.020673 | 0.0 | 0.25 Modify | 0.02158 | 0.02158 | 0.02158 | 0.0 | 0.26 Other | | 0.3883 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27836 ave 27836 max 27836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27836 Ave neighs/atom = 239.966 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12631 -233.87713 -233.87713 6.4372876 -32.833405 28.217148 23.92812 -233.87713 0 12700 -233.87715 -233.87715 0.53732874 0.42440875 0.95153664 0.23604082 -233.87715 0 12800 -233.87715 -233.87715 -0.095660341 0.22918288 0.19770533 -0.71386923 -233.87715 0 12900 -233.87715 -233.87715 -0.21523374 0.062317963 -0.54935644 -0.15866274 -233.87715 0 13000 -233.87715 -233.87715 -0.084138669 -0.17878649 -0.080625245 0.0069957295 -233.87715 0 13100 -233.87715 -233.87715 -0.00049461662 -0.0010005786 -0.0021903031 0.0017070318 -233.87715 0 13200 -233.87715 -233.87715 5.8162657e-06 0.00028018443 -9.5025981e-05 -0.00016770965 -233.87715 0 13300 -233.87715 -233.87715 -5.585342e-07 -7.9301996e-07 -6.0352874e-06 5.1527047e-06 -233.87715 0 13400 -233.87715 -233.87715 -6.4670754e-11 -6.6574818e-09 4.8988245e-09 1.5646451e-09 -233.87715 0 13456 -233.87715 -233.87715 -2.9338567e-08 -2.3217888e-08 -4.8839794e-08 -1.5958019e-08 -233.87715 0 Loop time of 10.9538 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.877132658 -233.877152718 -233.877152718 Force two-norm initial, final = 0.108688 1.26164e-10 Force max component initial, final = 0.0716375 1.06558e-10 Final line search alpha, max atom move = 1 1.06558e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8102 | 9.8102 | 9.8102 | 0.0 | 89.56 Neigh | 0.070294 | 0.070294 | 0.070294 | 0.0 | 0.64 Comm | 0.265 | 0.265 | 0.265 | 0.0 | 2.42 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0016885 | 0.0016885 | 0.0016885 | 0.0 | 0.02 Other | | 0.8062 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27836 ave 27836 max 27836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27836 Ave neighs/atom = 239.966 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 : 13456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13456 -233.87059 -233.87059 5.805446 -34.863177 27.714569 24.564947 -233.87059 0 13500 -233.87061 -233.87061 0.72047132 0.099321358 1.164791 0.89730161 -233.87061 0 13600 -233.87061 -233.87061 0.22066641 0.67980723 -0.01372646 -0.0040815506 -233.87061 0 13700 -233.87061 -233.87061 -0.20553985 -0.61150991 -0.27242232 0.26731267 -233.87061 0 13800 -233.87061 -233.87061 0.10013356 0.086302461 0.30148375 -0.087385523 -233.87061 0 13851 -233.87061 -233.87061 0.0034868486 0.0067382588 -0.020262065 0.023984352 -233.87061 0 Loop time of 5.28577 on 1 procs for 395 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.870591611 -233.870612672 -233.870612672 Force two-norm initial, final = 0.111754 7.77222e-05 Force max component initial, final = 0.0760673 5.23302e-05 Final line search alpha, max atom move = 1 5.23302e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6546 | 4.6546 | 4.6546 | 0.0 | 88.06 Neigh | 0.051256 | 0.051256 | 0.051256 | 0.0 | 0.97 Comm | 0.1359 | 0.1359 | 0.1359 | 0.0 | 2.57 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.01 Other | | 0.4431 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27835 ave 27835 max 27835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27835 Ave neighs/atom = 239.957 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 : 13851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13851 -233.86387 -233.86387 6.8550624 -32.110285 27.164173 25.511299 -233.86387 0 13900 -233.86389 -233.86389 1.6446551 3.9402469 0.99837171 -0.0046531355 -233.86389 0 14000 -233.8639 -233.8639 -0.17828532 -0.12935318 0.027213002 -0.43271578 -233.8639 0 14100 -233.8639 -233.8639 -0.09186223 -0.23275896 -0.10571085 0.062883125 -233.8639 0 14200 -233.8639 -233.8639 -0.044498869 0.038393342 -0.032010881 -0.13987907 -233.8639 0 14300 -233.8639 -233.8639 0.0016066053 0.0010152476 0.0021792743 0.001625294 -233.8639 0 14400 -233.8639 -233.8639 2.8931566e-05 5.775907e-05 -6.7166885e-06 3.5752316e-05 -233.8639 0 14500 -233.8639 -233.8639 1.2340343e-06 -3.7435939e-06 5.6526277e-06 1.793069e-06 -233.8639 0 14600 -233.8639 -233.8639 -1.9007612e-08 4.9776297e-07 -6.2054386e-07 6.5758055e-08 -233.8639 0 14700 -233.8639 -233.8639 1.3774056e-08 1.7811621e-08 4.8409177e-09 1.8669628e-08 -233.8639 0 Loop time of 11.3565 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.863873467 -233.86389541 -233.86389541 Force two-norm initial, final = 0.108198 5.73398e-11 Force max component initial, final = 0.0700618 4.07349e-11 Final line search alpha, max atom move = 1 4.07349e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.339 | 10.339 | 10.339 | 0.0 | 91.04 Neigh | 0.11757 | 0.11757 | 0.11757 | 0.0 | 1.04 Comm | 0.14446 | 0.14446 | 0.14446 | 0.0 | 1.27 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.001668 | 0.001668 | 0.001668 | 0.0 | 0.01 Other | | 0.7534 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27835 ave 27835 max 27835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27835 Ave neighs/atom = 239.957 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 : 14700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14700 -233.857 -233.857 7.0186049 -31.655279 26.625693 26.0854 -233.857 0 14800 -233.85702 -233.85702 0.17549606 -0.16521705 -0.18888838 0.88059362 -233.85702 0 14900 -233.85702 -233.85702 -0.34439044 -0.24763488 -0.53860218 -0.24693426 -233.85702 0 15000 -233.85702 -233.85702 -0.29008957 -0.21202794 -0.32438683 -0.33385393 -233.85702 0 15100 -233.85702 -233.85702 0.0034523869 0.0018915081 -0.0087465981 0.017212251 -233.85702 0 15200 -233.85702 -233.85702 0.0017386091 -0.010443689 0.014470567 0.0011889502 -233.85702 0 15300 -233.85702 -233.85702 8.1465548e-05 0.00017963054 -0.00025280993 0.00031757604 -233.85702 0 15400 -233.85702 -233.85702 1.3739201e-05 2.0548855e-05 1.5495113e-05 5.1736344e-06 -233.85702 0 15500 -233.85702 -233.85702 -4.9317332e-09 -5.3749387e-09 -3.9238464e-09 -5.4964144e-09 -233.85702 0 15585 -233.85702 -233.85702 -4.8024851e-09 -1.4035526e-08 3.68028e-09 -4.0522094e-09 -233.85702 0 Loop time of 11.8427 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.857001603 -233.857024229 -233.857024229 Force two-norm initial, final = 0.107611 3.49053e-11 Force max component initial, final = 0.0690701 3.06269e-11 Final line search alpha, max atom move = 1 3.06269e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.718 | 10.718 | 10.718 | 0.0 | 90.50 Neigh | 0.11048 | 0.11048 | 0.11048 | 0.0 | 0.93 Comm | 0.28517 | 0.28517 | 0.28517 | 0.0 | 2.41 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.00177 | 0.00177 | 0.00177 | 0.0 | 0.01 Other | | 0.7274 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27804 ave 27804 max 27804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27804 Ave neighs/atom = 239.69 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 : 15585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15585 -233.85001 -233.85001 7.1539358 -31.143924 26.041203 26.564529 -233.85001 0 15600 -233.85003 -233.85003 -0.0062088491 2.0914096 -0.94378716 -1.166249 -233.85003 0 15700 -233.85003 -233.85003 0.88566166 0.42714945 1.0291651 1.2006704 -233.85003 0 15800 -233.85003 -233.85003 -0.062238736 -0.089226828 -0.056296712 -0.041192668 -233.85003 0 15900 -233.85003 -233.85003 0.037526399 0.0061924645 0.057549031 0.048837701 -233.85003 0 16000 -233.85003 -233.85003 -0.037186074 -0.033769075 -0.048622513 -0.029166634 -233.85003 0 16018 -233.85003 -233.85003 -8.1597828e-05 -0.0039051477 -0.002676959 0.0063373133 -233.85003 0 Loop time of 5.88524 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 = -233.850007546 -233.850030704 -233.850030704 Force two-norm initial, final = 0.106808 1.76862e-05 Force max component initial, final = 0.0679555 1.38277e-05 Final line search alpha, max atom move = 1 1.38277e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1609 | 5.1609 | 5.1609 | 0.0 | 87.69 Neigh | 0.17469 | 0.17469 | 0.17469 | 0.0 | 2.97 Comm | 0.17587 | 0.17587 | 0.17587 | 0.0 | 2.99 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.01 Other | | 0.3727 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27804 ave 27804 max 27804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27804 Ave neighs/atom = 239.69 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16018 -233.84295 -233.84295 2.8961398 -38.88325 24.188187 23.383482 -233.84295 0 16100 -233.84297 -233.84297 0.26102377 0.54872299 -0.12922454 0.36357287 -233.84297 0 16200 -233.84297 -233.84297 0.23539348 0.35236465 0.5496543 -0.19583851 -233.84297 0 16300 -233.84297 -233.84297 0.26830119 0.12166107 -0.25432824 0.93757073 -233.84297 0 16400 -233.84297 -233.84297 -0.0074212869 -0.013303501 -0.0081418238 -0.0008185361 -233.84297 0 16500 -233.84297 -233.84297 0.0065708233 -0.0011672561 0.0032298155 0.017649911 -233.84297 0 16600 -233.84297 -233.84297 -1.1558468e-05 0.0004699765 0.00017396701 -0.00067861891 -233.84297 0 16700 -233.84297 -233.84297 -2.657548e-06 -1.6296798e-06 -5.7910682e-06 -5.5189601e-07 -233.84297 0 16783 -233.84297 -233.84297 -2.2419688e-07 -5.3085565e-07 -5.2709531e-07 3.8536032e-07 -233.84297 0 Loop time of 10.2406 on 1 procs for 765 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 = -233.84295287 -233.842974453 -233.842974453 Force two-norm initial, final = 0.113043 1.87175e-09 Force max component initial, final = 0.084844 1.15842e-09 Final line search alpha, max atom move = 1 1.15842e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3196 | 9.3196 | 9.3196 | 0.0 | 91.01 Neigh | 0.025356 | 0.025356 | 0.025356 | 0.0 | 0.25 Comm | 0.29496 | 0.29496 | 0.29496 | 0.0 | 2.88 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.021919 | 0.021919 | 0.021919 | 0.0 | 0.21 Other | | 0.5785 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27804 ave 27804 max 27804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27804 Ave neighs/atom = 239.69 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 : 16783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16783 -233.83585 -233.83585 7.2584305 -30.126755 24.786894 27.115152 -233.83585 0 16800 -233.83587 -233.83587 3.9175372 3.2051344 2.5419071 6.0055702 -233.83587 0 16900 -233.83587 -233.83587 -0.18698936 0.28125369 0.097344772 -0.93956653 -233.83587 0 17000 -233.83587 -233.83587 -0.36819134 -0.62877287 -0.001763224 -0.47403793 -233.83587 0 17100 -233.83587 -233.83587 -0.064897536 -0.1197723 0.012550417 -0.087470726 -233.83587 0 17200 -233.83587 -233.83587 0.048166858 0.095460529 -0.00078385124 0.049823896 -233.83587 0 17300 -233.83587 -233.83587 1.8140008e-05 4.7200529e-05 4.9507268e-05 -4.2287773e-05 -233.83587 0 17316 -233.83587 -233.83587 1.8236497e-06 -1.266289e-05 -4.2777992e-06 2.2411639e-05 -233.83587 0 Loop time of 7.17337 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.835846528 -233.835870198 -233.835870198 Force two-norm initial, final = 0.104677 1.10231e-07 Force max component initial, final = 0.0657377 4.89023e-08 Final line search alpha, max atom move = 1 4.89023e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.416 | 6.416 | 6.416 | 0.0 | 89.44 Neigh | 0.04927 | 0.04927 | 0.04927 | 0.0 | 0.69 Comm | 0.25799 | 0.25799 | 0.25799 | 0.0 | 3.60 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.01 Other | | 0.4489 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27803 ave 27803 max 27803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27803 Ave neighs/atom = 239.681 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 : 17316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17316 -233.82871 -233.82871 7.3024079 -29.481251 24.133174 27.255301 -233.82871 0 17400 -233.82873 -233.82873 -0.54755263 -0.42821448 0.047404737 -1.2618482 -233.82873 0 17500 -233.82873 -233.82873 -0.72602331 -0.41069962 -0.79870034 -0.96866996 -233.82873 0 17600 -233.82873 -233.82873 0.22673864 0.45980585 0.34030128 -0.11989122 -233.82873 0 17700 -233.82873 -233.82873 -0.028760814 -0.024583013 -0.047631875 -0.014067555 -233.82873 0 17800 -233.82873 -233.82873 -0.0020155647 0.0079033842 -0.033179969 0.019229891 -233.82873 0 17900 -233.82873 -233.82873 -0.00062840578 -0.0036436864 0.0010907696 0.00066769946 -233.82873 0 18000 -233.82873 -233.82873 -7.962475e-05 -0.00018279023 2.6500568e-05 -8.2584591e-05 -233.82873 0 18081 -233.82873 -233.82873 4.3071837e-08 -3.9855814e-06 -1.7188176e-05 2.1302973e-05 -233.82873 0 Loop time of 10.233 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.828709759 -233.828733453 -233.828733453 Force two-norm initial, final = 0.103248 6.11066e-08 Force max component initial, final = 0.0643303 4.6484e-08 Final line search alpha, max atom move = 1 4.6484e-08 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3283 | 9.3283 | 9.3283 | 0.0 | 91.16 Neigh | 0.043801 | 0.043801 | 0.043801 | 0.0 | 0.43 Comm | 0.17992 | 0.17992 | 0.17992 | 0.0 | 1.76 Output | 0.016501 | 0.016501 | 0.016501 | 0.0 | 0.16 Modify | 0.001488 | 0.001488 | 0.001488 | 0.0 | 0.01 Other | | 0.663 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27803 ave 27803 max 27803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27803 Ave neighs/atom = 239.681 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 : 18081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18081 -233.82157 -233.82157 7.3180904 -28.794743 23.459315 27.289699 -233.82157 0 18100 -233.82159 -233.82159 4.0583061 -2.1066588 5.1543931 9.1271841 -233.82159 0 18200 -233.82159 -233.82159 -0.10142436 -0.22411332 -0.25094705 0.1707873 -233.82159 0 18300 -233.82159 -233.82159 0.016294034 0.0098305129 -0.0058255595 0.04487715 -233.82159 0 18400 -233.82159 -233.82159 -0.021694964 0.015547027 -0.056072951 -0.024558969 -233.82159 0 18500 -233.82159 -233.82159 0.00015223193 0.00027013541 2.343122e-05 0.00016312916 -233.82159 0 18600 -233.82159 -233.82159 6.8271154e-08 -5.69007e-07 -7.23259e-07 1.4970795e-06 -233.82159 0 18700 -233.82159 -233.82159 1.236374e-08 -2.4451312e-08 5.0319722e-08 1.1222811e-08 -233.82159 0 18784 -233.82159 -233.82159 1.0400982e-10 7.581381e-11 2.2956358e-10 6.6520835e-12 -233.82159 0 Loop time of 9.48214 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 = -233.821568379 -233.821591933 -233.821591933 Force two-norm initial, final = 0.101619 2.17905e-12 Force max component initial, final = 0.0628333 5.51156e-13 Final line search alpha, max atom move = 1 5.51156e-13 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6469 | 8.6469 | 8.6469 | 0.0 | 91.19 Neigh | 0.087653 | 0.087653 | 0.087653 | 0.0 | 0.92 Comm | 0.14069 | 0.14069 | 0.14069 | 0.0 | 1.48 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 0.01 Other | | 0.6053 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27819 ave 27819 max 27819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27819 Ave neighs/atom = 239.819 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 : 18784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18784 -233.81445 -233.81445 7.3064605 -28.069387 22.766698 27.22207 -233.81445 0 18800 -233.81447 -233.81447 -0.21993417 1.1952229 -0.30102883 -1.5539966 -233.81447 0 18900 -233.81447 -233.81447 -0.10438222 0.31036983 0.30992167 -0.93343817 -233.81447 0 19000 -233.81447 -233.81447 0.010873144 0.04669997 -0.062435037 0.048354499 -233.81447 0 19100 -233.81447 -233.81447 0.0020753802 -0.018897061 0.017849775 0.0072734265 -233.81447 0 19200 -233.81447 -233.81447 3.6733459e-05 -0.0018169988 0.00071246369 0.0012147355 -233.81447 0 19300 -233.81447 -233.81447 -6.8378288e-12 5.6972062e-10 -6.1905708e-09 5.6003367e-09 -233.81447 0 19304 -233.81447 -233.81447 -2.2908363e-08 2.0361834e-08 3.6865081e-09 -9.2773432e-08 -233.81447 0 Loop time of 6.9767 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.814449033 -233.814472292 -233.814472292 Force two-norm initial, final = 0.0997947 2.3965e-10 Force max component initial, final = 0.0612516 2.02443e-10 Final line search alpha, max atom move = 1 2.02443e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4879 | 6.4879 | 6.4879 | 0.0 | 92.99 Neigh | 0.045887 | 0.045887 | 0.045887 | 0.0 | 0.66 Comm | 0.14694 | 0.14694 | 0.14694 | 0.0 | 2.11 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.01 Other | | 0.2947 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27819 ave 27819 max 27819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27819 Ave neighs/atom = 239.819 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 : 19304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19304 -233.80738 -233.80738 7.2685227 -27.307267 22.056564 27.056272 -233.80738 0 19400 -233.8074 -233.8074 0.43562145 0.15555644 1.6249761 -0.4736682 -233.8074 0 19500 -233.8074 -233.8074 0.0085587893 -0.0017465741 -0.037085568 0.06450851 -233.8074 0 19600 -233.8074 -233.8074 0.034917299 0.016832854 0.040091 0.047828044 -233.8074 0 19700 -233.8074 -233.8074 0.000118521 3.9741549e-05 5.0595866e-05 0.00026522559 -233.8074 0 19781 -233.8074 -233.8074 1.6099767e-09 1.4618428e-09 -6.292342e-10 3.9973214e-09 -233.8074 0 Loop time of 6.46214 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.807377277 -233.807400095 -233.807400095 Force two-norm initial, final = 0.0977804 8.1092e-11 Force max component initial, final = 0.0595896 1.59888e-11 Final line search alpha, max atom move = 1 1.59888e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7614 | 5.7614 | 5.7614 | 0.0 | 89.16 Neigh | 0.090143 | 0.090143 | 0.090143 | 0.0 | 1.39 Comm | 0.12444 | 0.12444 | 0.12444 | 0.0 | 1.93 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.01 Other | | 0.485 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27819 ave 27819 max 27819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27819 Ave neighs/atom = 239.819 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 : 19781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19781 -233.80038 -233.80038 7.2053068 -26.510426 21.330171 26.796176 -233.80038 0 19800 -233.8004 -233.8004 0.056557465 0.73968209 -1.1898156 0.61980586 -233.8004 0 19900 -233.8004 -233.8004 -0.32372447 -0.022075972 -0.57507096 -0.37402648 -233.8004 0 20000 -233.8004 -233.8004 -0.041137911 0.01029289 -0.016755672 -0.11695095 -233.8004 0 20100 -233.8004 -233.8004 -0.052000336 -0.082970638 -0.13217543 0.059145059 -233.8004 0 20200 -233.8004 -233.8004 0.016933512 0.011562728 0.056100367 -0.01686256 -233.8004 0 20300 -233.8004 -233.8004 -1.0161406e-05 1.6684535e-06 -2.0317801e-05 -1.1834871e-05 -233.8004 0 20400 -233.8004 -233.8004 -4.6902342e-07 -7.8385611e-07 -8.0299718e-07 1.7978303e-07 -233.8004 0 20500 -233.8004 -233.8004 -3.8802511e-09 -7.0215201e-10 -1.8938233e-08 7.9996315e-09 -233.8004 0 20600 -233.8004 -233.8004 2.5436385e-09 -8.6597315e-10 2.0944574e-09 6.4024313e-09 -233.8004 0 20650 -233.8004 -233.8004 6.7739423e-10 5.7348409e-10 -4.1769117e-10 1.8763898e-09 -233.8004 0 Loop time of 11.6442 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.800377568 -233.80040001 -233.80040001 Force two-norm initial, final = 0.0955825 4.74084e-12 Force max component initial, final = 0.0584753 4.09468e-12 Final line search alpha, max atom move = 1 4.09468e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.54 | 10.54 | 10.54 | 0.0 | 90.52 Neigh | 0.073626 | 0.073626 | 0.073626 | 0.0 | 0.63 Comm | 0.32068 | 0.32068 | 0.32068 | 0.0 | 2.75 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0017715 | 0.0017715 | 0.0017715 | 0.0 | 0.02 Other | | 0.7076 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27819 ave 27819 max 27819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27819 Ave neighs/atom = 239.819 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 : 20650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20650 -233.79352 -233.79352 3.6008139 -31.536894 19.284135 23.0552 -233.79352 0 20700 -233.79354 -233.79354 -0.01188728 0.080671062 -0.42914381 0.31281091 -233.79354 0 20800 -233.79354 -233.79354 0.02427308 -0.0020725263 0.061123479 0.013768286 -233.79354 0 20900 -233.79354 -233.79354 0.0014185451 0.0031745107 -6.4506846e-05 0.0011456314 -233.79354 0 20940 -233.79354 -233.79354 8.4443587e-05 5.5533557e-05 1.3468279e-05 0.00018432893 -233.79354 0 Loop time of 3.90095 on 1 procs for 290 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.793515887 -233.793535364 -233.793535364 Force two-norm initial, final = 0.0960418 7.99089e-07 Force max component initial, final = 0.0688224 4.0225e-07 Final line search alpha, max atom move = 1 4.0225e-07 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5647 | 3.5647 | 3.5647 | 0.0 | 91.38 Neigh | 0.031032 | 0.031032 | 0.031032 | 0.0 | 0.80 Comm | 0.13422 | 0.13422 | 0.13422 | 0.0 | 3.44 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.01 Other | | 0.1703 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27827 ave 27827 max 27827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27827 Ave neighs/atom = 239.888 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20940 -233.78678 -233.78678 4.3253842 -27.101925 19.753794 20.324283 -233.78678 0 21000 -233.7868 -233.7868 -0.28988309 -1.0803418 0.98592526 -0.7752327 -233.7868 0 21100 -233.7868 -233.7868 0.056000769 0.01638245 0.10116351 0.050456343 -233.7868 0 21200 -233.7868 -233.7868 0.094298061 0.2128582 0.057183239 0.012852745 -233.7868 0 21300 -233.7868 -233.7868 -0.0062656732 -0.069976191 0.045776983 0.0054021881 -233.7868 0 21400 -233.7868 -233.7868 0.0017070549 0.00080538966 0.0064664987 -0.0021507238 -233.7868 0 21500 -233.7868 -233.7868 -0.00018393358 -0.00014724953 0.00011854975 -0.00052310097 -233.7868 0 21600 -233.7868 -233.7868 -2.9302858e-05 -1.7027886e-05 -0.0001101599 3.9279214e-05 -233.7868 0 21700 -233.7868 -233.7868 1.2885692e-06 2.1037407e-06 1.8323871e-06 -7.0420175e-08 -233.7868 0 21752 -233.7868 -233.7868 5.361497e-10 1.3187263e-09 -7.1105718e-10 1.00078e-09 -233.7868 0 Loop time of 10.9077 on 1 procs for 812 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.786784325 -233.786803236 -233.786803236 Force two-norm initial, final = 0.0866364 5.58745e-12 Force max component initial, final = 0.0591446 2.87801e-12 Final line search alpha, max atom move = 1 2.87801e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7045 | 9.7045 | 9.7045 | 0.0 | 88.97 Neigh | 0.048976 | 0.048976 | 0.048976 | 0.0 | 0.45 Comm | 0.33017 | 0.33017 | 0.33017 | 0.0 | 3.03 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.021989 | 0.021989 | 0.021989 | 0.0 | 0.20 Other | | 0.8017 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27827 ave 27827 max 27827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27827 Ave neighs/atom = 239.888 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 : 21752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21752 -233.7802 -233.7802 5.8928873 -24.770813 18.9912 23.458275 -233.7802 0 21800 -233.78022 -233.78022 1.3412497 4.0089874 -0.09916162 0.11392336 -233.78022 0 21900 -233.78022 -233.78022 -0.17094045 -0.5059056 0.88592532 -0.89284106 -233.78022 0 22000 -233.78022 -233.78022 -0.040860085 0.020337241 -0.28459739 0.1416799 -233.78022 0 22100 -233.78022 -233.78022 -0.019109451 -0.040596542 0.12343479 -0.1401666 -233.78022 0 22200 -233.78022 -233.78022 -0.00074253578 -0.0040576431 -0.0091468224 0.010976858 -233.78022 0 22300 -233.78022 -233.78022 -1.287218e-05 1.1862195e-05 2.5808812e-05 -7.6287547e-05 -233.78022 0 22400 -233.78022 -233.78022 -5.5133114e-05 -3.8550898e-05 -9.6481395e-05 -3.036705e-05 -233.78022 0 22500 -233.78022 -233.78022 7.3806213e-08 1.8856904e-07 1.8487535e-07 -1.5202575e-07 -233.78022 0 22588 -233.78022 -233.78022 6.6621667e-09 1.1791918e-08 3.9927476e-09 4.2018348e-09 -233.78022 0 Loop time of 11.1865 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 = -233.780204925 -233.780223789 -233.780223789 Force two-norm initial, final = 0.0862759 2.91545e-11 Force max component initial, final = 0.0540581 2.57352e-11 Final line search alpha, max atom move = 1 2.57352e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.176 | 10.176 | 10.176 | 0.0 | 90.97 Neigh | 0.027632 | 0.027632 | 0.027632 | 0.0 | 0.25 Comm | 0.16361 | 0.16361 | 0.16361 | 0.0 | 1.46 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.038459 | 0.038459 | 0.038459 | 0.0 | 0.34 Other | | 0.7806 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27843 ave 27843 max 27843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27843 Ave neighs/atom = 240.026 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22588 -233.77379 -233.77379 6.6001974 -23.130891 18.21399 24.717493 -233.77379 0 22600 -233.7738 -233.7738 -0.96657882 -0.45514439 -2.0923846 -0.35220749 -233.7738 0 22700 -233.7738 -233.7738 -0.47461338 -1.2251612 -0.38907677 0.19039785 -233.7738 0 22800 -233.7738 -233.7738 -0.0095922556 -0.16343195 0.2205142 -0.085859021 -233.7738 0 22900 -233.7738 -233.7738 0.030061195 0.062599897 0.056489465 -0.028905777 -233.7738 0 23000 -233.7738 -233.7738 -0.01045693 0.044135537 -0.10200612 0.026499788 -233.7738 0 23100 -233.7738 -233.7738 -0.00067522756 -0.0064944739 0.00049810581 0.0039706855 -233.7738 0 23200 -233.7738 -233.7738 -5.5526331e-05 -4.8665006e-05 -7.9055218e-05 -3.8858769e-05 -233.7738 0 23300 -233.7738 -233.7738 1.1884429e-05 1.1861194e-05 1.196404e-05 1.1828055e-05 -233.7738 0 23400 -233.7738 -233.7738 1.5115477e-09 -1.2694874e-08 -5.7530586e-10 1.7804823e-08 -233.7738 0 23425 -233.7738 -233.7738 -4.4823622e-09 -1.4662838e-09 -3.2184222e-09 -8.7623808e-09 -233.7738 0 Loop time of 11.2835 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 = -233.773785278 -233.773803972 -233.773803972 Force two-norm initial, final = 0.0849229 2.80581e-11 Force max component initial, final = 0.0539425 1.91225e-11 Final line search alpha, max atom move = 1 1.91225e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.093 | 10.093 | 10.093 | 0.0 | 89.45 Neigh | 0.1061 | 0.1061 | 0.1061 | 0.0 | 0.94 Comm | 0.28636 | 0.28636 | 0.28636 | 0.0 | 2.54 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0016572 | 0.0016572 | 0.0016572 | 0.0 | 0.01 Other | | 0.7961 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27850 ave 27850 max 27850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27850 Ave neighs/atom = 240.086 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23425 -233.76754 -233.76754 6.4257565 -22.190024 17.423125 24.044168 -233.76754 0 23500 -233.76756 -233.76756 0.14613444 -0.72438934 -0.19701637 1.359809 -233.76756 0 23600 -233.76756 -233.76756 -0.010531224 -0.091712659 0.071414338 -0.011295352 -233.76756 0 23700 -233.76756 -233.76756 0.032070936 0.16144854 0.04291072 -0.10814646 -233.76756 0 23800 -233.76756 -233.76756 0.051846873 0.066169168 -0.0011454202 0.09051687 -233.76756 0 23900 -233.76756 -233.76756 -0.00016590896 -0.00025174778 -9.9432186e-05 -0.00014654691 -233.76756 0 23906 -233.76756 -233.76756 -1.4885783e-05 0.00042827481 -0.00018460325 -0.00028832892 -233.76756 0 Loop time of 6.49483 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.767544665 -233.767562286 -233.767562286 Force two-norm initial, final = 0.0819079 1.21623e-06 Force max component initial, final = 0.0524739 9.34712e-07 Final line search alpha, max atom move = 1 9.34712e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8205 | 5.8205 | 5.8205 | 0.0 | 89.62 Neigh | 0.088263 | 0.088263 | 0.088263 | 0.0 | 1.36 Comm | 0.12455 | 0.12455 | 0.12455 | 0.0 | 1.92 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.01 Other | | 0.4604 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27858 ave 27858 max 27858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27858 Ave neighs/atom = 240.155 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 : 23906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23906 -233.7615 -233.7615 6.2323601 -21.225067 16.622102 23.300046 -233.7615 0 24000 -233.76152 -233.76152 0.75432804 1.0247354 0.022654674 1.2155941 -233.76152 0 24100 -233.76152 -233.76152 -0.13706246 0.094488653 -0.13717495 -0.36850107 -233.76152 0 24200 -233.76152 -233.76152 -0.13301966 -0.17159455 0.058961866 -0.2864263 -233.76152 0 24300 -233.76152 -233.76152 0.032433081 0.021420316 0.13117701 -0.055298086 -233.76152 0 24400 -233.76152 -233.76152 -0.00085296579 -0.00052983259 -0.00090705692 -0.0011220078 -233.76152 0 24500 -233.76152 -233.76152 -5.7184039e-06 -6.2209518e-06 -4.0942976e-06 -6.8399624e-06 -233.76152 0 24600 -233.76152 -233.76152 -1.2739995e-07 -2.1371907e-07 -6.430777e-07 4.7459693e-07 -233.76152 0 24605 -233.76152 -233.76152 6.4238246e-09 -6.1722606e-09 3.1360844e-09 2.230765e-08 -233.76152 0 Loop time of 9.42008 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.761500157 -233.761516647 -233.761516647 Force two-norm initial, final = 0.078751 1.84301e-10 Force max component initial, final = 0.0508507 4.86844e-11 Final line search alpha, max atom move = 1 4.86844e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3947 | 8.3947 | 8.3947 | 0.0 | 89.11 Neigh | 0.13258 | 0.13258 | 0.13258 | 0.0 | 1.41 Comm | 0.31175 | 0.31175 | 0.31175 | 0.0 | 3.31 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.017655 | 0.017655 | 0.017655 | 0.0 | 0.19 Other | | 0.5631 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27858 ave 27858 max 27858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27858 Ave neighs/atom = 240.155 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24605 -233.75568 -233.75568 9.4531428 -18.124461 20.692086 25.791804 -233.75568 0 24700 -233.7557 -233.7557 -0.21117774 -0.60160713 -0.48941572 0.45748963 -233.7557 0 24800 -233.7557 -233.7557 0.15130755 0.1910844 0.1569348 0.10590347 -233.7557 0 24900 -233.7557 -233.7557 -0.14336889 -0.052524172 -0.1202565 -0.25732599 -233.7557 0 25000 -233.7557 -233.7557 0.0082437519 0.021285295 -0.0081534982 0.011599459 -233.7557 0 25100 -233.7557 -233.7557 3.4876062e-05 -0.00011212988 0.00017902202 3.7736046e-05 -233.7557 0 25200 -233.7557 -233.7557 3.5397147e-08 3.2975611e-07 -2.0266803e-07 -2.0896636e-08 -233.7557 0 25300 -233.7557 -233.7557 -1.1503205e-08 2.5737202e-08 -9.4487278e-08 3.424046e-08 -233.7557 0 25361 -233.7557 -233.7557 -8.9072663e-09 -1.4568325e-08 -5.0493869e-09 -7.1040869e-09 -233.7557 0 Loop time of 10.1493 on 1 procs for 756 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.755677769 -233.755695842 -233.755695842 Force two-norm initial, final = 0.0832359 3.75543e-11 Force max component initial, final = 0.0562897 3.17965e-11 Final line search alpha, max atom move = 1 3.17965e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2342 | 9.2342 | 9.2342 | 0.0 | 90.98 Neigh | 0.072092 | 0.072092 | 0.072092 | 0.0 | 0.71 Comm | 0.24884 | 0.24884 | 0.24884 | 0.0 | 2.45 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.001476 | 0.001476 | 0.001476 | 0.0 | 0.01 Other | | 0.5924 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27850 ave 27850 max 27850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27850 Ave neighs/atom = 240.086 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 : 25361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25361 -233.7501 -233.7501 5.7569478 -19.230514 14.930962 21.570395 -233.7501 0 25400 -233.75011 -233.75011 0.39333694 -1.7550682 -0.08540367 3.0204827 -233.75011 0 25500 -233.75011 -233.75011 -0.1188909 0.014120408 -0.24618032 -0.1246128 -233.75011 0 25600 -233.75011 -233.75011 -0.0033717499 0.00027938325 -0.0077969709 -0.0025976619 -233.75011 0 25700 -233.75011 -233.75011 -0.0017796052 -0.00078086265 -0.0031223989 -0.0014355541 -233.75011 0 25800 -233.75011 -233.75011 5.8866756e-07 8.5978699e-06 5.1045326e-06 -1.19364e-05 -233.75011 0 25900 -233.75011 -233.75011 1.061338e-07 8.7992066e-08 5.6648305e-08 1.7376102e-07 -233.75011 0 25961 -233.75011 -233.75011 -9.0461345e-10 -8.1574228e-10 -8.5236397e-10 -1.0457341e-09 -233.75011 0 Loop time of 8.10771 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.750100242 -233.750114316 -233.750114316 Force two-norm initial, final = 0.071917 6.30536e-12 Force max component initial, final = 0.0470777 2.28231e-12 Final line search alpha, max atom move = 1 2.28231e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2335 | 7.2335 | 7.2335 | 0.0 | 89.22 Neigh | 0.075465 | 0.075465 | 0.075465 | 0.0 | 0.93 Comm | 0.18793 | 0.18793 | 0.18793 | 0.0 | 2.32 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.01 Other | | 0.6094 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27850 ave 27850 max 27850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27850 Ave neighs/atom = 240.086 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25961 -233.74476 -233.74476 5.5133913 -18.205171 14.106139 20.639206 -233.74476 0 26000 -233.74478 -233.74478 0.023049898 -2.8142431 0.91262218 1.9707706 -233.74478 0 26100 -233.74478 -233.74478 0.0034833461 0.011996146 0.016974525 -0.018520633 -233.74478 0 26200 -233.74478 -233.74478 0.0028752743 0.013001449 0.0012168745 -0.0055925002 -233.74478 0 26300 -233.74478 -233.74478 -0.00021142119 0.00020096731 -0.00045210988 -0.000383121 -233.74478 0 26381 -233.74478 -233.74478 -2.1600201e-06 7.6107919e-07 3.8686099e-07 -7.6280003e-06 -233.74478 0 Loop time of 5.67431 on 1 procs for 420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.744763182 -233.744776038 -233.744776038 Force two-norm initial, final = 0.0683873 3.90919e-08 Force max component initial, final = 0.045046 1.66483e-08 Final line search alpha, max atom move = 0.5 8.32415e-09 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0236 | 5.0236 | 5.0236 | 0.0 | 88.53 Neigh | 0.051692 | 0.051692 | 0.051692 | 0.0 | 0.91 Comm | 0.23982 | 0.23982 | 0.23982 | 0.0 | 4.23 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.021321 | 0.021321 | 0.021321 | 0.0 | 0.38 Other | | 0.3377 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27850 ave 27850 max 27850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27850 Ave neighs/atom = 240.086 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26381 -233.73968 -233.73968 5.255041 -17.162345 13.274493 19.652974 -233.73968 0 26400 -233.73969 -233.73969 -2.2728721 -3.4070344 -0.97505516 -2.4365267 -233.73969 0 26500 -233.73969 -233.73969 0.0065072477 -0.0076036927 0.054071354 -0.026945919 -233.73969 0 26600 -233.73969 -233.73969 0.016606805 0.0050125249 0.021893558 0.022914333 -233.73969 0 26690 -233.73969 -233.73969 -0.0018446429 0.017171739 0.001973222 -0.02467889 -233.73969 0 Loop time of 4.19232 on 1 procs for 309 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.73968318 -233.739694816 -233.739694816 Force two-norm initial, final = 0.0647471 6.61979e-05 Force max component initial, final = 0.0428941 5.3863e-05 Final line search alpha, max atom move = 1 5.3863e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7307 | 3.7307 | 3.7307 | 0.0 | 88.99 Neigh | 0.049604 | 0.049604 | 0.049604 | 0.0 | 1.18 Comm | 0.11506 | 0.11506 | 0.11506 | 0.0 | 2.74 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.01 Other | | 0.2962 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27842 ave 27842 max 27842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27842 Ave neighs/atom = 240.017 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26690 -233.73487 -233.73487 4.9810587 -16.086249 12.438656 18.590769 -233.73487 0 26700 -233.73488 -233.73488 -1.9223715 -1.7732159 1.2259026 -5.2198011 -233.73488 0 26800 -233.73488 -233.73488 -0.00082356246 -0.018447621 0.0078045616 0.008172372 -233.73488 0 26900 -233.73488 -233.73488 -0.00060231963 -0.0053838744 0.010915974 -0.0073390583 -233.73488 0 26935 -233.73488 -233.73488 0.0013272486 0.0042857802 -0.0070008401 0.0066968058 -233.73488 0 Loop time of 3.30756 on 1 procs for 245 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.734873065 -233.734883485 -233.734883485 Force two-norm initial, final = 0.0609481 2.32452e-05 Force max component initial, final = 0.0405763 1.528e-05 Final line search alpha, max atom move = 1 1.528e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0007 | 3.0007 | 3.0007 | 0.0 | 90.72 Neigh | 0.043614 | 0.043614 | 0.043614 | 0.0 | 1.32 Comm | 0.050217 | 0.050217 | 0.050217 | 0.0 | 1.52 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.020853 | 0.020853 | 0.020853 | 0.0 | 0.63 Other | | 0.192 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27842 ave 27842 max 27842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27842 Ave neighs/atom = 240.017 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26935 -233.73034 -233.73034 4.6993093 -15.025512 11.586383 17.537057 -233.73034 0 27000 -233.73035 -233.73035 -0.13029353 -0.0086311036 -0.30924655 -0.073002931 -233.73035 0 27100 -233.73035 -233.73035 0.11313876 0.20803529 0.032451493 0.098929508 -233.73035 0 27200 -233.73035 -233.73035 0.0043850272 0.0070708612 -0.0033179529 0.0094021733 -233.73035 0 27300 -233.73035 -233.73035 -0.0046863025 -0.0064994513 -0.0064525644 -0.0011068916 -233.73035 0 27400 -233.73035 -233.73035 1.4193396e-06 5.2063213e-07 3.7305521e-07 3.3643314e-06 -233.73035 0 27440 -233.73035 -233.73035 -5.1210873e-08 -7.5257254e-08 -2.8868604e-08 -4.9506762e-08 -233.73035 0 Loop time of 6.7962 on 1 procs for 505 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 = -233.730344686 -233.730353926 -233.730353926 Force two-norm initial, final = 0.0571626 4.10959e-10 Force max component initial, final = 0.0382769 1.64264e-10 Final line search alpha, max atom move = 1 1.64264e-10 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1843 | 6.1843 | 6.1843 | 0.0 | 91.00 Neigh | 0.029167 | 0.029167 | 0.029167 | 0.0 | 0.43 Comm | 0.18242 | 0.18242 | 0.18242 | 0.0 | 2.68 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.01 Other | | 0.3992 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27842 ave 27842 max 27842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27842 Ave neighs/atom = 240.017 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27440 -233.72611 -233.72611 4.4012332 -13.942692 10.74512 16.401272 -233.72611 0 27500 -233.72612 -233.72612 0.84532778 2.0854721 0.54337052 -0.092859311 -233.72612 0 27600 -233.72612 -233.72612 -0.014225238 0.001067661 -0.065957656 0.022214281 -233.72612 0 27700 -233.72612 -233.72612 -0.008578138 -0.0091664986 -0.0290597 0.012491785 -233.72612 0 27800 -233.72612 -233.72612 -0.0027690738 -0.054685376 0.046689636 -0.00031148187 -233.72612 0 27900 -233.72612 -233.72612 -9.9045711e-06 -5.7481021e-05 2.4438937e-05 3.3283708e-06 -233.72612 0 28000 -233.72612 -233.72612 -1.8923565e-06 1.3525542e-05 4.1989751e-06 -2.3401587e-05 -233.72612 0 28100 -233.72612 -233.72612 -3.0268042e-09 1.0806487e-08 -1.0951181e-08 -8.9357187e-09 -233.72612 0 28200 -233.72612 -233.72612 1.6613785e-09 4.8055628e-09 -2.71027e-09 2.8888428e-09 -233.72612 0 28256 -233.72612 -233.72612 -3.2671512e-09 -3.7564969e-09 -4.6562889e-09 -1.3886678e-09 -233.72612 0 Loop time of 10.929 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.726109002 -233.726117087 -233.726117087 Force two-norm initial, final = 0.0532377 1.37141e-11 Force max component initial, final = 0.0357983 1.01631e-11 Final line search alpha, max atom move = 1 1.01631e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.043 | 10.043 | 10.043 | 0.0 | 91.89 Neigh | 0.021757 | 0.021757 | 0.021757 | 0.0 | 0.20 Comm | 0.18286 | 0.18286 | 0.18286 | 0.0 | 1.67 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0016475 | 0.0016475 | 0.0016475 | 0.0 | 0.02 Other | | 0.6799 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27842 ave 27842 max 27842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27842 Ave neighs/atom = 240.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28256 -233.72219 -233.72219 1.488481 -15.020342 9.8924742 9.593311 -233.72219 0 28300 -233.72219 -233.72219 0.34327971 0.95748055 0.41831087 -0.3459523 -233.72219 0 28400 -233.72219 -233.72219 -0.09370926 -0.10689445 -0.32185118 0.14761785 -233.72219 0 28500 -233.72219 -233.72219 0.019089427 0.059895284 0.033266832 -0.035893834 -233.72219 0 28600 -233.72219 -233.72219 -0.021582091 -0.077539586 0.0044535924 0.0083397192 -233.72219 0 28700 -233.72219 -233.72219 0.0098930022 0.009575463 0.011587198 0.008516346 -233.72219 0 28800 -233.72219 -233.72219 -1.2913566e-05 -3.3439946e-05 -2.521806e-05 1.9917309e-05 -233.72219 0 28900 -233.72219 -233.72219 2.8707573e-07 3.4031919e-07 3.946718e-07 1.262362e-07 -233.72219 0 29000 -233.72219 -233.72219 2.9051718e-08 3.0672956e-08 4.3694653e-08 1.2787544e-08 -233.72219 0 29014 -233.72219 -233.72219 9.7537295e-09 1.0886288e-08 8.6796072e-09 9.6952931e-09 -233.72219 0 Loop time of 10.13 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.722187808 -233.722193352 -233.722193352 Force two-norm initial, final = 0.0451682 8.46737e-11 Force max component initial, final = 0.0327846 2.37619e-11 Final line search alpha, max atom move = 1 2.37619e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2189 | 9.2189 | 9.2189 | 0.0 | 91.01 Neigh | 0.027472 | 0.027472 | 0.027472 | 0.0 | 0.27 Comm | 0.17543 | 0.17543 | 0.17543 | 0.0 | 1.73 Output | 0.016613 | 0.016613 | 0.016613 | 0.0 | 0.16 Modify | 0.0015132 | 0.0015132 | 0.0015132 | 0.0 | 0.01 Other | | 0.6901 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27866 ave 27866 max 27866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27866 Ave neighs/atom = 240.224 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 : 29014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29014 -233.71858 -233.71858 3.7475435 -11.75226 9.0407979 13.954093 -233.71858 0 29100 -233.71859 -233.71859 -0.53369647 -0.25008278 -0.63241154 -0.71859508 -233.71859 0 29200 -233.71859 -233.71859 -0.11992233 -0.20918929 -0.083729891 -0.066847806 -233.71859 0 29300 -233.71859 -233.71859 -0.13904404 -0.098453814 -0.12102282 -0.19765548 -233.71859 0 29400 -233.71859 -233.71859 -0.019449438 0.025844861 -0.090189931 0.0059967551 -233.71859 0 29500 -233.71859 -233.71859 -0.00079319174 -0.0043575432 0.00012292062 0.0018550474 -233.71859 0 29600 -233.71859 -233.71859 -1.8593574e-05 -2.0593595e-05 -1.3337394e-05 -2.1849733e-05 -233.71859 0 29700 -233.71859 -233.71859 -2.3584835e-08 -2.0024404e-08 -9.5220273e-09 -4.1208073e-08 -233.71859 0 29800 -233.71859 -233.71859 1.6695937e-08 2.8022151e-08 7.9700906e-09 1.4095571e-08 -233.71859 0 29877 -233.71859 -233.71859 9.4936276e-09 -5.9870443e-09 1.7374654e-08 1.7093273e-08 -233.71859 0 Loop time of 11.5598 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.718581394 -233.7185873 -233.7185873 Force two-norm initial, final = 0.0450699 5.7167e-11 Force max component initial, final = 0.0304574 3.79234e-11 Final line search alpha, max atom move = 1 3.79234e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.379 | 10.379 | 10.379 | 0.0 | 89.79 Neigh | 0.025663 | 0.025663 | 0.025663 | 0.0 | 0.22 Comm | 0.34008 | 0.34008 | 0.34008 | 0.0 | 2.94 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0017424 | 0.0017424 | 0.0017424 | 0.0 | 0.02 Other | | 0.813 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27866 ave 27866 max 27866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27866 Ave neighs/atom = 240.224 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 : 29877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29877 -233.7153 -233.7153 3.4207379 -10.631581 8.1805355 12.71326 -233.7153 0 29900 -233.7153 -233.7153 -2.2711953 -0.85060452 -3.4520108 -2.5109707 -233.7153 0 30000 -233.7153 -233.7153 -0.0021312217 -0.0023123535 -0.0086223401 0.0045410283 -233.7153 0 30100 -233.7153 -233.7153 -8.1258786e-05 -0.00046425959 -0.00039790053 0.00061838376 -233.7153 0 30200 -233.7153 -233.7153 -1.5364593e-05 0.00012453822 -0.00013525952 -3.5372481e-05 -233.7153 0 30300 -233.7153 -233.7153 7.2527698e-08 6.3065384e-08 9.1715955e-08 6.2801755e-08 -233.7153 0 30400 -233.7153 -233.7153 1.9076982e-09 1.8905039e-10 4.3559158e-09 1.1781283e-09 -233.7153 0 30403 -233.7153 -233.7153 -8.5056587e-09 -1.5385698e-08 -1.1331202e-10 -1.0017967e-08 -233.7153 0 Loop time of 7.02493 on 1 procs for 526 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 = -233.71529676 -233.71530168 -233.71530168 Force two-norm initial, final = 0.0409178 4.25385e-11 Force max component initial, final = 0.0277493 3.35833e-11 Final line search alpha, max atom move = 1 3.35833e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.374 | 6.374 | 6.374 | 0.0 | 90.73 Neigh | 0.0035529 | 0.0035529 | 0.0035529 | 0.0 | 0.05 Comm | 0.14643 | 0.14643 | 0.14643 | 0.0 | 2.08 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.01 Other | | 0.4997 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27866 ave 27866 max 27866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27866 Ave neighs/atom = 240.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30403 -233.71234 -233.71234 3.0858675 -9.5021329 7.3173103 11.442425 -233.71234 0 30500 -233.71234 -233.71234 -0.16965179 -0.19542926 0.10977411 -0.42330022 -233.71234 0 30600 -233.71234 -233.71234 -0.0032360076 -0.0028252854 -0.0026923546 -0.0041903828 -233.71234 0 30700 -233.71234 -233.71234 -0.0065075922 -0.0026522591 -0.0094913803 -0.0073791371 -233.71234 0 30800 -233.71234 -233.71234 8.6731872e-07 -7.4648242e-06 -6.2069289e-06 1.6273709e-05 -233.71234 0 30900 -233.71234 -233.71234 7.7698417e-09 9.4929212e-09 3.249745e-08 -1.8680846e-08 -233.71234 0 30949 -233.71234 -233.71234 2.0802137e-09 -4.2281417e-10 3.2430054e-09 3.4204498e-09 -233.71234 0 Loop time of 7.34752 on 1 procs for 546 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 = -233.712339908 -233.712343917 -233.712343917 Force two-norm initial, final = 0.036706 1.3351e-11 Force max component initial, final = 0.0249757 7.46587e-12 Final line search alpha, max atom move = 1 7.46587e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5356 | 6.5356 | 6.5356 | 0.0 | 88.95 Neigh | 0.023949 | 0.023949 | 0.023949 | 0.0 | 0.33 Comm | 0.22942 | 0.22942 | 0.22942 | 0.0 | 3.12 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.02 Other | | 0.5572 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27864 ave 27864 max 27864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27864 Ave neighs/atom = 240.207 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 : 30949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30949 -233.70972 -233.70972 2.7438392 -8.3649872 6.4515421 10.144963 -233.70972 0 31000 -233.70972 -233.70972 0.086269887 0.18884998 -0.17925949 0.24921917 -233.70972 0 31076 -233.70972 -233.70972 0.0071969531 0.02170701 0.01523747 -0.01535362 -233.70972 0 Loop time of 1.7215 on 1 procs for 127 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.709717415 -233.709720591 -233.709720591 Force two-norm initial, final = 0.0324414 8.58272e-05 Force max component initial, final = 0.0221439 4.73818e-05 Final line search alpha, max atom move = 1 4.73818e-05 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6114 | 1.6114 | 1.6114 | 0.0 | 93.60 Neigh | 0.0017529 | 0.0017529 | 0.0017529 | 0.0 | 0.10 Comm | 0.027373 | 0.027373 | 0.027373 | 0.0 | 1.59 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Other | | 0.08072 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27864 ave 27864 max 27864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27864 Ave neighs/atom = 240.207 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 : 31076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31076 -233.70744 -233.70744 2.4027465 -7.1994809 5.5988661 8.8088543 -233.70744 0 31100 -233.70744 -233.70744 -1.2089007 -0.15892202 -0.41203108 -3.0557491 -233.70744 0 31200 -233.70744 -233.70744 -0.015833743 -0.023809921 -0.010735682 -0.012955627 -233.70744 0 31300 -233.70744 -233.70744 1.5941519e-05 -8.0763163e-05 0.00010859326 1.9994457e-05 -233.70744 0 31400 -233.70744 -233.70744 -1.2106977e-06 4.5285184e-06 2.3199561e-05 -3.1360172e-05 -233.70744 0 31500 -233.70744 -233.70744 -1.1945557e-08 1.0737294e-07 -1.5312967e-07 9.9200543e-09 -233.70744 0 31513 -233.70744 -233.70744 4.812415e-09 4.5609417e-09 4.7584142e-09 5.1178891e-09 -233.70744 0 Loop time of 5.86132 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.707435029 -233.707437479 -233.707437479 Force two-norm initial, final = 0.0280966 2.85719e-11 Force max component initial, final = 0.0192276 1.11711e-11 Final line search alpha, max atom move = 1 1.11711e-11 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4624 | 5.4624 | 5.4624 | 0.0 | 93.19 Neigh | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 0.03 Comm | 0.10093 | 0.10093 | 0.10093 | 0.0 | 1.72 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.01 Other | | 0.2952 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27864 ave 27864 max 27864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27864 Ave neighs/atom = 240.207 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 : 31513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31513 -233.7055 -233.7055 2.0418789 -6.0717312 4.7139331 7.4834347 -233.7055 0 31600 -233.7055 -233.7055 0.03696942 -0.0072767785 0.045801222 0.072383817 -233.7055 0 31700 -233.7055 -233.7055 -0.0099462543 0.0031203724 -0.017902425 -0.015056711 -233.7055 0 31800 -233.7055 -233.7055 0.0010551862 0.0025784572 0.0020303966 -0.0014432952 -233.7055 0 31846 -233.7055 -233.7055 0.0012889072 0.00097459525 0.0034776531 -0.00058552674 -233.7055 0 Loop time of 4.46962 on 1 procs for 333 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 = -233.705497716 -233.705499516 -233.705499516 Force two-norm initial, final = 0.0237823 8.0044e-06 Force max component initial, final = 0.0163346 7.59092e-06 Final line search alpha, max atom move = 1 7.59092e-06 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0881 | 4.0881 | 4.0881 | 0.0 | 91.46 Neigh | 0.0018001 | 0.0018001 | 0.0018001 | 0.0 | 0.04 Comm | 0.09534 | 0.09534 | 0.09534 | 0.0 | 2.13 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.01 Other | | 0.2836 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27864 ave 27864 max 27864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27864 Ave neighs/atom = 240.207 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 : 31846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31846 -233.70391 -233.70391 1.6849945 -4.9166384 3.846295 6.125327 -233.70391 0 31900 -233.70391 -233.70391 -0.015405916 -0.043315196 -0.022996279 0.020093726 -233.70391 0 32000 -233.70391 -233.70391 -0.03869515 -0.056027729 -0.0056744297 -0.054383292 -233.70391 0 32100 -233.70391 -233.70391 -0.028033911 -0.0040162696 -0.047082283 -0.03300318 -233.70391 0 32200 -233.70391 -233.70391 -2.3837731e-05 3.0933836e-05 -0.00011844451 1.5997482e-05 -233.70391 0 32300 -233.70391 -233.70391 -2.6445267e-05 -2.8533697e-05 -2.8043962e-05 -2.2758141e-05 -233.70391 0 32400 -233.70391 -233.70391 -3.056246e-08 -9.9448586e-08 -9.0568893e-08 9.8330099e-08 -233.70391 0 Loop time of 7.40754 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 = -233.703909605 -233.703910862 -233.703910862 Force two-norm initial, final = 0.019404 3.66305e-10 Force max component initial, final = 0.0133703 2.17077e-10 Final line search alpha, max atom move = 1 2.17077e-10 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8138 | 6.8138 | 6.8138 | 0.0 | 91.98 Neigh | 0.00176 | 0.00176 | 0.00176 | 0.0 | 0.02 Comm | 0.16002 | 0.16002 | 0.16002 | 0.0 | 2.16 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.02 Other | | 0.4307 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27864 ave 27864 max 27864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27864 Ave neighs/atom = 240.207 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 : 32400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32400 -233.70267 -233.70267 1.3218945 -3.7597897 2.9706146 4.7548585 -233.70267 0 32500 -233.70267 -233.70267 0.008788268 -0.033654746 -0.066938438 0.12695799 -233.70267 0 32600 -233.70267 -233.70267 0.0025340336 0.0025523994 0.0029859953 0.0020637062 -233.70267 0 32700 -233.70267 -233.70267 0.00056521354 -0.0024446343 0.0029292391 0.0012110358 -233.70267 0 32800 -233.70267 -233.70267 -2.311483e-07 -4.7150837e-05 5.0740932e-05 -4.2835402e-06 -233.70267 0 32900 -233.70267 -233.70267 -1.1835288e-09 -1.373259e-09 1.9849937e-09 -4.1623209e-09 -233.70267 0 32995 -233.70267 -233.70267 2.1898094e-09 -8.0889271e-09 2.6685253e-09 1.198983e-08 -233.70267 0 Loop time of 7.97733 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.702674063 -233.702674883 -233.702674883 Force two-norm initial, final = 0.0150013 3.41994e-11 Force max component initial, final = 0.0103789 2.61713e-11 Final line search alpha, max atom move = 1 2.61713e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3625 | 7.3625 | 7.3625 | 0.0 | 92.29 Neigh | 0.022222 | 0.022222 | 0.022222 | 0.0 | 0.28 Comm | 0.1868 | 0.1868 | 0.1868 | 0.0 | 2.34 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.021574 | 0.021574 | 0.021574 | 0.0 | 0.27 Other | | 0.384 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27862 ave 27862 max 27862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27862 Ave neighs/atom = 240.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32995 -233.70181 -233.70181 -0.78967735 -6.783036 1.474392 2.939612 -233.70181 0 33000 -233.70181 -233.70181 -1.2807337 -0.94593996 -0.75404268 -2.1422185 -233.70181 0 33100 -233.70181 -233.70181 0.098451279 0.17854125 0.041273083 0.075539506 -233.70181 0 33200 -233.70181 -233.70181 0.10760562 0.12320966 0.11761613 0.081991073 -233.70181 0 33300 -233.70181 -233.70181 0.0029582438 0.0039138914 0.00093037675 0.0040304632 -233.70181 0 33336 -233.70181 -233.70181 0.001052592 0.0046254007 -0.00096493881 -0.00050268588 -233.70181 0 Loop time of 4.54427 on 1 procs for 341 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701807668 -233.701808204 -233.701808204 Force two-norm initial, final = 0.0165953 2.11148e-05 Force max component initial, final = 0.014806 1.00964e-05 Final line search alpha, max atom move = 1 1.00964e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0816 | 4.0816 | 4.0816 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099715 | 0.099715 | 0.099715 | 0.0 | 2.19 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.00 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.02 Other | | 0.3621 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27862 ave 27862 max 27862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27862 Ave neighs/atom = 240.19 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 : 33336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33336 -233.7013 -233.7013 0.55735252 -1.5107994 1.2086741 1.9741829 -233.7013 0 33400 -233.70131 -233.70131 0.067448029 0.17639811 -0.0010542621 0.02700024 -233.70131 0 33496 -233.70131 -233.70131 -0.0086299407 0.0043492322 -0.0033907786 -0.026848276 -233.70131 0 Loop time of 2.13685 on 1 procs for 160 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 = -233.701304856 -233.70130513 -233.70130513 Force two-norm initial, final = 0.00625439 6.07576e-05 Force max component initial, final = 0.00430924 5.86043e-05 Final line search alpha, max atom move = 1 5.86043e-05 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.026 | 2.026 | 2.026 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028911 | 0.028911 | 0.028911 | 0.0 | 1.35 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.01 Other | | 0.08157 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27862 ave 27862 max 27862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27862 Ave neighs/atom = 240.19 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 : 33496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33496 -233.70118 -233.70118 1.8716873 3.7097386 0.9325185 0.97280469 -233.70118 0 33500 -233.70118 -233.70118 -0.93640268 0.46819044 -0.3894517 -2.8879468 -233.70118 0 33600 -233.70118 -233.70118 -0.022894366 0.0041426831 -0.08608147 0.01325569 -233.70118 0 33700 -233.70118 -233.70118 -0.0011537103 -0.0041271494 0.00056174329 0.00010427515 -233.70118 0 33800 -233.70118 -233.70118 -3.3290102e-05 -1.3972203e-05 -8.9547056e-05 3.6489523e-06 -233.70118 0 33900 -233.70118 -233.70118 6.428857e-06 7.2588316e-06 5.9875728e-06 6.0401668e-06 -233.70118 0 34000 -233.70118 -233.70118 1.4567471e-08 3.5766161e-08 -5.8004728e-09 1.3736726e-08 -233.70118 0 34100 -233.70118 -233.70118 2.9068053e-09 4.2558322e-09 -4.4411134e-10 4.9086949e-09 -233.70118 0 34200 -233.70118 -233.70118 -4.1692588e-10 -3.0003178e-09 -4.1757452e-10 2.1671146e-09 -233.70118 0 34205 -233.70118 -233.70118 2.7956607e-09 3.188512e-09 5.535585e-09 -3.3711472e-10 -233.70118 0 Loop time of 9.46156 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701178991 -233.701179148 -233.701179148 Force two-norm initial, final = 0.00869609 1.41026e-11 Force max component initial, final = 0.00809762 1.20831e-11 Final line search alpha, max atom move = 1 1.20831e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5808 | 8.5808 | 8.5808 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23342 | 0.23342 | 0.23342 | 0.0 | 2.47 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.02176 | 0.02176 | 0.02176 | 0.0 | 0.23 Other | | 0.6253 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 34205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34205 -233.70142 -233.70142 -1.9450925 -3.4159911 -1.1686375 -1.2506488 -233.70142 0 34300 -233.70142 -233.70142 0.009072438 0.007054287 0.0092874461 0.010875581 -233.70142 0 34400 -233.70142 -233.70142 0.0002220281 0.0001634164 9.6125044e-05 0.00040654284 -233.70142 0 34500 -233.70142 -233.70142 5.9342e-07 -4.0418766e-06 -2.9117678e-06 8.7339044e-06 -233.70142 0 34600 -233.70142 -233.70142 -1.0518513e-07 -2.5653881e-07 -2.3271145e-07 1.7369485e-07 -233.70142 0 34700 -233.70142 -233.70142 9.0775157e-09 1.2884436e-08 4.6000823e-09 9.7480292e-09 -233.70142 0 34767 -233.70142 -233.70142 -5.5625604e-10 -6.5757748e-10 -5.9228613e-10 -4.1890451e-10 -233.70142 0 Loop time of 7.5033 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701417731 -233.701417906 -233.701417906 Force two-norm initial, final = 0.00843408 2.67025e-12 Force max component initial, final = 0.00745646 1.43537e-12 Final line search alpha, max atom move = 1 1.43537e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7462 | 6.7462 | 6.7462 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29902 | 0.29902 | 0.29902 | 0.0 | 3.99 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.041947 | 0.041947 | 0.041947 | 0.0 | 0.56 Other | | 0.416 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 34767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34767 -233.70203 -233.70203 -0.6146403 1.8176308 -1.4391872 -2.2223645 -233.70203 0 34800 -233.70203 -233.70203 -0.073435837 -0.0083594295 -0.041099732 -0.17084835 -233.70203 0 34900 -233.70203 -233.70203 -0.040414755 -0.035507264 -0.040602303 -0.045134698 -233.70203 0 35000 -233.70203 -233.70203 -0.013603415 -0.014376955 -0.027933657 0.0015003666 -233.70203 0 35100 -233.70203 -233.70203 0.00029721788 -0.0014831289 -0.0027898883 0.0051646709 -233.70203 0 35200 -233.70203 -233.70203 -1.3805777e-08 6.7216514e-08 -2.8834327e-07 1.7970943e-07 -233.70203 0 35278 -233.70203 -233.70203 -5.8370607e-09 -1.0256286e-08 -7.3427235e-09 8.7827496e-11 -233.70203 0 Loop time of 6.8309 on 1 procs for 511 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 = -233.702029663 -233.702029975 -233.702029975 Force two-norm initial, final = 0.00722428 2.86151e-11 Force max component initial, final = 0.00485098 2.23873e-11 Final line search alpha, max atom move = 1 2.23873e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1411 | 6.1411 | 6.1411 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18218 | 0.18218 | 0.18218 | 0.0 | 2.67 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.02 Other | | 0.5064 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27884 ave 27884 max 27884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27884 Ave neighs/atom = 240.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35278 -233.70304 -233.70304 4.1261256 13.678959 -1.4036849 0.10310276 -233.70304 0 35300 -233.70304 -233.70304 -0.005765647 -0.0014122368 -0.0096208774 -0.006263827 -233.70304 0 35400 -233.70304 -233.70304 -0.013838517 -0.0022938649 -0.024856619 -0.014365069 -233.70304 0 35500 -233.70304 -233.70304 -1.7475478e-07 1.5755537e-06 -2.1972654e-06 9.744739e-08 -233.70304 0 35600 -233.70304 -233.70304 -6.5825472e-08 1.4250161e-07 4.1639207e-08 -3.8161723e-07 -233.70304 0 35612 -233.70304 -233.70304 -7.7882515e-08 -9.0995619e-08 -4.2289481e-08 -1.0036244e-07 -233.70304 0 Loop time of 4.41838 on 1 procs for 334 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.703036206 -233.703036662 -233.703036662 Force two-norm initial, final = 0.0300675 6.42745e-10 Force max component initial, final = 0.0298584 2.19073e-10 Final line search alpha, max atom move = 1 2.19073e-10 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9918 | 3.9918 | 3.9918 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13554 | 0.13554 | 0.13554 | 0.0 | 3.07 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.02 Other | | 0.2902 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27884 ave 27884 max 27884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27884 Ave neighs/atom = 240.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35612 -233.70441 -233.70441 -1.4373126 3.9510015 -3.2017577 -5.0611816 -233.70441 0 35700 -233.70442 -233.70442 0.0077694254 -0.071132979 0.01744484 0.076996415 -233.70442 0 35800 -233.70442 -233.70442 0.0016413272 0.00032395555 0.0025156531 0.0020843728 -233.70442 0 35900 -233.70442 -233.70442 2.2333759e-05 2.9235049e-05 5.2773285e-05 -1.5007057e-05 -233.70442 0 36000 -233.70442 -233.70442 2.3273342e-06 7.7447729e-06 -3.510977e-06 2.7482066e-06 -233.70442 0 36100 -233.70442 -233.70442 -5.8452591e-09 -1.1994489e-08 1.5665519e-08 -2.1206807e-08 -233.70442 0 36162 -233.70442 -233.70442 -2.5919714e-09 -2.6756414e-09 -2.2654446e-09 -2.8348281e-09 -233.70442 0 Loop time of 7.33278 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.704414426 -233.704415342 -233.704415342 Force two-norm initial, final = 0.0159375 2.74509e-11 Force max component initial, final = 0.0110476 6.18792e-12 Final line search alpha, max atom move = 1 6.18792e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7634 | 6.7634 | 6.7634 | 0.0 | 92.24 Neigh | 0.0035958 | 0.0035958 | 0.0035958 | 0.0 | 0.05 Comm | 0.2208 | 0.2208 | 0.2208 | 0.0 | 3.01 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.021415 | 0.021415 | 0.021415 | 0.0 | 0.29 Other | | 0.3233 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27884 ave 27884 max 27884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27884 Ave neighs/atom = 240.379 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 : 36162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36162 -233.70614 -233.70614 -1.7967906 5.106053 -4.0713739 -6.425051 -233.70614 0 36200 -233.70615 -233.70615 0.1733745 0.059641566 0.14736964 0.31311229 -233.70615 0 36300 -233.70615 -233.70615 0.044448377 0.079121084 0.020663487 0.033560558 -233.70615 0 36400 -233.70615 -233.70615 0.00065881744 0.00032852402 0.0012332404 0.00041468791 -233.70615 0 36500 -233.70615 -233.70615 2.3375144e-06 -9.1556544e-06 -1.2568966e-05 2.8737164e-05 -233.70615 0 36600 -233.70615 -233.70615 -4.2009962e-09 -1.1983245e-07 1.5368336e-07 -4.6453897e-08 -233.70615 0 36605 -233.70615 -233.70615 1.3087744e-08 9.7237803e-09 7.9783245e-09 2.1561126e-08 -233.70615 0 Loop time of 5.90678 on 1 procs for 443 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.706143962 -233.706145338 -233.706145338 Force two-norm initial, final = 0.0203222 7.37095e-11 Force max component initial, final = 0.0140247 4.70639e-11 Final line search alpha, max atom move = 1 4.70639e-11 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3404 | 5.3404 | 5.3404 | 0.0 | 90.41 Neigh | 0.022176 | 0.022176 | 0.022176 | 0.0 | 0.38 Comm | 0.080784 | 0.080784 | 0.080784 | 0.0 | 1.37 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.021234 | 0.021234 | 0.021234 | 0.0 | 0.36 Other | | 0.4419 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27884 ave 27884 max 27884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27884 Ave neighs/atom = 240.379 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 : 36605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36605 -233.70822 -233.70822 -2.15234 6.2564693 -4.9393968 -7.7740927 -233.70822 0 36700 -233.70822 -233.70822 0.077005311 0.19881843 -0.014760146 0.046957652 -233.70822 0 36800 -233.70822 -233.70822 0.0011563343 0.0021775913 -0.00017783089 0.0014692426 -233.70822 0 36900 -233.70822 -233.70822 0.00030596293 -0.00021580343 0.0012987385 -0.00016504625 -233.70822 0 37000 -233.70822 -233.70822 4.3209005e-05 4.1498339e-05 4.4931871e-05 4.3196805e-05 -233.70822 0 37100 -233.70822 -233.70822 1.1151976e-07 9.0419173e-08 1.074882e-07 1.3665189e-07 -233.70822 0 37154 -233.70822 -233.70822 6.14358e-10 -3.9668608e-11 2.4634502e-09 -5.8070764e-10 -233.70822 0 Loop time of 7.32824 on 1 procs for 549 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.7082212 -233.708223141 -233.708223141 Force two-norm initial, final = 0.0246811 8.08514e-12 Force max component initial, final = 0.0169693 5.37722e-12 Final line search alpha, max atom move = 1 5.37722e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7272 | 6.7272 | 6.7272 | 0.0 | 91.80 Neigh | 0.022061 | 0.022061 | 0.022061 | 0.0 | 0.30 Comm | 0.16381 | 0.16381 | 0.16381 | 0.0 | 2.24 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.02 Other | | 0.4138 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27884 ave 27884 max 27884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27884 Ave neighs/atom = 240.379 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 : 37154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37154 -233.71064 -233.71064 -2.5031013 7.4013063 -5.8055006 -9.1051096 -233.71064 0 37200 -233.71064 -233.71064 0.10993169 0.37018699 0.75425319 -0.79464512 -233.71064 0 37300 -233.71064 -233.71064 -0.0001475717 -0.00016243371 6.8897791e-05 -0.00034917916 -233.71064 0 37400 -233.71064 -233.71064 -1.5946349e-05 -5.8218342e-06 -2.4204751e-05 -1.7812463e-05 -233.71064 0 37500 -233.71064 -233.71064 -5.8135781e-08 -9.8561119e-08 -5.7402989e-08 -1.8443235e-08 -233.71064 0 37530 -233.71064 -233.71064 3.1747042e-09 1.4603725e-08 -1.5062765e-08 9.9831523e-09 -233.71064 0 Loop time of 5.03428 on 1 procs for 376 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.710641847 -233.710644452 -233.710644452 Force two-norm initial, final = 0.0290055 1.10873e-10 Force max component initial, final = 0.0198745 3.28788e-11 Final line search alpha, max atom move = 1 3.28788e-11 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.583 | 4.583 | 4.583 | 0.0 | 91.04 Neigh | 0.0017769 | 0.0017769 | 0.0017769 | 0.0 | 0.04 Comm | 0.17498 | 0.17498 | 0.17498 | 0.0 | 3.48 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.021172 | 0.021172 | 0.021172 | 0.0 | 0.42 Other | | 0.2532 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27884 ave 27884 max 27884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27884 Ave neighs/atom = 240.379 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 : 37530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37530 -233.7134 -233.7134 -2.8482079 8.5396003 -6.6693456 -10.414878 -233.7134 0 37600 -233.7134 -233.7134 -0.017457085 -0.17543278 0.21192533 -0.088863805 -233.7134 0 37648 -233.7134 -233.7134 0.011870222 0.016375542 0.0081834541 0.01105167 -233.7134 0 Loop time of 1.60295 on 1 procs for 118 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 = -233.713400808 -233.713404169 -233.713404169 Force two-norm initial, final = 0.0332879 6.18009e-05 Force max component initial, final = 0.0227333 3.57434e-05 Final line search alpha, max atom move = 1 3.57434e-05 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4643 | 1.4643 | 1.4643 | 0.0 | 91.35 Neigh | 0.024023 | 0.024023 | 0.024023 | 0.0 | 1.50 Comm | 0.047329 | 0.047329 | 0.047329 | 0.0 | 2.95 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Other | | 0.06698 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27884 ave 27884 max 27884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27884 Ave neighs/atom = 240.379 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 : 37648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37648 -233.71649 -233.71649 -3.1749125 9.6867315 -7.5223836 -11.689086 -233.71649 0 37700 -233.7165 -233.7165 -0.2977224 -0.23054951 -0.37655267 -0.28606502 -233.7165 0 37800 -233.7165 -233.7165 -0.048844677 0.11238707 -0.0020152583 -0.25690585 -233.7165 0 37900 -233.7165 -233.7165 -0.069354795 -0.071263433 -0.082947574 -0.053853378 -233.7165 0 38000 -233.7165 -233.7165 -0.11184191 -0.19346952 -0.023477681 -0.11857854 -233.7165 0 38100 -233.7165 -233.7165 -0.0032943253 -0.0040037248 -0.0021425931 -0.0037366581 -233.7165 0 38200 -233.7165 -233.7165 7.4602266e-05 0.0010109083 -0.0011188802 0.0003317787 -233.7165 0 38300 -233.7165 -233.7165 7.237199e-06 1.1885606e-05 1.4026814e-05 -4.2008229e-06 -233.7165 0 38400 -233.7165 -233.7165 -7.0402118e-08 4.2029331e-07 7.0230723e-07 -1.3338069e-06 -233.7165 0 38436 -233.7165 -233.7165 -5.9799478e-09 2.3031201e-09 -1.3830143e-08 -6.4128206e-09 -233.7165 0 Loop time of 10.5299 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.71649217 -233.716496384 -233.716496384 Force two-norm initial, final = 0.0375188 3.7043e-11 Force max component initial, final = 0.0255144 3.01879e-11 Final line search alpha, max atom move = 1 3.01879e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5468 | 9.5468 | 9.5468 | 0.0 | 90.66 Neigh | 0.019768 | 0.019768 | 0.019768 | 0.0 | 0.19 Comm | 0.18505 | 0.18505 | 0.18505 | 0.0 | 1.76 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0015926 | 0.0015926 | 0.0015926 | 0.0 | 0.02 Other | | 0.7764 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27884 ave 27884 max 27884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27884 Ave neighs/atom = 240.379 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 : 38436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38436 -233.71994 -233.71994 -0.12170067 17.397378 -8.0874822 -9.6749974 -233.71994 0 38500 -233.71994 -233.71994 0.25256835 0.052204261 0.77990885 -0.074408047 -233.71994 0 38600 -233.71994 -233.71994 -0.04186574 -0.012340516 -0.010033695 -0.10322301 -233.71994 0 38700 -233.71994 -233.71994 -0.069745271 -0.070350113 -0.11170986 -0.027175843 -233.71994 0 38800 -233.71994 -233.71994 -0.0046217791 0.0016580134 -0.00027201431 -0.015251336 -233.71994 0 38900 -233.71994 -233.71994 -0.00042100192 -0.0014884536 0.00031532298 -8.9875177e-05 -233.71994 0 39000 -233.71994 -233.71994 -2.3504392e-06 -3.1129785e-06 -2.7209941e-06 -1.2173451e-06 -233.71994 0 39100 -233.71994 -233.71994 2.477905e-08 2.4460531e-08 3.1461183e-08 1.8415435e-08 -233.71994 0 39146 -233.71994 -233.71994 -2.7597527e-11 -1.5450835e-10 -4.0062358e-10 4.7233935e-10 -233.71994 0 Loop time of 9.46952 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.719939386 -233.719943997 -233.719943997 Force two-norm initial, final = 0.0473704 4.14365e-12 Force max component initial, final = 0.037974 1.03101e-12 Final line search alpha, max atom move = 1 1.03101e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5918 | 8.5918 | 8.5918 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25795 | 0.25795 | 0.25795 | 0.0 | 2.72 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.021836 | 0.021836 | 0.021836 | 0.0 | 0.23 Other | | 0.5977 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39146 -233.72371 -233.72371 -3.8993536 11.797225 -9.2468071 -14.248478 -233.72371 0 39200 -233.72371 -233.72371 1.1477357 0.71782851 1.4980444 1.2273341 -233.72371 0 39300 -233.72371 -233.72371 0.013893394 0.0070885178 0.020040329 0.014551336 -233.72371 0 39400 -233.72371 -233.72371 -0.013950804 -0.006992445 -0.01132619 -0.023533778 -233.72371 0 39500 -233.72371 -233.72371 -1.5363269e-06 -8.6721002e-06 -4.3039852e-05 4.7102972e-05 -233.72371 0 39600 -233.72371 -233.72371 5.4582764e-07 5.361453e-07 5.6334611e-07 5.3799152e-07 -233.72371 0 39662 -233.72371 -233.72371 7.397812e-09 1.791713e-09 9.7024158e-09 1.0699307e-08 -233.72371 0 Loop time of 6.90527 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.723708217 -233.723714369 -233.723714369 Force two-norm initial, final = 0.0457796 3.26184e-11 Force max component initial, final = 0.0311007 2.33539e-11 Final line search alpha, max atom move = 1 2.33539e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.254 | 6.254 | 6.254 | 0.0 | 90.57 Neigh | 0.046218 | 0.046218 | 0.046218 | 0.0 | 0.67 Comm | 0.15018 | 0.15018 | 0.15018 | 0.0 | 2.17 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.02 Other | | 0.4537 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 39662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39662 -233.72779 -233.72779 -4.211979 12.900247 -10.097439 -15.438745 -233.72779 0 39700 -233.72779 -233.72779 -0.031368916 0.047009808 0.073567389 -0.21468395 -233.72779 0 39800 -233.72779 -233.72779 0.058493629 0.074863071 0.069106396 0.03151142 -233.72779 0 39900 -233.72779 -233.72779 0.0011258752 0.00020081917 0.002196301 0.00098050559 -233.72779 0 40000 -233.72779 -233.72779 2.9285199e-06 -4.8998844e-06 3.6510536e-05 -2.2825092e-05 -233.72779 0 40100 -233.72779 -233.72779 9.0731406e-08 1.1483312e-07 5.9310359e-08 9.805074e-08 -233.72779 0 40200 -233.72779 -233.72779 -2.559647e-09 -2.6109539e-09 -1.2706693e-09 -3.7973178e-09 -233.72779 0 40300 -233.72779 -233.72779 2.5259716e-09 1.1131771e-08 3.6425015e-10 -3.9181059e-09 -233.72779 0 40316 -233.72779 -233.72779 2.2181363e-09 6.0991753e-09 -7.0554558e-10 1.2607793e-09 -233.72779 0 Loop time of 8.74133 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.727786558 -233.727793772 -233.727793772 Force two-norm initial, final = 0.0498218 1.38686e-11 Force max component initial, final = 0.0336984 1.33124e-11 Final line search alpha, max atom move = 1 1.33124e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0532 | 8.0532 | 8.0532 | 0.0 | 92.13 Neigh | 0.021752 | 0.021752 | 0.021752 | 0.0 | 0.25 Comm | 0.14941 | 0.14941 | 0.14941 | 0.0 | 1.71 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.01 Other | | 0.5154 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 40316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40316 -233.73216 -233.73216 -4.5144931 13.991489 -10.943816 -16.591151 -233.73216 0 40400 -233.73217 -233.73217 0.77261182 0.93594883 1.4203924 -0.038505804 -233.73217 0 40500 -233.73217 -233.73217 0.059565052 0.049930764 0.0021474349 0.12661696 -233.73217 0 40600 -233.73217 -233.73217 0.095913907 -0.06800611 0.15121401 0.20453382 -233.73217 0 40700 -233.73217 -233.73217 0.00070160325 -0.002737224 -0.0013178705 0.0061599043 -233.73217 0 40800 -233.73217 -233.73217 0.00055572455 0.00075721951 0.00054919217 0.00036076196 -233.73217 0 40900 -233.73217 -233.73217 -1.1501795e-05 -3.2367039e-05 4.291752e-05 -4.5055866e-05 -233.73217 0 40962 -233.73217 -233.73217 3.3427911e-08 -8.8230972e-08 9.9483309e-08 8.9031397e-08 -233.73217 0 Loop time of 8.71484 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 = -233.732164575 -233.732172905 -233.732172905 Force two-norm initial, final = 0.0537873 1.73248e-09 Force max component initial, final = 0.0362134 4.54398e-10 Final line search alpha, max atom move = 1 4.54398e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7798 | 7.7798 | 7.7798 | 0.0 | 89.27 Neigh | 0.045511 | 0.045511 | 0.045511 | 0.0 | 0.52 Comm | 0.25535 | 0.25535 | 0.25535 | 0.0 | 2.93 Output | 0.020683 | 0.020683 | 0.020683 | 0.0 | 0.24 Modify | 0.001334 | 0.001334 | 0.001334 | 0.0 | 0.02 Other | | 0.6122 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 40962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40962 -233.73683 -233.73683 -4.8059639 15.069794 -11.785456 -17.70223 -233.73683 0 41000 -233.73684 -233.73684 0.22786164 0.21922317 0.24451278 0.21984898 -233.73684 0 41100 -233.73684 -233.73684 -0.011272689 -0.0085473154 -0.014495875 -0.010774876 -233.73684 0 41200 -233.73684 -233.73684 -0.035166035 -0.050323389 -0.026911939 -0.028262778 -233.73684 0 41300 -233.73684 -233.73684 -0.00026144294 -0.0026459973 0.002348495 -0.00048682646 -233.73684 0 41352 -233.73684 -233.73684 -3.8896164e-05 0.00055066238 -0.00065092642 -1.6424455e-05 -233.73684 0 Loop time of 5.30231 on 1 procs for 390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.736832083 -233.736841571 -233.736841571 Force two-norm initial, final = 0.0576692 1.89188e-06 Force max component initial, final = 0.0386381 1.42076e-06 Final line search alpha, max atom move = 1 1.42076e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7429 | 4.7429 | 4.7429 | 0.0 | 89.45 Neigh | 0.094086 | 0.094086 | 0.094086 | 0.0 | 1.77 Comm | 0.098993 | 0.098993 | 0.098993 | 0.0 | 1.87 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.01 Other | | 0.3655 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 41352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41352 -233.74178 -233.74178 -5.0854851 16.134516 -12.622491 -18.768481 -233.74178 0 41400 -233.74179 -233.74179 0.043069221 0.36324051 0.12170811 -0.35574095 -233.74179 0 41500 -233.74179 -233.74179 -0.21936788 -0.16865542 0.030492548 -0.51994076 -233.74179 0 41600 -233.74179 -233.74179 0.031405368 -0.13251602 -0.085831467 0.31256359 -233.74179 0 41700 -233.74179 -233.74179 0.15963116 0.11252432 0.11431971 0.25204945 -233.74179 0 41788 -233.74179 -233.74179 -0.00079790978 0.010253123 -0.01192379 -0.00072306231 -233.74179 0 Loop time of 5.88858 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.741777979 -233.741788657 -233.741788657 Force two-norm initial, final = 0.0614617 3.46433e-05 Force max component initial, final = 0.0409649 2.60255e-05 Final line search alpha, max atom move = 1 2.60255e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3884 | 5.3884 | 5.3884 | 0.0 | 91.51 Neigh | 0.066031 | 0.066031 | 0.066031 | 0.0 | 1.12 Comm | 0.13842 | 0.13842 | 0.13842 | 0.0 | 2.35 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.01 Other | | 0.2947 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 41788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41788 -233.74699 -233.74699 -5.3527734 17.192997 -13.464326 -19.78699 -233.74699 0 41800 -233.747 -233.747 0.66846458 0.23813719 0.60685886 1.1603977 -233.747 0 41900 -233.747 -233.747 -0.23844807 -0.30296041 -0.27145283 -0.14093097 -233.747 0 42000 -233.747 -233.747 -0.036354175 0.042882132 -0.069820197 -0.082124462 -233.747 0 42100 -233.747 -233.747 0.012028747 0.030567003 0.029326041 -0.023806804 -233.747 0 42200 -233.747 -233.747 0.0014615509 0.0018600636 0.00084203608 0.001682553 -233.747 0 42300 -233.747 -233.747 3.5925409e-06 -9.6008583e-07 9.5125654e-07 1.0786452e-05 -233.747 0 42400 -233.747 -233.747 5.3655612e-09 5.7310232e-09 3.6764911e-09 6.6891694e-09 -233.747 0 42454 -233.747 -233.747 -3.4648087e-09 -5.1222964e-09 -6.5223643e-09 1.2502346e-09 -233.747 0 Loop time of 8.96261 on 1 procs for 666 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.746990218 -233.747002111 -233.747002111 Force two-norm initial, final = 0.0651794 2.79277e-11 Force max component initial, final = 0.0431874 1.42359e-11 Final line search alpha, max atom move = 1 1.42359e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9542 | 7.9542 | 7.9542 | 0.0 | 88.75 Neigh | 0.049711 | 0.049711 | 0.049711 | 0.0 | 0.55 Comm | 0.1747 | 0.1747 | 0.1747 | 0.0 | 1.95 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.001308 | 0.001308 | 0.001308 | 0.0 | 0.01 Other | | 0.7824 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 42454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42454 -233.75246 -233.75246 -5.6045942 18.214874 -14.276584 -20.752073 -233.75246 0 42500 -233.75247 -233.75247 -0.63487961 -0.54320083 1.1229246 -2.4843626 -233.75247 0 42600 -233.75247 -233.75247 0.44858452 0.086774914 0.34191454 0.91706409 -233.75247 0 42700 -233.75247 -233.75247 -0.071730885 0.025486052 -0.12871608 -0.11196263 -233.75247 0 42800 -233.75247 -233.75247 -0.017416469 -0.058103726 0.020863963 -0.015009645 -233.75247 0 42900 -233.75247 -233.75247 0.0043378736 -0.0016133365 0.024263556 -0.0096365987 -233.75247 0 43000 -233.75247 -233.75247 -3.144819e-06 -0.00014672576 0.00010762312 2.9668185e-05 -233.75247 0 43100 -233.75247 -233.75247 6.9849384e-08 2.8253562e-06 1.0109334e-06 -3.6267415e-06 -233.75247 0 43200 -233.75247 -233.75247 3.036232e-06 4.2576784e-06 5.0277563e-06 -1.7673865e-07 -233.75247 0 43223 -233.75247 -233.75247 -6.940064e-08 -1.3428321e-07 -5.1581e-08 -2.2337706e-08 -233.75247 0 Loop time of 10.3526 on 1 procs for 769 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.752455818 -233.752468923 -233.752468923 Force two-norm initial, final = 0.0687421 5.34149e-10 Force max component initial, final = 0.0452932 2.93073e-10 Final line search alpha, max atom move = 1 2.93073e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.291 | 9.291 | 9.291 | 0.0 | 89.75 Neigh | 0.073691 | 0.073691 | 0.073691 | 0.0 | 0.71 Comm | 0.19664 | 0.19664 | 0.19664 | 0.0 | 1.90 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.021841 | 0.021841 | 0.021841 | 0.0 | 0.21 Other | | 0.7691 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 43223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43223 -233.75816 -233.75816 -5.842302 19.228973 -15.093721 -21.662158 -233.75816 0 43300 -233.75818 -233.75818 0.058630064 0.075434171 0.038857788 0.061598232 -233.75818 0 43400 -233.75818 -233.75818 -0.0013820751 -0.00054122643 -0.0024424661 -0.0011625327 -233.75818 0 43500 -233.75818 -233.75818 -0.00032978172 -0.00031013364 -0.00028965604 -0.00038955547 -233.75818 0 43600 -233.75818 -233.75818 -1.2861569e-07 1.4765742e-06 -1.484412e-06 -3.7800921e-07 -233.75818 0 43700 -233.75818 -233.75818 1.5736766e-10 -1.1571362e-09 3.061682e-11 1.5986224e-09 -233.75818 0 43725 -233.75818 -233.75818 1.2297545e-09 4.1597236e-09 -1.1268653e-09 6.5640526e-10 -233.75818 0 Loop time of 6.79342 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.758160785 -233.758175101 -233.758175101 Force two-norm initial, final = 0.0722183 1.12694e-11 Force max component initial, final = 0.0472789 9.07844e-12 Final line search alpha, max atom move = 1 9.07844e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0693 | 6.0693 | 6.0693 | 0.0 | 89.34 Neigh | 0.093975 | 0.093975 | 0.093975 | 0.0 | 1.38 Comm | 0.24342 | 0.24342 | 0.24342 | 0.0 | 3.58 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.01 Other | | 0.3856 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27910 ave 27910 max 27910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27910 Ave neighs/atom = 240.603 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 : 43725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43725 -233.76409 -233.76409 -6.0641048 20.223653 -15.903146 -22.512821 -233.76409 0 43800 -233.76411 -233.76411 -0.001457167 0.098675543 0.054452553 -0.1574996 -233.76411 0 43856 -233.76411 -233.76411 -0.0034173933 -0.0064632651 0.013016519 -0.016805433 -233.76411 0 Loop time of 1.83379 on 1 procs for 131 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.764090145 -233.764105651 -233.764105651 Force two-norm initial, final = 0.0755749 6.78025e-05 Force max component initial, final = 0.0491348 3.66787e-05 Final line search alpha, max atom move = 1 3.66787e-05 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6397 | 1.6397 | 1.6397 | 0.0 | 89.41 Neigh | 0.04742 | 0.04742 | 0.04742 | 0.0 | 2.59 Comm | 0.028277 | 0.028277 | 0.028277 | 0.0 | 1.54 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.02 Other | | 0.1181 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43856 -233.77023 -233.77023 -6.272406 21.190968 -16.6911 -23.317086 -233.77023 0 43900 -233.77024 -233.77024 -0.19233583 -0.21580869 0.036464684 -0.39766349 -233.77024 0 44000 -233.77024 -233.77024 -0.16002301 -0.16440804 -0.138504 -0.17715699 -233.77024 0 44100 -233.77024 -233.77024 -0.17239716 -0.13784517 -0.14385689 -0.23548942 -233.77024 0 44200 -233.77024 -233.77024 -0.21141563 -0.20189465 -0.087572386 -0.34477984 -233.77024 0 44300 -233.77024 -233.77024 -0.011449992 0.028159463 -0.088766394 0.026256954 -233.77024 0 44400 -233.77024 -233.77024 -0.046125225 0.0019247333 -0.039878851 -0.10042156 -233.77024 0 44500 -233.77024 -233.77024 -0.0043594463 -0.0060363973 -0.00073295873 -0.0063089829 -233.77024 0 44600 -233.77024 -233.77024 0.00016091386 0.0015512308 0.00052361084 -0.0015921 -233.77024 0 44700 -233.77024 -233.77024 4.5509214e-08 1.2921147e-06 9.2647524e-07 -2.0820623e-06 -233.77024 0 44726 -233.77024 -233.77024 4.204085e-10 2.8940002e-07 1.2267188e-07 -4.1081068e-07 -233.77024 0 Loop time of 11.6966 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.770227892 -233.770244568 -233.770244568 Force two-norm initial, final = 0.0788068 1.13922e-09 Force max component initial, final = 0.0508894 8.96601e-10 Final line search alpha, max atom move = 1 8.96601e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.502 | 10.502 | 10.502 | 0.0 | 89.79 Neigh | 0.041723 | 0.041723 | 0.041723 | 0.0 | 0.36 Comm | 0.30382 | 0.30382 | 0.30382 | 0.0 | 2.60 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0425 | 0.0425 | 0.0425 | 0.0 | 0.36 Other | | 0.8058 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 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 : 44726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44726 -233.77656 -233.77656 -6.4559436 22.148875 -17.495932 -24.020775 -233.77656 0 44800 -233.77657 -233.77657 -1.2442608 -1.7138561 -0.35527821 -1.663648 -233.77657 0 44900 -233.77657 -233.77657 0.021222983 0.072367311 0.077166159 -0.085864522 -233.77657 0 45000 -233.77657 -233.77657 0.01508824 0.014567799 0.009580444 0.021116478 -233.77657 0 45100 -233.77657 -233.77657 0.00057520324 3.9736967e-05 0.0011569269 0.00052894587 -233.77657 0 45200 -233.77657 -233.77657 8.8035037e-07 2.3113475e-06 1.3059257e-06 -9.7622204e-07 -233.77657 0 45282 -233.77657 -233.77657 7.6444678e-10 1.7722045e-09 -9.8829296e-10 1.5094288e-09 -233.77657 0 Loop time of 7.50304 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 = -233.776557008 -233.776574789 -233.776574789 Force two-norm initial, final = 0.0819005 6.49897e-12 Force max component initial, final = 0.0524244 3.86757e-12 Final line search alpha, max atom move = 1 3.86757e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5226 | 6.5226 | 6.5226 | 0.0 | 86.93 Neigh | 0.047974 | 0.047974 | 0.047974 | 0.0 | 0.64 Comm | 0.26696 | 0.26696 | 0.26696 | 0.0 | 3.56 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.021438 | 0.021438 | 0.021438 | 0.0 | 0.29 Other | | 0.6439 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27910 ave 27910 max 27910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27910 Ave neighs/atom = 240.603 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 : 45282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45282 -233.78306 -233.78306 -6.6239283 23.076332 -18.277706 -24.670411 -233.78306 0 45300 -233.78308 -233.78308 -1.9174498 -5.0310495 4.650388 -5.3716879 -233.78308 0 45400 -233.78308 -233.78308 -0.41685254 -0.65100087 -0.54617439 -0.053382376 -233.78308 0 45500 -233.78308 -233.78308 -0.059812642 -0.0067221474 -0.031776903 -0.14093888 -233.78308 0 45600 -233.78308 -233.78308 0.0069213053 0.0095550605 0.024748919 -0.013540064 -233.78308 0 45700 -233.78308 -233.78308 0.0032022928 -4.9893803e-05 0.0057952978 0.0038614743 -233.78308 0 45800 -233.78308 -233.78308 -1.2336029e-08 3.8826299e-07 -4.9484257e-07 6.9571489e-08 -233.78308 0 45837 -233.78308 -233.78308 9.2172698e-08 7.6912859e-08 1.1395983e-07 8.5645398e-08 -233.78308 0 Loop time of 7.53652 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.783059372 -233.783078205 -233.783078205 Force two-norm initial, final = 0.0848549 7.70409e-10 Force max component initial, final = 0.0538413 2.48711e-10 Final line search alpha, max atom move = 1 2.48711e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.812 | 6.812 | 6.812 | 0.0 | 90.39 Neigh | 0.098047 | 0.098047 | 0.098047 | 0.0 | 1.30 Comm | 0.14881 | 0.14881 | 0.14881 | 0.0 | 1.97 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.017458 | 0.017458 | 0.017458 | 0.0 | 0.23 Other | | 0.4599 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 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 : 45837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45837 -233.78972 -233.78972 -6.7719095 23.978198 -19.048595 -25.245331 -233.78972 0 45900 -233.78974 -233.78974 -0.096463517 0.0064687926 -0.18718223 -0.10867711 -233.78974 0 46000 -233.78974 -233.78974 -0.0068832897 -0.00096656793 -0.013705378 -0.0059779229 -233.78974 0 46100 -233.78974 -233.78974 -7.5001878e-05 4.2045919e-06 -2.54906e-05 -0.00020371963 -233.78974 0 46200 -233.78974 -233.78974 -3.0680039e-07 0.00020734405 -0.00021269509 4.4306429e-06 -233.78974 0 46243 -233.78974 -233.78974 5.3189446e-08 -9.7718373e-08 1.3636654e-07 1.2092017e-07 -233.78974 0 Loop time of 5.50847 on 1 procs for 406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.789715817 -233.789735628 -233.789735628 Force two-norm initial, final = 0.0876607 1.75616e-08 Force max component initial, final = 0.0550951 4.33715e-09 Final line search alpha, max atom move = 0.5 2.16858e-09 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9619 | 4.9619 | 4.9619 | 0.0 | 90.08 Neigh | 0.045291 | 0.045291 | 0.045291 | 0.0 | 0.82 Comm | 0.16133 | 0.16133 | 0.16133 | 0.0 | 2.93 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.01 Other | | 0.3389 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 46243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46243 -233.79651 -233.79651 -6.8988458 24.852782 -19.807681 -25.741639 -233.79651 0 46300 -233.79653 -233.79653 0.05814724 -0.36296894 0.21304174 0.32436892 -233.79653 0 46400 -233.79653 -233.79653 0.0042817626 0.0054550755 0.0088931696 -0.0015029575 -233.79653 0 46500 -233.79653 -233.79653 0.0017487564 -0.0044293822 0.0023857122 0.0072899393 -233.79653 0 46579 -233.79653 -233.79653 -3.7809118e-06 -3.0530544e-06 -6.864897e-06 -1.4247841e-06 -233.79653 0 Loop time of 4.61492 on 1 procs for 336 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.796506082 -233.796526783 -233.796526783 Force two-norm initial, final = 0.0903108 5.70195e-08 Force max component initial, final = 0.0561773 1.49818e-08 Final line search alpha, max atom move = 1 1.49818e-08 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.054 | 4.054 | 4.054 | 0.0 | 87.84 Neigh | 0.11008 | 0.11008 | 0.11008 | 0.0 | 2.39 Comm | 0.12107 | 0.12107 | 0.12107 | 0.0 | 2.62 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.021073 | 0.021073 | 0.021073 | 0.0 | 0.46 Other | | 0.3086 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 46579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46579 -233.80341 -233.80341 -7.003698 25.698332 -20.553999 -26.155427 -233.80341 0 46600 -233.80343 -233.80343 0.58154141 0.29196116 -0.11666898 1.5693321 -233.80343 0 46700 -233.80343 -233.80343 -0.02298195 -0.020452051 -0.01651385 -0.031979948 -233.80343 0 46800 -233.80343 -233.80343 -0.00015802759 0.00024393923 -0.00041369286 -0.00030432914 -233.80343 0 46900 -233.80343 -233.80343 0.0002763028 0.00031083467 7.53907e-05 0.00044268302 -233.80343 0 47000 -233.80343 -233.80343 -1.1223704e-07 -2.5681104e-07 2.9365627e-08 -1.0926572e-07 -233.80343 0 47081 -233.80343 -233.80343 1.4910646e-08 2.3072504e-08 1.1924148e-08 9.7352858e-09 -233.80343 0 Loop time of 6.82952 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.803408808 -233.803430296 -233.803430296 Force two-norm initial, final = 0.0927982 6.28606e-11 Force max component initial, final = 0.0570794 5.03486e-11 Final line search alpha, max atom move = 1 5.03486e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1065 | 6.1065 | 6.1065 | 0.0 | 89.41 Neigh | 0.090329 | 0.090329 | 0.090329 | 0.0 | 1.32 Comm | 0.22803 | 0.22803 | 0.22803 | 0.0 | 3.34 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.01 Other | | 0.4035 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 47081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47081 -233.8104 -233.8104 -7.0854135 26.51305 -21.286507 -26.482784 -233.8104 0 47100 -233.81042 -233.81042 -2.3156673 2.6894114 -2.2528481 -7.3835652 -233.81042 0 47200 -233.81042 -233.81042 0.025571184 0.27007314 -0.076853582 -0.11650601 -233.81042 0 47300 -233.81042 -233.81042 -0.0100498 0.010513148 -0.0074040952 -0.033258454 -233.81042 0 47400 -233.81042 -233.81042 8.7447476e-05 -0.00037654265 1.1615515e-05 0.00062726957 -233.81042 0 47448 -233.81042 -233.81042 2.7581795e-06 0.0003891102 0.00015224314 -0.0005330788 -233.81042 0 Loop time of 4.97413 on 1 procs for 367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.810401528 -233.810423689 -233.810423689 Force two-norm initial, final = 0.0951161 1.48739e-06 Force max component initial, final = 0.0578589 1.16334e-06 Final line search alpha, max atom move = 1 1.16334e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3794 | 4.3794 | 4.3794 | 0.0 | 88.04 Neigh | 0.1023 | 0.1023 | 0.1023 | 0.0 | 2.06 Comm | 0.077504 | 0.077504 | 0.077504 | 0.0 | 1.56 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.01 Other | | 0.414 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 47448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47448 -233.81746 -233.81746 -7.1429664 27.295453 -22.003997 -26.720355 -233.81746 0 47500 -233.81748 -233.81748 -0.24284987 -0.68349206 -0.89520069 0.85014313 -233.81748 0 47600 -233.81748 -233.81748 -0.36115996 0.29805615 -0.75114657 -0.63038947 -233.81748 0 47700 -233.81748 -233.81748 0.11973397 0.37611327 0.1253725 -0.14228386 -233.81748 0 47800 -233.81748 -233.81748 0.0082009662 -0.053814319 0.014320295 0.064096923 -233.81748 0 47900 -233.81748 -233.81748 -0.18257765 -0.10324524 -0.20299555 -0.24149214 -233.81748 0 48000 -233.81748 -233.81748 0.0044732791 -0.0059043996 -0.012054474 0.031378711 -233.81748 0 48100 -233.81748 -233.81748 0.033704503 0.029195847 0.023798286 0.048119375 -233.81748 0 48200 -233.81748 -233.81748 0.00029941997 -0.0006275628 -0.00022937917 0.0017552019 -233.81748 0 48293 -233.81748 -233.81748 -0.0013066507 -0.00070282324 -0.00047602741 -0.0027411014 -233.81748 0 Loop time of 11.4446 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.817460669 -233.817484781 -233.817484781 Force two-norm initial, final = 0.097259 6.28529e-06 Force max component initial, final = 0.0595653 5.98182e-06 Final line search alpha, max atom move = 1 5.98182e-06 Iterations, force evaluations = 845 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.486 | 10.486 | 10.486 | 0.0 | 91.63 Neigh | 0.15684 | 0.15684 | 0.15684 | 0.0 | 1.37 Comm | 0.21759 | 0.21759 | 0.21759 | 0.0 | 1.90 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.018025 | 0.018025 | 0.018025 | 0.0 | 0.16 Other | | 0.5657 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 48293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48293 -233.82458 -233.82458 -8.9188661 27.972546 -24.113277 -30.615867 -233.82458 0 48300 -233.82459 -233.82459 0.87133108 1.410923 1.0570232 0.14604708 -233.82459 0 48400 -233.8246 -233.8246 -0.67658356 -1.0390688 -1.2035249 0.21284301 -233.8246 0 48500 -233.8246 -233.8246 0.41235466 0.52282397 0.49861912 0.21562088 -233.8246 0 48600 -233.8246 -233.8246 0.1018507 -0.029139553 -0.19811367 0.53280531 -233.8246 0 48700 -233.8246 -233.8246 0.0031943443 -0.0014563336 -0.011847012 0.022886378 -233.8246 0 48800 -233.8246 -233.8246 -0.0016252631 -0.0024178947 -0.0002742237 -0.002183671 -233.8246 0 48900 -233.8246 -233.8246 1.6781327e-05 2.2556231e-05 3.6139768e-05 -8.3520194e-06 -233.8246 0 49000 -233.8246 -233.8246 1.4871636e-08 -1.0021333e-07 -4.7043284e-07 6.1526108e-07 -233.8246 0 49066 -233.8246 -233.8246 -3.7839752e-08 -6.9694434e-08 -1.2236479e-08 -3.1588342e-08 -233.8246 0 Loop time of 10.3854 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 = -233.824575857 -233.824601595 -233.824601595 Force two-norm initial, final = 0.105677 1.71536e-10 Force max component initial, final = 0.0668095 1.52076e-10 Final line search alpha, max atom move = 1 1.52076e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2873 | 9.2873 | 9.2873 | 0.0 | 89.43 Neigh | 0.071985 | 0.071985 | 0.071985 | 0.0 | 0.69 Comm | 0.27824 | 0.27824 | 0.27824 | 0.0 | 2.68 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.0015738 | 0.0015738 | 0.0015738 | 0.0 | 0.02 Other | | 0.746 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27912 ave 27912 max 27912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27912 Ave neighs/atom = 240.621 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 : 49066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49066 -233.83171 -233.83171 -7.2023127 28.786379 -23.426563 -26.966754 -233.83171 0 49100 -233.83173 -233.83173 -1.2407922 -0.93348559 -3.1235701 0.33467908 -233.83173 0 49200 -233.83173 -233.83173 0.7427973 0.46005963 1.0491454 0.71918686 -233.83173 0 49300 -233.83173 -233.83173 -0.3335195 -0.1680826 -0.45702194 -0.37545395 -233.83173 0 49400 -233.83173 -233.83173 0.15421568 0.067789379 0.20516304 0.18969461 -233.83173 0 49500 -233.83173 -233.83173 -6.9708879e-05 -0.00077962181 0.0010676292 -0.00049713407 -233.83173 0 49600 -233.83173 -233.83173 -0.00038062062 -0.00013071454 -5.3275593e-05 -0.00095787173 -233.83173 0 49700 -233.83173 -233.83173 -1.360608e-06 -1.4252014e-06 -1.6171712e-06 -1.0394515e-06 -233.83173 0 49800 -233.83173 -233.83173 1.8618659e-08 -1.5118964e-07 8.7771273e-08 1.1927435e-07 -233.83173 0 49900 -233.83173 -233.83173 9.4979834e-09 1.7667675e-09 2.696572e-08 -2.3853717e-10 -233.83173 0 50000 -233.83173 -233.83173 5.8853956e-09 2.5914103e-08 3.9374428e-09 -1.2195359e-08 -233.83173 0 50100 -233.83173 -233.83173 8.3119829e-10 3.5875278e-10 -2.5264882e-08 2.7399724e-08 -233.83173 0 50200 -233.83173 -233.83173 1.7202527e-09 3.9110926e-09 -1.0418741e-09 2.2915394e-09 -233.83173 0 50206 -233.83173 -233.83173 -8.688765e-12 -1.1359721e-09 1.4576932e-09 -3.4778744e-10 -233.83173 0 Loop time of 15.3709 on 1 procs for 1140 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.831710824 -233.831734256 -233.831734256 Force two-norm initial, final = 0.101151 4.68017e-12 Force max component initial, final = 0.0628159 3.18094e-12 Final line search alpha, max atom move = 1 3.18094e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.788 | 13.788 | 13.788 | 0.0 | 89.70 Neigh | 0.034643 | 0.034643 | 0.034643 | 0.0 | 0.23 Comm | 0.36751 | 0.36751 | 0.36751 | 0.0 | 2.39 Output | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.00 Modify | 0.0022898 | 0.0022898 | 0.0022898 | 0.0 | 0.01 Other | | 1.178 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27912 ave 27912 max 27912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27912 Ave neighs/atom = 240.621 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 : 50206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50206 -233.83883 -233.83883 -7.1811574 29.459258 -24.093202 -26.909528 -233.83883 0 50300 -233.83886 -233.83886 -0.012195402 -0.033040552 -0.027097237 0.023551582 -233.83886 0 50400 -233.83886 -233.83886 0.028638359 0.090568531 -0.10306742 0.098413965 -233.83886 0 50500 -233.83886 -233.83886 4.7030342e-05 -0.00011716419 0.00014264383 0.00011561139 -233.83886 0 50600 -233.83886 -233.83886 6.4754545e-07 4.4548189e-05 -4.4762591e-05 2.1570384e-06 -233.83886 0 50700 -233.83886 -233.83886 1.2253184e-08 3.5563458e-08 1.2553919e-08 -1.1357826e-08 -233.83886 0 50800 -233.83886 -233.83886 1.4592555e-09 9.6577925e-10 1.9419126e-09 1.4700747e-09 -233.83886 0 50843 -233.83886 -233.83886 2.1182732e-09 1.1033082e-11 1.3404924e-09 5.0032942e-09 -233.83886 0 Loop time of 8.56127 on 1 procs for 637 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.838832252 -233.838855789 -233.838855789 Force two-norm initial, final = 0.10273 1.26108e-11 Force max component initial, final = 0.0642831 1.09178e-11 Final line search alpha, max atom move = 1 1.09178e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6498 | 7.6498 | 7.6498 | 0.0 | 89.35 Neigh | 0.089841 | 0.089841 | 0.089841 | 0.0 | 1.05 Comm | 0.25068 | 0.25068 | 0.25068 | 0.0 | 2.93 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0012825 | 0.0012825 | 0.0012825 | 0.0 | 0.01 Other | | 0.5695 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27912 ave 27912 max 27912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27912 Ave neighs/atom = 240.621 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50843 -233.84591 -233.84591 -7.1318359 30.091467 -24.740154 -26.746821 -233.84591 0 50900 -233.84594 -233.84594 -0.24308048 0.23022186 -0.18789126 -0.77157205 -233.84594 0 51000 -233.84594 -233.84594 -0.28321892 0.17501742 -0.47968373 -0.54499046 -233.84594 0 51100 -233.84594 -233.84594 -0.012748764 0.065597613 -0.0063796126 -0.097464292 -233.84594 0 51200 -233.84594 -233.84594 -0.00010576003 -0.0035981179 0.0020081175 0.0012727203 -233.84594 0 51300 -233.84594 -233.84594 -1.0298067e-05 2.4503355e-05 -3.6186985e-05 -1.9210572e-05 -233.84594 0 51400 -233.84594 -233.84594 -1.3300599e-08 -1.346721e-07 9.0412253e-08 4.3580446e-09 -233.84594 0 51500 -233.84594 -233.84594 -2.0717215e-09 9.8286191e-10 1.5807439e-08 -2.3005466e-08 -233.84594 0 51600 -233.84594 -233.84594 -4.1043237e-11 -4.0359565e-09 1.2070379e-09 2.7057889e-09 -233.84594 0 51699 -233.84594 -233.84594 2.2935748e-10 5.3326946e-10 -5.0399462e-10 6.5879761e-10 -233.84594 0 Loop time of 11.5696 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.845914759 -233.845938239 -233.845938239 Force two-norm initial, final = 0.104111 2.43951e-12 Force max component initial, final = 0.0656615 1.43756e-12 Final line search alpha, max atom move = 1 1.43756e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.405 | 10.405 | 10.405 | 0.0 | 89.93 Neigh | 0.11227 | 0.11227 | 0.11227 | 0.0 | 0.97 Comm | 0.19779 | 0.19779 | 0.19779 | 0.0 | 1.71 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0018258 | 0.0018258 | 0.0018258 | 0.0 | 0.02 Other | | 0.8527 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27912 ave 27912 max 27912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27912 Ave neighs/atom = 240.621 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51699 -233.85293 -233.85293 -6.1984603 33.040855 -25.366103 -26.270133 -233.85293 0 51700 -233.85294 -233.85294 6.2917252 8.5602261 0.66997664 9.6449728 -233.85294 0 51800 -233.85296 -233.85296 0.25722353 0.8246885 -0.84277108 0.78975315 -233.85296 0 51900 -233.85296 -233.85296 0.0030787187 0.048562998 0.14797371 -0.18730056 -233.85296 0 52000 -233.85296 -233.85296 0.10385425 0.043216345 0.17951018 0.088836228 -233.85296 0 52100 -233.85296 -233.85296 0.0074291483 0.012066256 0.0053968407 0.0048243482 -233.85296 0 52200 -233.85296 -233.85296 -1.3619353e-05 8.3404633e-05 -7.8625812e-05 -4.5636881e-05 -233.85296 0 52281 -233.85296 -233.85296 -6.1415273e-09 2.3982249e-07 -1.9710543e-07 -6.114164e-08 -233.85296 0 Loop time of 7.94291 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.85293357 -233.852956794 -233.852956794 Force two-norm initial, final = 0.108386 7.16208e-10 Force max component initial, final = 0.072096 5.23262e-10 Final line search alpha, max atom move = 1 5.23262e-10 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1332 | 7.1332 | 7.1332 | 0.0 | 89.81 Neigh | 0.11493 | 0.11493 | 0.11493 | 0.0 | 1.45 Comm | 0.26906 | 0.26906 | 0.26906 | 0.0 | 3.39 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 0.02 Other | | 0.4243 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27912 ave 27912 max 27912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27912 Ave neighs/atom = 240.621 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52281 -233.85986 -233.85986 -6.9628373 31.175853 -25.968488 -26.095877 -233.85986 0 52300 -233.85988 -233.85988 0.28307854 1.2056259 0.74773551 -1.1041257 -233.85988 0 52400 -233.85988 -233.85988 0.32046273 0.63668723 0.35232812 -0.027627167 -233.85988 0 52500 -233.85988 -233.85988 0.39052575 0.25332086 0.55701171 0.36124469 -233.85988 0 52600 -233.85988 -233.85988 0.14805817 0.35941182 0.25925298 -0.17449031 -233.85988 0 52700 -233.85988 -233.85988 -0.0077461268 -0.013487732 0.0082287706 -0.017979419 -233.85988 0 52735 -233.85988 -233.85988 -0.0091596271 -0.011399895 -0.010694414 -0.0053845721 -233.85988 0 Loop time of 6.21848 on 1 procs for 454 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 = -233.859860758 -233.859883623 -233.859883623 Force two-norm initial, final = 0.1062 3.64911e-05 Force max component initial, final = 0.0680255 2.48728e-05 Final line search alpha, max atom move = 1 2.48728e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5164 | 5.5164 | 5.5164 | 0.0 | 88.71 Neigh | 0.096024 | 0.096024 | 0.096024 | 0.0 | 1.54 Comm | 0.12734 | 0.12734 | 0.12734 | 0.0 | 2.05 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.01 Other | | 0.4776 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52735 -233.86666 -233.86666 -6.8324809 31.663095 -26.559081 -25.601457 -233.86666 0 52800 -233.86668 -233.86668 0.61914642 -0.49012659 1.1641871 1.1833788 -233.86668 0 52900 -233.86668 -233.86668 -0.40363 -0.18507173 -0.70765712 -0.31816115 -233.86668 0 53000 -233.86668 -233.86668 -0.095510691 0.076993714 0.16535541 -0.5288812 -233.86668 0 53100 -233.86668 -233.86668 0.23221264 0.32456529 0.21656747 0.15550516 -233.86668 0 53200 -233.86668 -233.86668 -0.023028705 -0.033616066 -0.010512065 -0.024957985 -233.86668 0 53300 -233.86668 -233.86668 0.000686954 -0.00052334351 0.00091241798 0.0016717875 -233.86668 0 53373 -233.86668 -233.86668 -4.5811411e-05 -2.8520557e-05 -0.00013804193 2.9128255e-05 -233.86668 0 Loop time of 8.64236 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.866658989 -233.866681283 -233.866681283 Force two-norm initial, final = 0.106971 3.95392e-07 Force max component initial, final = 0.0690875 3.01209e-07 Final line search alpha, max atom move = 1 3.01209e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6744 | 7.6744 | 7.6744 | 0.0 | 88.80 Neigh | 0.11605 | 0.11605 | 0.11605 | 0.0 | 1.34 Comm | 0.24721 | 0.24721 | 0.24721 | 0.0 | 2.86 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.01 Other | | 0.6032 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53373 -233.8733 -233.8733 -9.2425324 34.301189 -29.863721 -32.165065 -233.8733 0 53400 -233.87333 -233.87333 -0.2080633 -0.41410269 -0.36231832 0.1522311 -233.87333 0 53500 -233.87333 -233.87333 0.19459373 0.14944485 0.088989519 0.34534681 -233.87333 0 53600 -233.87333 -233.87333 0.29424584 0.28240593 0.022326458 0.57800514 -233.87333 0 53700 -233.87333 -233.87333 0.23636692 0.25652627 0.33049634 0.12207814 -233.87333 0 53800 -233.87333 -233.87333 0.0042478813 -0.0092205022 0.00083314058 0.021131005 -233.87333 0 53872 -233.87333 -233.87333 -0.00028728527 -0.0046618798 0.0022436014 0.0015564226 -233.87333 0 Loop time of 6.75433 on 1 procs for 499 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 = -233.873298799 -233.873328589 -233.873328589 Force two-norm initial, final = 0.122361 1.18949e-05 Force max component initial, final = 0.0748425 1.0171e-05 Final line search alpha, max atom move = 1 1.0171e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0144 | 6.0144 | 6.0144 | 0.0 | 89.04 Neigh | 0.11314 | 0.11314 | 0.11314 | 0.0 | 1.68 Comm | 0.15004 | 0.15004 | 0.15004 | 0.0 | 2.22 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.017305 | 0.017305 | 0.017305 | 0.0 | 0.26 Other | | 0.4593 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53872 -233.87978 -233.87978 -6.4885075 32.502603 -27.666588 -24.301537 -233.87978 0 53900 -233.8798 -233.8798 -1.1048776 0.087009114 -0.13957547 -3.2620666 -233.8798 0 54000 -233.8798 -233.8798 -0.16123636 -0.75841798 0.67688408 -0.40217518 -233.8798 0 54100 -233.8798 -233.8798 0.41603136 0.30729411 0.20417835 0.73662161 -233.8798 0 54200 -233.8798 -233.8798 -0.071463881 0.27578984 -0.17302514 -0.31715635 -233.8798 0 54300 -233.8798 -233.8798 0.00092949136 -0.0043999598 0.0059583571 0.0012300767 -233.8798 0 54400 -233.8798 -233.8798 9.4519021e-06 6.649441e-06 -3.9314683e-06 2.5637734e-05 -233.8798 0 54500 -233.8798 -233.8798 -4.2414285e-07 -1.2467685e-06 1.9117758e-06 -1.9374359e-06 -233.8798 0 54557 -233.8798 -233.8798 3.3390683e-08 5.6516482e-09 6.3450977e-08 3.1069423e-08 -233.8798 0 Loop time of 9.26026 on 1 procs for 685 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.879777382 -233.879798136 -233.879798136 Force two-norm initial, final = 0.107969 2.16089e-10 Force max component initial, final = 0.0709163 1.38445e-10 Final line search alpha, max atom move = 1 1.38445e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3205 | 8.3205 | 8.3205 | 0.0 | 89.85 Neigh | 0.053559 | 0.053559 | 0.053559 | 0.0 | 0.58 Comm | 0.15583 | 0.15583 | 0.15583 | 0.0 | 1.68 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.00 Modify | 0.037979 | 0.037979 | 0.037979 | 0.0 | 0.41 Other | | 0.6921 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54557 -233.88602 -233.88602 -6.2514415 32.853753 -28.169459 -23.438618 -233.88602 0 54600 -233.88604 -233.88604 1.5459628 2.0236931 1.2279139 1.3862814 -233.88604 0 54700 -233.88605 -233.88605 0.53823537 1.0805279 0.65303439 -0.1188562 -233.88605 0 54800 -233.88605 -233.88605 -0.10734937 -0.15900775 0.38948201 -0.55252239 -233.88605 0 54900 -233.88605 -233.88605 0.32782512 -0.143084 0.53999496 0.58656439 -233.88605 0 55000 -233.88605 -233.88605 0.012636993 0.026800296 0.0015029186 0.0096077649 -233.88605 0 55100 -233.88605 -233.88605 0.029958993 0.075814875 -0.043506462 0.057568565 -233.88605 0 55200 -233.88605 -233.88605 0.010685666 0.031985376 -0.00881523 0.0088868535 -233.88605 0 55300 -233.88605 -233.88605 0.0028858363 0.0050856354 0.00098825728 0.0025836162 -233.88605 0 55400 -233.88605 -233.88605 2.0236981e-05 2.2300795e-05 2.6146161e-05 1.2263988e-05 -233.88605 0 55485 -233.88605 -233.88605 4.9724636e-10 4.4231971e-09 -1.0733287e-09 -1.8581294e-09 -233.88605 0 Loop time of 12.7603 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.886020701 -233.886045587 -233.886045587 Force two-norm initial, final = 0.108131 3.03542e-11 Force max component initial, final = 0.0716814 9.64987e-12 Final line search alpha, max atom move = 1 9.64987e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.451 | 11.451 | 11.451 | 0.0 | 89.74 Neigh | 0.29319 | 0.29319 | 0.29319 | 0.0 | 2.30 Comm | 0.26423 | 0.26423 | 0.26423 | 0.0 | 2.07 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.022325 | 0.022325 | 0.022325 | 0.0 | 0.17 Other | | 0.7291 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55485 -233.89204 -233.89204 -6.0321233 33.171438 -28.686551 -22.581257 -233.89204 0 55500 -233.89206 -233.89206 2.5416567 7.0631986 2.7012708 -2.1394992 -233.89206 0 55600 -233.89206 -233.89206 -0.81620301 -1.0153723 -0.70552155 -0.72771518 -233.89206 0 55700 -233.89206 -233.89206 0.025252646 -0.22704551 0.36996767 -0.067164225 -233.89206 0 55800 -233.89206 -233.89206 0.23568396 0.23053838 0.19259742 0.28391606 -233.89206 0 55900 -233.89206 -233.89206 0.0051995629 0.0042741738 -0.0011558114 0.012480326 -233.89206 0 56000 -233.89206 -233.89206 0.0032031199 0.0009717304 0.0031057588 0.0055318705 -233.89206 0 56100 -233.89206 -233.89206 2.3077488e-06 1.7512655e-05 -6.3874867e-06 -4.2019216e-06 -233.89206 0 56200 -233.89206 -233.89206 2.0462892e-07 1.9999647e-07 2.1118269e-07 2.0270762e-07 -233.89206 0 56270 -233.89206 -233.89206 7.2454082e-08 7.2170256e-08 3.1875211e-08 1.1331678e-07 -233.89206 0 Loop time of 10.6349 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 = -233.892040673 -233.892059302 -233.892059302 Force two-norm initial, final = 0.108311 3.17784e-10 Force max component initial, final = 0.0723726 2.47235e-10 Final line search alpha, max atom move = 1 2.47235e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6341 | 9.6341 | 9.6341 | 0.0 | 90.59 Neigh | 0.094036 | 0.094036 | 0.094036 | 0.0 | 0.88 Comm | 0.29616 | 0.29616 | 0.29616 | 0.0 | 2.78 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0015526 | 0.0015526 | 0.0015526 | 0.0 | 0.01 Other | | 0.6087 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56270 -233.89776 -233.89776 -5.7281733 33.405827 -29.127563 -21.462784 -233.89776 0 56300 -233.89778 -233.89778 -0.62573689 0.2109044 -0.8056971 -1.282418 -233.89778 0 56400 -233.89778 -233.89778 0.35114971 0.57863719 0.3909404 0.08387155 -233.89778 0 56500 -233.89778 -233.89778 0.00037733295 0.12552428 -0.057934645 -0.066457634 -233.89778 0 56600 -233.89778 -233.89778 -0.037613176 -0.12057733 -0.00030871199 0.008046511 -233.89778 0 56700 -233.89778 -233.89778 0.0042518446 -0.00025579501 0.0096335231 0.0033778056 -233.89778 0 56800 -233.89778 -233.89778 5.6523715e-05 2.9552559e-05 7.4471214e-05 6.5547372e-05 -233.89778 0 56900 -233.89778 -233.89778 1.1641068e-07 -5.7377849e-07 3.5710213e-07 5.6590839e-07 -233.89778 0 57000 -233.89778 -233.89778 1.9013159e-08 9.9064548e-09 2.6638381e-08 2.0494642e-08 -233.89778 0 57100 -233.89778 -233.89778 -1.4949068e-08 -2.7628226e-08 -8.3122824e-09 -8.906694e-09 -233.89778 0 57163 -233.89778 -233.89778 -4.0923092e-10 1.8599592e-09 -6.7954765e-10 -2.4081043e-09 -233.89778 0 Loop time of 12.0826 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.897759894 -233.897777237 -233.897777237 Force two-norm initial, final = 0.108066 7.62154e-12 Force max component initial, final = 0.0728829 5.25393e-12 Final line search alpha, max atom move = 1 5.25393e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.939 | 10.939 | 10.939 | 0.0 | 90.53 Neigh | 0.18159 | 0.18159 | 0.18159 | 0.0 | 1.50 Comm | 0.3343 | 0.3343 | 0.3343 | 0.0 | 2.77 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.0017455 | 0.0017455 | 0.0017455 | 0.0 | 0.01 Other | | 0.626 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27809 ave 27809 max 27809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27809 Ave neighs/atom = 239.733 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57163 -233.90315 -233.90315 -5.3900349 33.58084 -29.536192 -20.214752 -233.90315 0 57200 -233.90316 -233.90316 1.3997073 -0.059789534 2.0790619 2.1798496 -233.90316 0 57300 -233.90316 -233.90316 -0.1388022 -0.1624239 -0.00028235928 -0.25370036 -233.90316 0 57400 -233.90316 -233.90316 0.20443736 0.25887006 -0.018460906 0.37290293 -233.90316 0 57500 -233.90316 -233.90316 -0.057628149 -0.00085350184 0.0038435714 -0.17587452 -233.90316 0 57600 -233.90316 -233.90316 0.0053016925 -0.00033608837 -0.0098746594 0.026115825 -233.90316 0 57700 -233.90316 -233.90316 9.7087728e-05 0.00017351754 1.9272676e-05 9.847297e-05 -233.90316 0 57793 -233.90316 -233.90316 -3.8436502e-07 -4.8640842e-07 -3.3355968e-07 -3.3312695e-07 -233.90316 0 Loop time of 8.53644 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.903148489 -233.903164451 -233.903164451 Force two-norm initial, final = 0.107637 2.52728e-09 Force max component initial, final = 0.0732638 1.06113e-09 Final line search alpha, max atom move = 1 1.06113e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4812 | 7.4812 | 7.4812 | 0.0 | 87.64 Neigh | 0.069946 | 0.069946 | 0.069946 | 0.0 | 0.82 Comm | 0.23471 | 0.23471 | 0.23471 | 0.0 | 2.75 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 0.01 Other | | 0.7491 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27777 ave 27777 max 27777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27777 Ave neighs/atom = 239.457 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 : 57793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57793 -233.90817 -233.90817 -5.0175222 33.694644 -29.911044 -18.836166 -233.90817 0 57800 -233.90818 -233.90818 1.4923289 3.538242 -0.052257173 0.991002 -233.90818 0 57900 -233.90819 -233.90819 0.12702107 -0.043758642 0.15443744 0.27038442 -233.90819 0 58000 -233.90819 -233.90819 0.10454367 0.11278756 0.080550545 0.12029289 -233.90819 0 58100 -233.90819 -233.90819 -0.095248461 -0.072410856 -0.13085391 -0.082480614 -233.90819 0 58200 -233.90819 -233.90819 -0.00059100985 -0.0027120695 -0.00085280648 0.0017918464 -233.90819 0 58300 -233.90819 -233.90819 -9.5671521e-05 -0.00032077607 0.0010599492 -0.0010261877 -233.90819 0 58400 -233.90819 -233.90819 -3.6914523e-06 -1.7389847e-05 -1.0990963e-05 1.7306454e-05 -233.90819 0 58500 -233.90819 -233.90819 -3.3052866e-07 2.1789555e-07 7.6648358e-07 -1.9759651e-06 -233.90819 0 58600 -233.90819 -233.90819 -6.857471e-09 -1.1816977e-08 -2.7613304e-09 -5.9941056e-09 -233.90819 0 58673 -233.90819 -233.90819 2.3491906e-09 3.679418e-09 2.3356935e-09 1.0324604e-09 -233.90819 0 Loop time of 11.8422 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 = -233.908171228 -233.908185742 -233.908185742 Force two-norm initial, final = 0.107035 1.11241e-11 Force max component initial, final = 0.0735111 8.02676e-12 Final line search alpha, max atom move = 1 8.02676e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.561 | 10.561 | 10.561 | 0.0 | 89.18 Neigh | 0.050003 | 0.050003 | 0.050003 | 0.0 | 0.42 Comm | 0.27176 | 0.27176 | 0.27176 | 0.0 | 2.29 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.022199 | 0.022199 | 0.022199 | 0.0 | 0.19 Other | | 0.937 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27761 ave 27761 max 27761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27761 Ave neighs/atom = 239.319 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 : 58673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58673 -233.91279 -233.91279 -4.6105849 33.745523 -30.250771 -17.326507 -233.91279 0 58700 -233.9128 -233.9128 0.23555902 0.93736357 0.18490082 -0.41558735 -233.9128 0 58800 -233.91281 -233.91281 -0.11166624 0.16376997 -0.62134715 0.12257844 -233.91281 0 58900 -233.91281 -233.91281 -0.12432893 -0.12744247 -0.049249377 -0.19629495 -233.91281 0 59000 -233.91281 -233.91281 0.043877551 0.021843541 0.032894016 0.076895096 -233.91281 0 59100 -233.91281 -233.91281 0.00013690948 0.00019810469 8.1963843e-05 0.00013065992 -233.91281 0 59200 -233.91281 -233.91281 -2.4407247e-09 -2.3294472e-09 -3.7455269e-09 -1.2471998e-09 -233.91281 0 59300 -233.91281 -233.91281 4.2489641e-09 4.8016089e-09 1.9877657e-09 5.9575175e-09 -233.91281 0 59386 -233.91281 -233.91281 -2.0909094e-09 -3.2043835e-09 -1.6002675e-09 -1.4680773e-09 -233.91281 0 Loop time of 9.59346 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 = -233.912792764 -233.91280579 -233.91280579 Force two-norm initial, final = 0.106276 9.48595e-12 Force max component initial, final = 0.0736213 6.99038e-12 Final line search alpha, max atom move = 1 6.99038e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5151 | 8.5151 | 8.5151 | 0.0 | 88.76 Neigh | 0.068555 | 0.068555 | 0.068555 | 0.0 | 0.71 Comm | 0.23836 | 0.23836 | 0.23836 | 0.0 | 2.48 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0014226 | 0.0014226 | 0.0014226 | 0.0 | 0.01 Other | | 0.7697 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27761 ave 27761 max 27761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27761 Ave neighs/atom = 239.319 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 : 59386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59386 -233.91698 -233.91698 -4.1693217 33.731896 -30.554083 -15.685778 -233.91698 0 59400 -233.91699 -233.91699 0.25273232 1.6792101 0.696843 -1.6178561 -233.91699 0 59500 -233.91699 -233.91699 -0.14684403 0.1578377 -0.25576833 -0.34260145 -233.91699 0 59600 -233.91699 -233.91699 -0.24568977 -0.37443057 -0.28886576 -0.073772993 -233.91699 0 59700 -233.91699 -233.91699 0.11184824 0.10299011 -0.0085084635 0.24106308 -233.91699 0 59800 -233.91699 -233.91699 -0.0042406666 -0.014367071 -0.003658525 0.0053035964 -233.91699 0 59900 -233.91699 -233.91699 -6.616807e-05 -0.00025022621 -0.00012083959 0.00017256158 -233.91699 0 60000 -233.91699 -233.91699 -2.5937918e-05 -3.9910686e-05 -6.4727545e-06 -3.1430315e-05 -233.91699 0 60100 -233.91699 -233.91699 2.0918404e-06 5.4478684e-06 5.249523e-06 -4.4218702e-06 -233.91699 0 60200 -233.91699 -233.91699 5.2304367e-09 2.2726729e-08 -1.1295441e-08 4.2600226e-09 -233.91699 0 60300 -233.91699 -233.91699 2.6847648e-09 6.9827736e-09 1.1048906e-08 -9.9773856e-09 -233.91699 0 60372 -233.91699 -233.91699 1.6770142e-09 3.5242246e-10 1.2233329e-09 3.4552871e-09 -233.91699 0 Loop time of 13.2916 on 1 procs for 986 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 = -233.91697779 -233.916989323 -233.916989323 Force two-norm initial, final = 0.105379 8.97716e-12 Force max component initial, final = 0.0735908 7.53825e-12 Final line search alpha, max atom move = 1 7.53825e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.92 | 11.92 | 11.92 | 0.0 | 89.68 Neigh | 0.088553 | 0.088553 | 0.088553 | 0.0 | 0.67 Comm | 0.31433 | 0.31433 | 0.31433 | 0.0 | 2.36 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.0019817 | 0.0019817 | 0.0019817 | 0.0 | 0.01 Other | | 0.9664 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27761 ave 27761 max 27761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27761 Ave neighs/atom = 239.319 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 : 60372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60372 -233.92069 -233.92069 -3.6939874 33.65234 -30.819763 -13.914539 -233.92069 0 60400 -233.9207 -233.9207 0.41728347 -0.73149377 2.1700336 -0.18668947 -233.9207 0 60500 -233.9207 -233.9207 0.36858014 1.1274363 -0.43530029 0.41360444 -233.9207 0 60600 -233.9207 -233.9207 0.10026248 0.12434398 0.1000008 0.076442658 -233.9207 0 60700 -233.9207 -233.9207 -0.0080114515 -0.057239132 0.029879672 0.0033251054 -233.9207 0 60800 -233.9207 -233.9207 -0.00018656095 -0.0015344701 0.0015980605 -0.00062327329 -233.9207 0 60900 -233.9207 -233.9207 -7.2752539e-08 -6.3388516e-07 9.0236901e-07 -4.8674146e-07 -233.9207 0 61000 -233.9207 -233.9207 7.656883e-09 1.0214398e-08 2.2847996e-08 -1.0091745e-08 -233.9207 0 61030 -233.9207 -233.9207 7.218742e-10 1.8887834e-09 6.2953781e-10 -3.5269859e-10 -233.9207 0 Loop time of 8.87125 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.920691219 -233.920701294 -233.920701294 Force two-norm initial, final = 0.104366 4.62559e-12 Force max component initial, final = 0.0734165 4.12031e-12 Final line search alpha, max atom move = 1 4.12031e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0615 | 8.0615 | 8.0615 | 0.0 | 90.87 Neigh | 0.040065 | 0.040065 | 0.040065 | 0.0 | 0.45 Comm | 0.2478 | 0.2478 | 0.2478 | 0.0 | 2.79 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0013041 | 0.0013041 | 0.0013041 | 0.0 | 0.01 Other | | 0.5204 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27790 ave 27790 max 27790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27790 Ave neighs/atom = 239.569 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61030 -233.9239 -233.9239 -3.1850044 33.505617 -31.046685 -12.013946 -233.9239 0 61100 -233.92391 -233.92391 -0.42551169 -1.0628638 0.43255548 -0.64622677 -233.92391 0 61200 -233.92391 -233.92391 -0.059023678 0.020889917 -0.17259143 -0.025369524 -233.92391 0 61300 -233.92391 -233.92391 -0.0073902171 -0.014761421 -0.0016221095 -0.0057871211 -233.92391 0 61400 -233.92391 -233.92391 -0.0016408299 -0.0010120606 -0.0023023476 -0.0016080815 -233.92391 0 61500 -233.92391 -233.92391 -5.0053102e-09 -6.7944929e-08 6.1519419e-08 -8.5904207e-09 -233.92391 0 61554 -233.92391 -233.92391 4.6783672e-08 5.3075733e-08 7.3956493e-08 1.3318791e-08 -233.92391 0 Loop time of 7.06873 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.923898368 -233.92390706 -233.92390706 Force two-norm initial, final = 0.103264 2.02364e-10 Force max component initial, final = 0.0730958 1.61351e-10 Final line search alpha, max atom move = 1 1.61351e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4439 | 6.4439 | 6.4439 | 0.0 | 91.16 Neigh | 0.046308 | 0.046308 | 0.046308 | 0.0 | 0.66 Comm | 0.20806 | 0.20806 | 0.20806 | 0.0 | 2.94 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.01 Other | | 0.3693 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27790 ave 27790 max 27790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27790 Ave neighs/atom = 239.569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61554 -233.92657 -233.92657 -2.6429706 33.290693 -31.233822 -9.9857828 -233.92657 0 61600 -233.92657 -233.92657 -0.51692248 -0.81868441 0.049592155 -0.7816752 -233.92657 0 61700 -233.92657 -233.92657 -0.079352584 -0.45643575 0.10532715 0.11305086 -233.92657 0 61800 -233.92657 -233.92657 0.036264848 0.084769837 0.034186605 -0.010161899 -233.92657 0 61900 -233.92657 -233.92657 -0.15422828 -0.10884993 -0.20502076 -0.14881414 -233.92657 0 62000 -233.92657 -233.92657 -0.00099405788 -0.0013440418 -0.00075473281 -0.00088339903 -233.92657 0 62100 -233.92657 -233.92657 -3.1351677e-06 -3.6467961e-06 -3.2469262e-06 -2.5117808e-06 -233.92657 0 62200 -233.92657 -233.92657 -2.2545119e-08 -6.1888217e-08 -7.1683203e-08 6.5936062e-08 -233.92657 0 62279 -233.92657 -233.92657 1.8400951e-10 1.9699704e-09 -2.7821787e-10 -1.139724e-09 -233.92657 0 Loop time of 9.79862 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 = -233.926565159 -233.926572585 -233.926572585 Force two-norm initial, final = 0.102105 1.45299e-11 Force max component initial, final = 0.0726263 4.29736e-12 Final line search alpha, max atom move = 1 4.29736e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.853 | 8.853 | 8.853 | 0.0 | 90.35 Neigh | 0.046348 | 0.046348 | 0.046348 | 0.0 | 0.47 Comm | 0.25599 | 0.25599 | 0.25599 | 0.0 | 2.61 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 0.02 Other | | 0.6415 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27790 ave 27790 max 27790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27790 Ave neighs/atom = 239.569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62279 -233.92867 -233.92867 -7.2670045 30.345387 -33.227216 -18.919185 -233.92867 0 62300 -233.92868 -233.92868 -0.81333141 -1.372024 0.31101864 -1.3789889 -233.92868 0 62400 -233.92868 -233.92868 -0.56163538 -0.78716963 0.0027712182 -0.90050773 -233.92868 0 62500 -233.92868 -233.92868 -0.27323547 -0.46437695 -0.19361595 -0.1617135 -233.92868 0 62600 -233.92868 -233.92868 -0.38543128 -0.36505609 -0.14074489 -0.65049286 -233.92868 0 62700 -233.92868 -233.92868 0.0067033187 0.0074406078 -0.0038550558 0.016524404 -233.92868 0 62800 -233.92868 -233.92868 0.0069801762 0.0045556979 0.0064952779 0.0098895529 -233.92868 0 62900 -233.92868 -233.92868 0.000430276 -0.00044972693 0.00044621861 0.0012943363 -233.92868 0 63000 -233.92868 -233.92868 2.1462063e-05 -0.00012345492 0.00025336929 -6.5528175e-05 -233.92868 0 63100 -233.92868 -233.92868 4.173561e-07 1.6788118e-07 7.1898445e-07 3.6520267e-07 -233.92868 0 63200 -233.92868 -233.92868 2.6201838e-08 2.8481378e-08 2.5025428e-08 2.5098708e-08 -233.92868 0 63263 -233.92868 -233.92868 1.0668211e-08 1.4866321e-08 3.2254039e-09 1.3912907e-08 -233.92868 0 Loop time of 13.2422 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.928673192 -233.928684139 -233.928684139 Force two-norm initial, final = 0.10665 4.67768e-11 Force max component initial, final = 0.0724874 3.24294e-11 Final line search alpha, max atom move = 1 3.24294e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.109 | 12.109 | 12.109 | 0.0 | 91.44 Neigh | 0.048092 | 0.048092 | 0.048092 | 0.0 | 0.36 Comm | 0.3258 | 0.3258 | 0.3258 | 0.0 | 2.46 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.018295 | 0.018295 | 0.018295 | 0.0 | 0.14 Other | | 0.7408 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27766 ave 27766 max 27766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27766 Ave neighs/atom = 239.362 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 : 63263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63263 -233.9302 -233.9302 -1.512088 32.67988 -31.53303 -5.6831142 -233.9302 0 63300 -233.9302 -233.9302 0.085716086 0.19977109 -0.078813156 0.13619033 -233.9302 0 63400 -233.9302 -233.9302 -0.00041477356 -0.0051429855 0.0015341577 0.0023645071 -233.9302 0 63500 -233.9302 -233.9302 -2.8037604e-05 -0.00010853968 -4.5057086e-05 6.9483949e-05 -233.9302 0 63567 -233.9302 -233.9302 0.00058831625 0.0008075178 0.0004671853 0.00049024567 -233.9302 0 Loop time of 4.0771 on 1 procs for 304 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.930195365 -233.930200846 -233.930200846 Force two-norm initial, final = 0.0999132 2.30225e-06 Force max component initial, final = 0.0712922 1.76151e-06 Final line search alpha, max atom move = 1 1.76151e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.701 | 3.701 | 3.701 | 0.0 | 90.77 Neigh | 0.02408 | 0.02408 | 0.02408 | 0.0 | 0.59 Comm | 0.13026 | 0.13026 | 0.13026 | 0.0 | 3.19 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.01 Other | | 0.2211 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27766 ave 27766 max 27766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27766 Ave neighs/atom = 239.362 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63567 -233.93108 -233.93108 -0.8756059 32.257715 -31.596035 -3.2884977 -233.93108 0 63600 -233.93108 -233.93108 0.10467091 0.14879305 0.10749949 0.05772018 -233.93108 0 63700 -233.93108 -233.93108 0.074035725 0.082330886 0.13905562 0.00072066863 -233.93108 0 63800 -233.93108 -233.93108 -0.0023579726 -0.015125789 -0.0070760655 0.015127937 -233.93108 0 63900 -233.93108 -233.93108 -0.0018936766 0.0024403722 -0.0026118702 -0.0055095318 -233.93108 0 64000 -233.93108 -233.93108 0.00010706981 9.9627399e-05 0.00010538794 0.00011619409 -233.93108 0 64100 -233.93108 -233.93108 3.3146077e-09 -2.4138514e-07 1.4536274e-07 1.0596623e-07 -233.93108 0 64200 -233.93108 -233.93108 5.4322733e-10 1.3615655e-09 9.0636884e-10 -6.3825232e-10 -233.93108 0 64211 -233.93108 -233.93108 3.2381408e-10 3.4981075e-10 -6.7594615e-10 1.2975776e-09 -233.93108 0 Loop time of 8.61347 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.931075755 -233.931080609 -233.931080609 Force two-norm initial, final = 0.0988082 3.86931e-12 Force max component initial, final = 0.070371 2.8307e-12 Final line search alpha, max atom move = 1 2.8307e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8053 | 7.8053 | 7.8053 | 0.0 | 90.62 Neigh | 0.0017638 | 0.0017638 | 0.0017638 | 0.0 | 0.02 Comm | 0.19722 | 0.19722 | 0.19722 | 0.0 | 2.29 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.001256 | 0.001256 | 0.001256 | 0.0 | 0.01 Other | | 0.6076 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27766 ave 27766 max 27766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27766 Ave neighs/atom = 239.362 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 : 64211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64211 -233.93129 -233.93129 -0.21147907 31.76405 -31.617386 -0.78110079 -233.93129 0 64300 -233.93129 -233.93129 0.037951696 0.032760227 0.14976724 -0.068672385 -233.93129 0 64400 -233.93129 -233.93129 0.0010341737 0.0016586484 0.021887388 -0.020443515 -233.93129 0 64500 -233.93129 -233.93129 -0.0014960526 0.0046420002 -0.0022262822 -0.0069038758 -233.93129 0 64600 -233.93129 -233.93129 2.1474952e-05 2.0398645e-05 2.0133716e-05 2.3892496e-05 -233.93129 0 64700 -233.93129 -233.93129 7.6302656e-09 7.2874321e-09 2.4904614e-09 1.3112903e-08 -233.93129 0 64784 -233.93129 -233.93129 -9.0709686e-09 -3.9107699e-09 -1.1003801e-08 -1.2298335e-08 -233.93129 0 Loop time of 7.68657 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.931289335 -233.931293878 -233.931293878 Force two-norm initial, final = 0.0978161 3.73959e-11 Force max component initial, final = 0.0692939 2.68291e-11 Final line search alpha, max atom move = 1 2.68291e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8653 | 6.8653 | 6.8653 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14891 | 0.14891 | 0.14891 | 0.0 | 1.94 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.01 Other | | 0.671 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27764 ave 27764 max 27764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27764 Ave neighs/atom = 239.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64784 -233.93095 -233.93095 0.35037288 -31.814075 31.569788 1.2954061 -233.93095 0 64800 -233.93095 -233.93095 -0.10905824 -0.11657466 -0.10514864 -0.10545143 -233.93095 0 64900 -233.93095 -233.93095 0.011518379 0.017754351 0.0057804599 0.011020326 -233.93095 0 65000 -233.93095 -233.93095 -0.00022815124 -0.00014051808 3.1783751e-05 -0.00057571939 -233.93095 0 65100 -233.93095 -233.93095 -4.6505701e-06 -8.0599433e-05 3.6952139e-05 2.9695584e-05 -233.93095 0 65200 -233.93095 -233.93095 -1.9741566e-06 -2.7040945e-06 -1.1884426e-06 -2.0299328e-06 -233.93095 0 65280 -233.93095 -233.93095 1.0682132e-09 1.5159166e-09 -3.6626003e-09 5.3513234e-09 -233.93095 0 Loop time of 6.66873 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 = -233.930948132 -233.930952692 -233.930952692 Force two-norm initial, final = 0.0978473 2.40757e-11 Force max component initial, final = 0.069403 1.1674e-11 Final line search alpha, max atom move = 1 1.1674e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0742 | 6.0742 | 6.0742 | 0.0 | 91.08 Neigh | 0.022237 | 0.022237 | 0.022237 | 0.0 | 0.33 Comm | 0.1284 | 0.1284 | 0.1284 | 0.0 | 1.93 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.021406 | 0.021406 | 0.021406 | 0.0 | 0.32 Other | | 0.4224 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27764 ave 27764 max 27764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27764 Ave neighs/atom = 239.345 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 : 65280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65280 -233.92995 -233.92995 4.4488095 -29.61487 31.863298 11.098 -233.92995 0 65300 -233.92996 -233.92996 0.51174084 1.7412367 0.10856739 -0.3145816 -233.92996 0 65400 -233.92996 -233.92996 0.22840955 0.24878294 0.13520004 0.30124566 -233.92996 0 65500 -233.92996 -233.92996 0.21952291 0.32350608 0.027561051 0.30750158 -233.92996 0 65600 -233.92996 -233.92996 0.11236178 0.11630126 0.018847499 0.20193658 -233.92996 0 65700 -233.92996 -233.92996 0.054064989 0.12102812 -0.020885868 0.062052719 -233.92996 0 65800 -233.92996 -233.92996 0.003644524 0.0015331573 0.0072812535 0.0021191613 -233.92996 0 65900 -233.92996 -233.92996 0.00011326224 0.00046541275 -0.00016983286 4.4206829e-05 -233.92996 0 66000 -233.92996 -233.92996 -1.553462e-08 1.5387349e-07 2.7402455e-07 -4.745019e-07 -233.92996 0 66093 -233.92996 -233.92996 2.7915556e-10 4.0168668e-10 1.5818658e-09 -1.1460858e-09 -233.92996 0 Loop time of 10.9406 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.929952953 -233.929959851 -233.929959851 Force two-norm initial, final = 0.098009 7.82138e-12 Force max component initial, final = 0.0695104 3.45072e-12 Final line search alpha, max atom move = 1 3.45072e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9655 | 9.9655 | 9.9655 | 0.0 | 91.09 Neigh | 0.022165 | 0.022165 | 0.022165 | 0.0 | 0.20 Comm | 0.35754 | 0.35754 | 0.35754 | 0.0 | 3.27 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.0016205 | 0.0016205 | 0.0016205 | 0.0 | 0.01 Other | | 0.5935 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27753 ave 27753 max 27753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27753 Ave neighs/atom = 239.25 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 : 66093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66093 -233.92835 -233.92835 1.6029055 -32.728412 31.481248 6.0558802 -233.92835 0 66100 -233.92835 -233.92835 -0.25653188 -0.31369056 0.00076062355 -0.4566657 -233.92835 0 66200 -233.92835 -233.92835 -0.040154374 -0.063359724 -0.0066147035 -0.050488695 -233.92835 0 66208 -233.92835 -233.92835 -0.04539178 -0.036260289 -0.0430035 -0.056911551 -233.92835 0 Loop time of 1.55743 on 1 procs for 115 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.928346934 -233.928352525 -233.928352525 Force two-norm initial, final = 0.100023 0.000184846 Force max component initial, final = 0.0713984 0.000124155 Final line search alpha, max atom move = 1 0.000124155 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4781 | 1.4781 | 1.4781 | 0.0 | 94.91 Neigh | 0.0018518 | 0.0018518 | 0.0018518 | 0.0 | 0.12 Comm | 0.059533 | 0.059533 | 0.059533 | 0.0 | 3.82 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Other | | 0.01765 | | | 1.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27753 ave 27753 max 27753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27753 Ave neighs/atom = 239.25 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 : 66208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66208 -233.92614 -233.92614 2.1592843 -33.118683 31.340871 8.2556648 -233.92614 0 66300 -233.92615 -233.92615 -0.15537384 -0.10083742 -0.19999692 -0.16528719 -233.92615 0 66400 -233.92615 -233.92615 0.0028572393 0.0026658309 0.0020138673 0.0038920198 -233.92615 0 66500 -233.92615 -233.92615 -0.0013072846 -0.0022980133 -0.0019459279 0.00032208758 -233.92615 0 66600 -233.92615 -233.92615 -2.1967029e-07 -1.479046e-06 1.0857243e-06 -2.6568922e-07 -233.92615 0 66628 -233.92615 -233.92615 -1.6898438e-08 -3.024574e-07 2.7770022e-07 -2.5938143e-08 -233.92615 0 Loop time of 5.65786 on 1 procs for 420 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.92613979 -233.926146333 -233.926146333 Force two-norm initial, final = 0.101211 1.98949e-09 Force max component initial, final = 0.0722501 6.59869e-10 Final line search alpha, max atom move = 0.5 3.29934e-10 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2561 | 5.2561 | 5.2561 | 0.0 | 92.90 Neigh | 0.024147 | 0.024147 | 0.024147 | 0.0 | 0.43 Comm | 0.084006 | 0.084006 | 0.084006 | 0.0 | 1.48 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.02 Other | | 0.2927 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27754 ave 27754 max 27754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27754 Ave neighs/atom = 239.259 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 : 66628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66628 -233.92337 -233.92337 2.7753153 -33.366631 31.2446 10.447977 -233.92337 0 66700 -233.92337 -233.92337 -0.01430119 -0.00030289504 -0.07447129 0.031870616 -233.92337 0 66800 -233.92337 -233.92337 0.15454593 0.056959463 0.15975377 0.24692455 -233.92337 0 66900 -233.92337 -233.92337 -0.0021592386 -0.014726585 0.014571587 -0.0063227185 -233.92337 0 66967 -233.92337 -233.92337 -0.0016347293 -0.0081770453 0.0090029568 -0.0057300995 -233.92337 0 Loop time of 4.56555 on 1 procs for 339 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.923365971 -233.923373641 -233.923373641 Force two-norm initial, final = 0.10247 3.04349e-05 Force max component initial, final = 0.0727913 1.96396e-05 Final line search alpha, max atom move = 1 1.96396e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9029 | 3.9029 | 3.9029 | 0.0 | 85.48 Neigh | 0.024041 | 0.024041 | 0.024041 | 0.0 | 0.53 Comm | 0.17745 | 0.17745 | 0.17745 | 0.0 | 3.89 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.02 Other | | 0.4604 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27770 ave 27770 max 27770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27770 Ave neighs/atom = 239.397 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 : 66967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66967 -233.92006 -233.92006 3.3121823 -33.589065 31.07251 12.453101 -233.92006 0 67000 -233.92007 -233.92007 -0.10604856 -0.046978993 -0.10056331 -0.17060338 -233.92007 0 67100 -233.92007 -233.92007 -0.050656673 -0.072621895 -0.067509167 -0.011838958 -233.92007 0 67200 -233.92007 -233.92007 0.0025075776 -0.030018884 0.020157867 0.01738375 -233.92007 0 67300 -233.92007 -233.92007 0.020647192 0.024583258 0.035204668 0.0021536497 -233.92007 0 67400 -233.92007 -233.92007 0.00068091786 0.0024975998 0.0017355151 -0.0021903613 -233.92007 0 67500 -233.92007 -233.92007 9.8732088e-07 9.9942439e-07 7.2751749e-07 1.2350208e-06 -233.92007 0 67511 -233.92007 -233.92007 -7.831189e-06 -4.6354248e-06 -1.1593253e-05 -7.2648894e-06 -233.92007 0 Loop time of 7.32559 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.920058849 -233.920067815 -233.920067815 Force two-norm initial, final = 0.10369 3.1559e-08 Force max component initial, final = 0.0732771 2.52904e-08 Final line search alpha, max atom move = 1 2.52904e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.693 | 6.693 | 6.693 | 0.0 | 91.37 Neigh | 0.046449 | 0.046449 | 0.046449 | 0.0 | 0.63 Comm | 0.16394 | 0.16394 | 0.16394 | 0.0 | 2.24 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.01 Other | | 0.4208 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27769 ave 27769 max 27769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27769 Ave neighs/atom = 239.388 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 : 67511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67511 -233.91625 -233.91625 3.8193468 -33.726238 30.841752 14.342527 -233.91625 0 67600 -233.91626 -233.91626 0.0044520606 0.012629734 -0.0058049094 0.0065313568 -233.91626 0 67700 -233.91626 -233.91626 -0.018697324 -0.049546723 0.040543486 -0.047088735 -233.91626 0 67800 -233.91626 -233.91626 0.00051840193 0.001188825 0.00015650506 0.00020987571 -233.91626 0 67900 -233.91626 -233.91626 2.4368598e-07 2.711579e-05 2.6519467e-05 -5.2904199e-05 -233.91626 0 68000 -233.91626 -233.91626 9.0909336e-09 -3.0155547e-09 1.8407924e-08 1.1880432e-08 -233.91626 0 68024 -233.91626 -233.91626 3.365979e-09 2.9084614e-09 3.1094344e-09 4.0800412e-09 -233.91626 0 Loop time of 6.93358 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.916252609 -233.916262985 -233.916262985 Force two-norm initial, final = 0.1048 1.76784e-11 Force max component initial, final = 0.0735769 8.90091e-12 Final line search alpha, max atom move = 1 8.90091e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3698 | 6.3698 | 6.3698 | 0.0 | 91.87 Neigh | 0.0036349 | 0.0036349 | 0.0036349 | 0.0 | 0.05 Comm | 0.10922 | 0.10922 | 0.10922 | 0.0 | 1.58 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.02 Other | | 0.4497 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27753 ave 27753 max 27753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27753 Ave neighs/atom = 239.25 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 : 68024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68024 -233.91198 -233.91198 4.2912862 -33.803558 30.580281 16.097136 -233.91198 0 68100 -233.91199 -233.91199 -0.44543437 -0.3279122 -0.67443696 -0.33395396 -233.91199 0 68200 -233.91199 -233.91199 -0.22266944 -0.44920204 -0.36278737 0.14398107 -233.91199 0 68300 -233.91199 -233.91199 -0.026930986 0.046334293 -0.049484547 -0.077642703 -233.91199 0 68400 -233.91199 -233.91199 0.027406347 0.0018694165 -0.018497584 0.098847208 -233.91199 0 68500 -233.91199 -233.91199 0.00020414393 0.00029004054 0.0004962579 -0.00017386666 -233.91199 0 68600 -233.91199 -233.91199 1.2062924e-06 3.040076e-06 -3.9584032e-07 9.746414e-07 -233.91199 0 68700 -233.91199 -233.91199 -5.3579004e-10 -9.7893022e-10 1.1376875e-09 -1.7661274e-09 -233.91199 0 68800 -233.91199 -233.91199 -1.6296945e-09 1.9908051e-10 -2.355154e-09 -2.7330099e-09 -233.91199 0 68884 -233.91199 -233.91199 2.5093916e-09 3.7085488e-09 2.6985423e-09 1.1210838e-09 -233.91199 0 Loop time of 11.4861 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 = -233.911981995 -233.911993846 -233.911993846 Force two-norm initial, final = 0.105834 1.04012e-11 Force max component initial, final = 0.0737462 8.09118e-12 Final line search alpha, max atom move = 1 8.09118e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.407 | 10.407 | 10.407 | 0.0 | 90.61 Neigh | 0.0036521 | 0.0036521 | 0.0036521 | 0.0 | 0.03 Comm | 0.14794 | 0.14794 | 0.14794 | 0.0 | 1.29 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.022168 | 0.022168 | 0.022168 | 0.0 | 0.19 Other | | 0.9049 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27753 ave 27753 max 27753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27753 Ave neighs/atom = 239.25 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 : 68884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68884 -233.90728 -233.90728 4.7291527 -33.814101 30.280208 17.721351 -233.90728 0 68900 -233.90729 -233.90729 0.52926988 0.46120885 0.44675385 0.67984695 -233.90729 0 69000 -233.9073 -233.9073 -0.12029127 -0.013519072 -0.41438584 0.067031109 -233.9073 0 69100 -233.9073 -233.9073 0.036013687 0.083992469 0.0034689278 0.020579664 -233.9073 0 69200 -233.9073 -233.9073 0.061536999 0.090699963 0.063884405 0.030026627 -233.9073 0 69300 -233.9073 -233.9073 -8.6671272e-05 -0.00034241486 8.2680699e-06 7.4132973e-05 -233.9073 0 69400 -233.9073 -233.9073 -2.9927327e-07 -4.569514e-06 -2.9942145e-06 6.6659087e-06 -233.9073 0 69500 -233.9073 -233.9073 9.8092284e-09 -8.0496688e-09 2.9439766e-08 8.0375877e-09 -233.9073 0 69595 -233.9073 -233.9073 1.6611117e-09 2.4682408e-09 1.3810147e-09 1.1340797e-09 -233.9073 0 Loop time of 9.64206 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.907282112 -233.907295463 -233.907295463 Force two-norm initial, final = 0.106745 7.1556e-12 Force max component initial, final = 0.0737699 5.38518e-12 Final line search alpha, max atom move = 1 5.38518e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7328 | 8.7328 | 8.7328 | 0.0 | 90.57 Neigh | 0.049946 | 0.049946 | 0.049946 | 0.0 | 0.52 Comm | 0.2348 | 0.2348 | 0.2348 | 0.0 | 2.44 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.001446 | 0.001446 | 0.001446 | 0.0 | 0.01 Other | | 0.6229 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27753 ave 27753 max 27753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27753 Ave neighs/atom = 239.25 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 : 69595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69595 -233.90219 -233.90219 5.1326652 -33.759263 29.942759 19.2145 -233.90219 0 69600 -233.9022 -233.9022 -0.57996616 4.0409726 3.683515 -9.4643861 -233.9022 0 69700 -233.9022 -233.9022 -0.1048756 -0.14782785 -0.047522286 -0.11927666 -233.9022 0 69800 -233.9022 -233.9022 -0.0055437756 0.011929432 -0.02092236 -0.0076383989 -233.9022 0 69900 -233.9022 -233.9022 -0.0017677327 -0.0031603387 -0.001096842 -0.0010460175 -233.9022 0 69939 -233.9022 -233.9022 0.0010122169 -6.8739564e-05 0.0019523954 0.001152995 -233.9022 0 Loop time of 4.69222 on 1 procs for 344 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.902188251 -233.902203092 -233.902203092 Force two-norm initial, final = 0.10751 4.99914e-06 Force max component initial, final = 0.0736511 4.2593e-06 Final line search alpha, max atom move = 1 4.2593e-06 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1549 | 4.1549 | 4.1549 | 0.0 | 88.55 Neigh | 0.068616 | 0.068616 | 0.068616 | 0.0 | 1.46 Comm | 0.055642 | 0.055642 | 0.055642 | 0.0 | 1.19 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.02 Other | | 0.4122 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27753 ave 27753 max 27753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27753 Ave neighs/atom = 239.25 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 : 69939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69939 -233.89674 -233.89674 5.5027096 -33.64069 29.571188 20.577631 -233.89674 0 70000 -233.89675 -233.89675 0.020689993 0.37336572 -0.26673055 -0.044565196 -233.89675 0 70100 -233.89675 -233.89675 0.0058004843 -0.050189677 0.039545108 0.028046022 -233.89675 0 70200 -233.89675 -233.89675 0.0012218075 0.0083006003 0.0041397955 -0.0087749734 -233.89675 0 70300 -233.89675 -233.89675 2.8771918e-05 -0.00010821527 -1.6894106e-05 0.00021142513 -233.89675 0 70400 -233.89675 -233.89675 6.5792061e-07 8.3100269e-07 5.0245739e-07 6.4030175e-07 -233.89675 0 70500 -233.89675 -233.89675 1.8760315e-09 -4.2152286e-09 -2.9966348e-09 1.2839958e-08 -233.89675 0 Loop time of 7.58428 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.896735712 -233.896751998 -233.896751998 Force two-norm initial, final = 0.108115 3.16217e-11 Force max component initial, final = 0.0733933 2.80124e-11 Final line search alpha, max atom move = 1 2.80124e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7745 | 6.7745 | 6.7745 | 0.0 | 89.32 Neigh | 0.027547 | 0.027547 | 0.027547 | 0.0 | 0.36 Comm | 0.23844 | 0.23844 | 0.23844 | 0.0 | 3.14 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.01 Other | | 0.5425 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27768 ave 27768 max 27768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27768 Ave neighs/atom = 239.379 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70500 -233.89097 -233.89097 9.2702278 -30.78062 29.465729 29.125575 -233.89097 0 70600 -233.89099 -233.89099 -0.16477307 -0.30148909 0.35928057 -0.55211071 -233.89099 0 70700 -233.89099 -233.89099 0.028687263 0.037713572 -0.051137021 0.099485239 -233.89099 0 70800 -233.89099 -233.89099 -0.099412097 -0.012280729 0.019668072 -0.30562364 -233.89099 0 70900 -233.89099 -233.89099 -0.0027718531 -0.0051898055 -0.0015607758 -0.0015649779 -233.89099 0 71000 -233.89099 -233.89099 -7.9051186e-05 -6.5366478e-05 -0.00010661468 -6.5172396e-05 -233.89099 0 71100 -233.89099 -233.89099 -9.5853438e-09 5.3789235e-09 -2.1287415e-08 -1.284754e-08 -233.89099 0 71200 -233.89099 -233.89099 -1.1990462e-08 7.9916588e-09 -3.2895344e-08 -1.10677e-08 -233.89099 0 71268 -233.89099 -233.89099 -6.6264221e-09 -6.3930817e-09 -4.1731212e-10 -1.3068872e-08 -233.89099 0 Loop time of 10.361 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.89096838 -233.890989851 -233.890989851 Force two-norm initial, final = 0.113262 3.2165e-11 Force max component initial, final = 0.0671544 2.85122e-11 Final line search alpha, max atom move = 1 2.85122e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3702 | 9.3702 | 9.3702 | 0.0 | 90.44 Neigh | 0.051454 | 0.051454 | 0.051454 | 0.0 | 0.50 Comm | 0.34779 | 0.34779 | 0.34779 | 0.0 | 3.36 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0015326 | 0.0015326 | 0.0015326 | 0.0 | 0.01 Other | | 0.5897 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71268 -233.88493 -233.88493 6.0959422 -33.21391 28.697938 22.803798 -233.88493 0 71300 -233.88495 -233.88495 -0.17453706 1.3846191 -1.1472449 -0.76098541 -233.88495 0 71400 -233.88495 -233.88495 -0.030095215 0.01930852 -0.080350971 -0.029243193 -233.88495 0 71500 -233.88495 -233.88495 -0.032663977 -0.008797545 0.018388179 -0.10758256 -233.88495 0 71600 -233.88495 -233.88495 -0.020035492 -0.038440223 -0.040770245 0.019103992 -233.88495 0 71700 -233.88495 -233.88495 -0.00077947368 -0.0010147287 -0.00083639095 -0.0004873014 -233.88495 0 71800 -233.88495 -233.88495 -1.780676e-07 -1.5705168e-08 -2.6848173e-07 -2.5001592e-07 -233.88495 0 71806 -233.88495 -233.88495 -8.9754848e-07 9.0262658e-06 -9.0735418e-06 -2.6453694e-06 -233.88495 0 Loop time of 7.30693 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.884933106 -233.88495198 -233.88495198 Force two-norm initial, final = 0.108626 2.89221e-08 Force max component initial, final = 0.0724647 1.97956e-08 Final line search alpha, max atom move = 1 1.97956e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6654 | 6.6654 | 6.6654 | 0.0 | 91.22 Neigh | 0.091833 | 0.091833 | 0.091833 | 0.0 | 1.26 Comm | 0.14831 | 0.14831 | 0.14831 | 0.0 | 2.03 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.01 Other | | 0.4 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 71806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71806 -233.87864 -233.87864 6.3624793 -32.915119 28.225105 23.777452 -233.87864 0 71900 -233.87866 -233.87866 -0.23256434 0.10210938 -0.42722927 -0.37257312 -233.87866 0 72000 -233.87866 -233.87866 0.011846307 -0.00053524112 -0.020468964 0.056543126 -233.87866 0 72100 -233.87866 -233.87866 0.0037832978 -0.013675886 0.0698722 -0.044846421 -233.87866 0 72200 -233.87866 -233.87866 0.0084862268 0.0056156117 0.0092330735 0.010609995 -233.87866 0 72300 -233.87866 -233.87866 1.1026308e-06 -0.00024432053 0.00017577275 7.1855672e-05 -233.87866 0 72400 -233.87866 -233.87866 -2.9402585e-08 -4.5521674e-08 -5.9801161e-09 -3.6705966e-08 -233.87866 0 72422 -233.87866 -233.87866 -4.60435e-08 -4.8725835e-08 -5.3198376e-08 -3.620629e-08 -233.87866 0 Loop time of 8.31792 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.878639614 -233.878659637 -233.878659637 Force two-norm initial, final = 0.108657 2.38408e-10 Force max component initial, final = 0.0718138 1.16064e-10 Final line search alpha, max atom move = 1 1.16064e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5155 | 7.5155 | 7.5155 | 0.0 | 90.35 Neigh | 0.041623 | 0.041623 | 0.041623 | 0.0 | 0.50 Comm | 0.2129 | 0.2129 | 0.2129 | 0.0 | 2.56 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.021695 | 0.021695 | 0.021695 | 0.0 | 0.26 Other | | 0.526 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 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 : 72422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72422 -233.87213 -233.87213 5.7307899 -34.946754 27.72195 24.417174 -233.87213 0 72500 -233.87215 -233.87215 0.5674624 0.1140094 0.20087498 1.3875028 -233.87215 0 72600 -233.87215 -233.87215 0.0037715784 0.0085637199 0.0042168201 -0.0014658049 -233.87215 0 72700 -233.87215 -233.87215 0.0045720321 0.0085582966 0.0057647075 -0.00060690774 -233.87215 0 72800 -233.87215 -233.87215 -3.4375827e-05 1.5022873e-05 0.00067911578 -0.00079726613 -233.87215 0 72827 -233.87215 -233.87215 3.6405035e-06 -2.5564115e-05 2.7749793e-05 8.7358324e-06 -233.87215 0 Loop time of 5.51007 on 1 procs for 405 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 = -233.872127142 -233.872148168 -233.872148168 Force two-norm initial, final = 0.111732 1.12766e-07 Force max component initial, final = 0.0762476 6.05432e-08 Final line search alpha, max atom move = 1 6.05432e-08 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8455 | 4.8455 | 4.8455 | 0.0 | 87.94 Neigh | 0.044994 | 0.044994 | 0.044994 | 0.0 | 0.82 Comm | 0.24684 | 0.24684 | 0.24684 | 0.0 | 4.48 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.02 Other | | 0.3717 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72827 -233.86544 -233.86544 6.7770381 -32.202129 27.191146 25.342097 -233.86544 0 72900 -233.86546 -233.86546 -0.1817186 1.1512782 -2.5847987 0.88836475 -233.86546 0 73000 -233.86546 -233.86546 0.0085565266 0.02081038 -0.02898865 0.03384785 -233.86546 0 73100 -233.86546 -233.86546 0.00050577299 0.0054803814 0.0085137944 -0.012476857 -233.86546 0 73200 -233.86546 -233.86546 0.00036805916 0.00039091368 0.00043136627 0.00028189755 -233.86546 0 73300 -233.86546 -233.86546 1.4380694e-05 1.3140876e-05 1.2797888e-05 1.720332e-05 -233.86546 0 73400 -233.86546 -233.86546 -2.731894e-08 -7.7953838e-08 -1.1585483e-07 1.1185185e-07 -233.86546 0 73459 -233.86546 -233.86546 -2.2832973e-11 -4.8765612e-10 2.7095182e-10 1.4820537e-10 -233.86546 0 Loop time of 8.60085 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.865436704 -233.865458595 -233.865458595 Force two-norm initial, final = 0.108168 2.9828e-12 Force max component initial, final = 0.0702602 1.06407e-12 Final line search alpha, max atom move = 1 1.06407e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8108 | 7.8108 | 7.8108 | 0.0 | 90.81 Neigh | 0.097548 | 0.097548 | 0.097548 | 0.0 | 1.13 Comm | 0.15341 | 0.15341 | 0.15341 | 0.0 | 1.78 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0012534 | 0.0012534 | 0.0012534 | 0.0 | 0.01 Other | | 0.5376 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 73459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73459 -233.85859 -233.85859 6.9441827 -31.741963 26.631768 25.942743 -233.85859 0 73500 -233.85861 -233.85861 -1.1025396 -1.0098241 -0.46904852 -1.8287462 -233.85861 0 73600 -233.85861 -233.85861 0.2522927 0.033996114 0.49048441 0.23239758 -233.85861 0 73700 -233.85861 -233.85861 -0.22386231 -0.35864161 -0.30241446 -0.010530871 -233.85861 0 73800 -233.85861 -233.85861 0.062639885 0.15852337 0.10094881 -0.071552526 -233.85861 0 73900 -233.85861 -233.85861 -0.00090642505 -0.0010408531 -0.00096399601 -0.00071442602 -233.85861 0 74000 -233.85861 -233.85861 -8.28364e-08 8.6253029e-07 7.7992167e-07 -1.8909612e-06 -233.85861 0 74036 -233.85861 -233.85861 1.5853222e-08 -7.6320868e-08 8.5707269e-08 3.8173266e-08 -233.85861 0 Loop time of 7.86055 on 1 procs for 577 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 = -233.858591665 -233.858614257 -233.858614257 Force two-norm initial, final = 0.107575 2.819e-10 Force max component initial, final = 0.0692573 1.86999e-10 Final line search alpha, max atom move = 1 1.86999e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1078 | 7.1078 | 7.1078 | 0.0 | 90.42 Neigh | 0.05533 | 0.05533 | 0.05533 | 0.0 | 0.70 Comm | 0.17102 | 0.17102 | 0.17102 | 0.0 | 2.18 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.01 Other | | 0.525 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 74036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74036 -233.85162 -233.85162 7.0795983 -31.232009 26.046559 26.424245 -233.85162 0 74100 -233.85165 -233.85165 -0.19425523 1.8057086 -1.383427 -1.0050473 -233.85165 0 74200 -233.85165 -233.85165 0.00076183084 0.0013024518 0.00088167619 0.00010136451 -233.85165 0 74300 -233.85165 -233.85165 0.00050909973 0.00041171117 0.00047289486 0.00064269318 -233.85165 0 74394 -233.85165 -233.85165 -2.3669775e-06 -4.2720887e-06 9.5905633e-06 -1.2419407e-05 -233.85165 0 Loop time of 4.91086 on 1 procs for 358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.851623655 -233.851646779 -233.851646779 Force two-norm initial, final = 0.10677 3.55521e-08 Force max component initial, final = 0.0681458 2.70978e-08 Final line search alpha, max atom move = 1 2.70978e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4463 | 4.4463 | 4.4463 | 0.0 | 90.54 Neigh | 0.14013 | 0.14013 | 0.14013 | 0.0 | 2.85 Comm | 0.073465 | 0.073465 | 0.073465 | 0.0 | 1.50 Output | 0.020546 | 0.020546 | 0.020546 | 0.0 | 0.42 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.01 Other | | 0.2297 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 74394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74394 -233.84458 -233.84458 4.5641026 -36.032239 24.815928 24.908618 -233.84458 0 74400 -233.8446 -233.8446 -0.20009717 -0.80771017 2.8849793 -2.6775607 -233.8446 0 74500 -233.84461 -233.84461 -0.011297859 -0.04410835 0.039868302 -0.029653529 -233.84461 0 74600 -233.84461 -233.84461 -0.00029289676 0.0046422808 -0.0010205061 -0.004500465 -233.84461 0 74700 -233.84461 -233.84461 -6.6366528e-06 -2.7986762e-06 1.4150116e-05 -3.1261398e-05 -233.84461 0 74796 -233.84461 -233.84461 -7.8866671e-08 5.8958302e-08 3.4990203e-09 -2.9905734e-07 -233.84461 0 Loop time of 5.44339 on 1 procs for 402 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.844583486 -233.844605933 -233.844605933 Force two-norm initial, final = 0.110747 8.03581e-10 Force max component initial, final = 0.0786208 6.52518e-10 Final line search alpha, max atom move = 1 6.52518e-10 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9498 | 4.9498 | 4.9498 | 0.0 | 90.93 Neigh | 0.045794 | 0.045794 | 0.045794 | 0.0 | 0.84 Comm | 0.12012 | 0.12012 | 0.12012 | 0.0 | 2.21 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.01 Other | | 0.3268 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74796 -233.83749 -233.83749 7.2119847 -30.170276 24.798153 27.008077 -233.83749 0 74800 -233.8375 -233.8375 -15.531746 -44.405602 -1.207934 -0.98170119 -233.8375 0 74900 -233.83751 -233.83751 -0.33514098 -0.6757838 -0.00020781325 -0.32943133 -233.83751 0 75000 -233.83751 -233.83751 -0.12984521 -0.02200337 -0.24388664 -0.1236456 -233.83751 0 75100 -233.83751 -233.83751 -0.32060608 -0.68365732 -0.15030245 -0.12785848 -233.83751 0 75200 -233.83751 -233.83751 -0.028780098 -0.025279605 -0.044449494 -0.016611195 -233.83751 0 75300 -233.83751 -233.83751 -0.012068927 -0.0179219 -0.02273029 0.0044454085 -233.83751 0 75400 -233.83751 -233.83751 -0.025741961 -0.065996856 -0.030825063 0.019596036 -233.83751 0 75500 -233.83751 -233.83751 -0.0017254068 0.054347783 -0.015702563 -0.04382144 -233.83751 0 75600 -233.83751 -233.83751 1.6627126e-06 8.3032531e-06 1.8106731e-06 -5.1257883e-06 -233.83751 0 75700 -233.83751 -233.83751 3.3920836e-08 2.572308e-08 4.6321328e-08 2.9718101e-08 -233.83751 0 75800 -233.83751 -233.83751 2.7248114e-10 8.9324798e-09 -3.1390632e-09 -4.9759732e-09 -233.83751 0 75873 -233.83751 -233.83751 -9.8096553e-10 -9.2678186e-10 -1.5497363e-09 -4.6637845e-10 -233.83751 0 Loop time of 14.4926 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.837486702 -233.83751036 -233.83751036 Force two-norm initial, final = 0.104618 4.42772e-12 Force max component initial, final = 0.065831 3.38143e-12 Final line search alpha, max atom move = 1 3.38143e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.089 | 13.089 | 13.089 | 0.0 | 90.32 Neigh | 0.11011 | 0.11011 | 0.11011 | 0.0 | 0.76 Comm | 0.2987 | 0.2987 | 0.2987 | 0.0 | 2.06 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.022533 | 0.022533 | 0.022533 | 0.0 | 0.16 Other | | 0.9714 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 75873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75873 -233.83036 -233.83036 7.2563513 -29.525395 24.143849 27.1506 -233.83036 0 75900 -233.83038 -233.83038 0.27504018 -0.83745383 -5.0209894 6.6835638 -233.83038 0 76000 -233.83038 -233.83038 0.0025215119 0.00074183301 0.011637978 -0.0048152752 -233.83038 0 76100 -233.83038 -233.83038 -0.00016485367 -0.00058853501 0.00099482245 -0.00090084843 -233.83038 0 76200 -233.83038 -233.83038 -3.4324961e-06 -3.7985599e-06 7.5196402e-07 -7.2508925e-06 -233.83038 0 76300 -233.83038 -233.83038 -6.021223e-09 -1.2210922e-07 -1.3065849e-07 2.3470404e-07 -233.83038 0 76400 -233.83038 -233.83038 1.0671343e-09 1.7695142e-10 2.1159472e-09 9.0850413e-10 -233.83038 0 76462 -233.83038 -233.83038 -2.6738598e-09 1.9482865e-10 -4.1266976e-09 -4.0897105e-09 -233.83038 0 Loop time of 8.00263 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.830357741 -233.830381423 -233.830381423 Force two-norm initial, final = 0.103189 1.29555e-11 Force max component initial, final = 0.064425 9.00438e-12 Final line search alpha, max atom move = 1 9.00438e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2159 | 7.2159 | 7.2159 | 0.0 | 90.17 Neigh | 0.067576 | 0.067576 | 0.067576 | 0.0 | 0.84 Comm | 0.10171 | 0.10171 | 0.10171 | 0.0 | 1.27 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.00 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.01 Other | | 0.616 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 76462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76462 -233.82322 -233.82322 7.2724142 -28.839412 23.469392 27.187263 -233.82322 0 76500 -233.82325 -233.82325 0.53088223 0.4773209 0.32822404 0.78710175 -233.82325 0 76600 -233.82325 -233.82325 -0.13016571 -0.17417979 -0.1110012 -0.10531614 -233.82325 0 76700 -233.82325 -233.82325 0.035107644 0.0050024018 0.038109066 0.062211464 -233.82325 0 76800 -233.82325 -233.82325 0.0082026453 0.0093366613 0.015752852 -0.00048157761 -233.82325 0 76900 -233.82325 -233.82325 -1.6302671e-06 -2.4493304e-06 -5.1531399e-06 2.711669e-06 -233.82325 0 77000 -233.82325 -233.82325 2.0037071e-09 4.2336421e-09 4.5739814e-09 -2.7965022e-09 -233.82325 0 77047 -233.82325 -233.82325 -2.8297184e-09 -1.8162925e-09 -4.4441881e-09 -2.2286747e-09 -233.82325 0 Loop time of 7.91718 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.823223339 -233.823246883 -233.823246883 Force two-norm initial, final = 0.10156 1.50034e-11 Force max component initial, final = 0.0629293 9.69732e-12 Final line search alpha, max atom move = 1 9.69732e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1545 | 7.1545 | 7.1545 | 0.0 | 90.37 Neigh | 0.045022 | 0.045022 | 0.045022 | 0.0 | 0.57 Comm | 0.17051 | 0.17051 | 0.17051 | 0.0 | 2.15 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.01 Other | | 0.5458 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 77047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77047 -233.81611 -233.81611 7.2611502 -28.114454 22.776119 27.121785 -233.81611 0 77100 -233.81613 -233.81613 -1.2911262 -1.5789911 -1.1502962 -1.1440913 -233.81613 0 77200 -233.81613 -233.81613 -0.13603671 -0.27811615 -0.21037603 0.080382035 -233.81613 0 77300 -233.81613 -233.81613 0.16489164 0.22140063 0.070588794 0.2026855 -233.81613 0 77400 -233.81613 -233.81613 0.051074844 0.47704106 -0.12658093 -0.1972356 -233.81613 0 77500 -233.81613 -233.81613 -2.4892374e-05 -9.1007043e-05 -5.005809e-05 6.6388011e-05 -233.81613 0 77600 -233.81613 -233.81613 -5.2054181e-08 -2.0604258e-06 2.2383522e-06 -3.3408894e-07 -233.81613 0 77689 -233.81613 -233.81613 -4.0139696e-08 -2.4608535e-08 -2.0427061e-08 -7.5383491e-08 -233.81613 0 Loop time of 8.69555 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 = -233.816110186 -233.816133437 -233.816133437 Force two-norm initial, final = 0.0997359 2.17334e-10 Force max component initial, final = 0.0613484 1.64492e-10 Final line search alpha, max atom move = 1 1.64492e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7832 | 7.7832 | 7.7832 | 0.0 | 89.51 Neigh | 0.047247 | 0.047247 | 0.047247 | 0.0 | 0.54 Comm | 0.28416 | 0.28416 | 0.28416 | 0.0 | 3.27 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.021679 | 0.021679 | 0.021679 | 0.0 | 0.25 Other | | 0.559 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 77689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77689 -233.80904 -233.80904 7.2235663 -27.352609 22.065323 26.957985 -233.80904 0 77700 -233.80906 -233.80906 -4.4071758 1.4078901 -8.8521169 -5.7773005 -233.80906 0 77800 -233.80907 -233.80907 0.98844823 1.1563817 2.135782 -0.32681896 -233.80907 0 77900 -233.80907 -233.80907 0.12105472 0.26396709 0.1368909 -0.037693829 -233.80907 0 78000 -233.80907 -233.80907 0.013955035 0.02312055 0.011470794 0.007273761 -233.80907 0 78100 -233.80907 -233.80907 -0.001770599 0.0016286684 0.00083622026 -0.0077766858 -233.80907 0 78161 -233.80907 -233.80907 1.6688811e-07 5.3095836e-06 -5.5198465e-07 -4.2569346e-06 -233.80907 0 Loop time of 6.46 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.809043884 -233.809066694 -233.809066694 Force two-norm initial, final = 0.0977216 1.8917e-08 Force max component initial, final = 0.0596871 1.15869e-08 Final line search alpha, max atom move = 1 1.15869e-08 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8166 | 5.8166 | 5.8166 | 0.0 | 90.04 Neigh | 0.090063 | 0.090063 | 0.090063 | 0.0 | 1.39 Comm | 0.12447 | 0.12447 | 0.12447 | 0.0 | 1.93 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.01 Other | | 0.4277 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 78161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78161 -233.80205 -233.80205 7.1606932 -26.555915 21.338245 26.69975 -233.80205 0 78200 -233.80207 -233.80207 -0.74746035 -0.21621437 -1.8024248 -0.22374184 -233.80207 0 78300 -233.80207 -233.80207 -0.25009673 0.45301966 -0.42014359 -0.78316625 -233.80207 0 78400 -233.80207 -233.80207 -0.023178979 0.10681685 -0.14041533 -0.035938455 -233.80207 0 78500 -233.80207 -233.80207 0.068872315 0.18218558 0.0049206111 0.019510755 -233.80207 0 78600 -233.80207 -233.80207 0.01512933 4.5605106e-05 0.024257034 0.021085352 -233.80207 0 78700 -233.80207 -233.80207 0.0016359963 0.0022676564 0.0010554951 0.0015848375 -233.80207 0 78777 -233.80207 -233.80207 -7.6305921e-05 -7.6191682e-05 -4.5509101e-05 -0.00010721698 -233.80207 0 Loop time of 8.37514 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.80204893 -233.802071163 -233.802071163 Force two-norm initial, final = 0.0955235 3.54044e-07 Force max component initial, final = 0.0582634 2.33963e-07 Final line search alpha, max atom move = 1 2.33963e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3649 | 7.3649 | 7.3649 | 0.0 | 87.94 Neigh | 0.091878 | 0.091878 | 0.091878 | 0.0 | 1.10 Comm | 0.27521 | 0.27521 | 0.27521 | 0.0 | 3.29 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.021617 | 0.021617 | 0.021617 | 0.0 | 0.26 Other | | 0.6213 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 78777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78777 -233.79517 -233.79517 7.0402241 -27.59736 22.400803 26.31723 -233.79517 0 78800 -233.79519 -233.79519 2.2096618 3.7053251 0.22177037 2.7018899 -233.79519 0 78900 -233.79519 -233.79519 -0.22692787 -0.046267835 -0.31640917 -0.3181066 -233.79519 0 79000 -233.79519 -233.79519 -0.19461715 -0.15825384 -0.12827669 -0.29732092 -233.79519 0 79100 -233.79519 -233.79519 -0.13565946 -0.14908415 -0.14727544 -0.11061878 -233.79519 0 79200 -233.79519 -233.79519 0.0045983896 0.0029785709 0.0083420025 0.0024745953 -233.79519 0 79220 -233.79519 -233.79519 0.00053962748 0.0058711135 -0.002334017 -0.0019182141 -233.79519 0 Loop time of 6.03523 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.795168498 -233.795190381 -233.795190381 Force two-norm initial, final = 0.0975348 1.44697e-05 Force max component initial, final = 0.0602232 1.28128e-05 Final line search alpha, max atom move = 1 1.28128e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3985 | 5.3985 | 5.3985 | 0.0 | 89.45 Neigh | 0.053338 | 0.053338 | 0.053338 | 0.0 | 0.88 Comm | 0.1391 | 0.1391 | 0.1391 | 0.0 | 2.30 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.021323 | 0.021323 | 0.021323 | 0.0 | 0.35 Other | | 0.4228 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79220 -233.78841 -233.78841 6.0533036 -25.63696 19.797828 23.999043 -233.78841 0 79300 -233.78843 -233.78843 -0.26698272 -0.5152599 -0.18182406 -0.1038642 -233.78843 0 79400 -233.78843 -233.78843 0.065126807 0.038440349 0.22900831 -0.072068238 -233.78843 0 79500 -233.78843 -233.78843 -0.037185439 0.031823984 0.049401696 -0.192782 -233.78843 0 79600 -233.78843 -233.78843 0.016154437 0.024211846 -0.00034039062 0.024591857 -233.78843 0 79700 -233.78843 -233.78843 0.0015974436 0.0017584416 0.0012396771 0.0017942121 -233.78843 0 79800 -233.78843 -233.78843 -0.00018764206 0.00049880557 -0.0012562003 0.00019446857 -233.78843 0 79900 -233.78843 -233.78843 -2.7143549e-07 1.397224e-07 1.6366514e-07 -1.117694e-06 -233.78843 0 80000 -233.78843 -233.78843 1.8477384e-08 2.397784e-07 -3.1098316e-07 1.2663691e-07 -233.78843 0 80100 -233.78843 -233.78843 1.4468108e-09 1.7424122e-09 7.20175e-10 1.8778453e-09 -233.78843 0 80128 -233.78843 -233.78843 -8.3074789e-10 -9.8838936e-10 1.4197148e-09 -2.9235691e-09 -233.78843 0 Loop time of 12.2421 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.788414537 -233.788434395 -233.788434395 Force two-norm initial, final = 0.0890296 7.49878e-12 Force max component initial, final = 0.0559462 6.37987e-12 Final line search alpha, max atom move = 1 6.37987e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.183 | 11.183 | 11.183 | 0.0 | 91.35 Neigh | 0.090154 | 0.090154 | 0.090154 | 0.0 | 0.74 Comm | 0.23291 | 0.23291 | 0.23291 | 0.0 | 1.90 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.001807 | 0.001807 | 0.001807 | 0.0 | 0.01 Other | | 0.7341 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80128 -233.7818 -233.7818 6.7755187 -24.030153 19.034014 25.322695 -233.7818 0 80200 -233.78182 -233.78182 -0.068823739 -0.23584075 0.5540621 -0.52469256 -233.78182 0 80300 -233.78182 -233.78182 0.37139192 0.576764 -0.075750997 0.61316276 -233.78182 0 80400 -233.78182 -233.78182 -0.23314483 -0.14174767 0.25091419 -0.80860102 -233.78182 0 80500 -233.78182 -233.78182 -0.0064422792 0.075277455 -0.020958941 -0.073645352 -233.78182 0 80600 -233.78182 -233.78182 0.00036259767 0.0053586811 0.0047359284 -0.0090068165 -233.78182 0 80700 -233.78182 -233.78182 0.00090824787 0.00092044871 0.00076074116 0.0010435537 -233.78182 0 80754 -233.78182 -233.78182 5.7903862e-05 6.2808263e-05 7.2458967e-05 3.8444357e-05 -233.78182 0 Loop time of 8.46368 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.781801157 -233.781820905 -233.781820905 Force two-norm initial, final = 0.0878207 2.2587e-07 Force max component initial, final = 0.0552612 1.58124e-07 Final line search alpha, max atom move = 1 1.58124e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7596 | 7.7596 | 7.7596 | 0.0 | 91.68 Neigh | 0.095922 | 0.095922 | 0.095922 | 0.0 | 1.13 Comm | 0.10791 | 0.10791 | 0.10791 | 0.0 | 1.27 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.01 Other | | 0.4988 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 80754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80754 -233.77535 -233.77535 6.6218184 -23.113908 18.253355 24.726008 -233.77535 0 80800 -233.77537 -233.77537 0.24185413 0.32489934 0.023949118 0.37671393 -233.77537 0 80900 -233.77537 -233.77537 -0.084206939 -0.062069844 -0.049228837 -0.14132214 -233.77537 0 81000 -233.77537 -233.77537 -0.00040847655 -0.0011702138 -0.0024981025 0.0024428866 -233.77537 0 81100 -233.77537 -233.77537 -9.689185e-05 -5.0444746e-05 1.3315423e-05 -0.00025354623 -233.77537 0 81200 -233.77537 -233.77537 -5.6473452e-09 -4.3259498e-09 3.5248296e-10 -1.2968569e-08 -233.77537 0 81253 -233.77537 -233.77537 3.3612563e-09 -3.4204467e-09 -1.2105154e-08 2.5609369e-08 -233.77537 0 Loop time of 6.77 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.775347031 -233.775365777 -233.775365777 Force two-norm initial, final = 0.0849553 6.28417e-11 Force max component initial, final = 0.0539599 5.58871e-11 Final line search alpha, max atom move = 1 5.58871e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1438 | 6.1438 | 6.1438 | 0.0 | 90.75 Neigh | 0.081526 | 0.081526 | 0.081526 | 0.0 | 1.20 Comm | 0.18232 | 0.18232 | 0.18232 | 0.0 | 2.69 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.021463 | 0.021463 | 0.021463 | 0.0 | 0.32 Other | | 0.3407 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 81253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81253 -233.76907 -233.76907 6.448009 -22.172331 17.461666 24.054692 -233.76907 0 81300 -233.76909 -233.76909 0.030577687 0.11747254 -0.11828425 0.092544776 -233.76909 0 81400 -233.76909 -233.76909 0.0017995429 -0.011243436 0.0035632466 0.013078818 -233.76909 0 81500 -233.76909 -233.76909 0.00023990171 0.0020249843 -0.0036322569 0.0023269778 -233.76909 0 81600 -233.76909 -233.76909 0.00011104087 9.0196178e-06 0.00024396117 8.0141803e-05 -233.76909 0 81623 -233.76909 -233.76909 -1.057265e-07 -1.915179e-07 -1.742141e-07 4.8552508e-08 -233.76909 0 Loop time of 5.0751 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 = -233.769070349 -233.769088021 -233.769088021 Force two-norm initial, final = 0.0819413 7.34845e-09 Force max component initial, final = 0.0524958 1.66889e-09 Final line search alpha, max atom move = 1 1.66889e-09 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5757 | 4.5757 | 4.5757 | 0.0 | 90.16 Neigh | 0.086176 | 0.086176 | 0.086176 | 0.0 | 1.70 Comm | 0.057465 | 0.057465 | 0.057465 | 0.0 | 1.13 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.02 Other | | 0.3548 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 81623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81623 -233.76299 -233.76299 6.2553258 -21.206936 16.660086 23.312828 -233.76299 0 81700 -233.76301 -233.76301 0.052692012 -0.29853071 0.14611997 0.31048677 -233.76301 0 81800 -233.76301 -233.76301 -0.0016785132 0.0005187051 -0.013193361 0.0076391165 -233.76301 0 81900 -233.76301 -233.76301 -0.00028475264 0.00048406431 -0.001245434 -9.2888198e-05 -233.76301 0 82000 -233.76301 -233.76301 0.00061785107 0.00012326221 0.00028340599 0.001446885 -233.76301 0 82095 -233.76301 -233.76301 -5.8927979e-07 -3.5376712e-06 2.3957805e-06 -6.2594867e-07 -233.76301 0 Loop time of 6.43575 on 1 procs for 472 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 = -233.762989037 -233.763005577 -233.763005577 Force two-norm initial, final = 0.0787865 9.44699e-09 Force max component initial, final = 0.0508776 7.72093e-09 Final line search alpha, max atom move = 1 7.72093e-09 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8767 | 5.8767 | 5.8767 | 0.0 | 91.31 Neigh | 0.091923 | 0.091923 | 0.091923 | 0.0 | 1.43 Comm | 0.046617 | 0.046617 | 0.046617 | 0.0 | 0.72 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.01 Other | | 0.4194 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 82095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82095 -233.75712 -233.75712 7.7615585 -19.16158 18.290508 24.155747 -233.75712 0 82100 -233.75713 -233.75713 0.17240317 -11.584631 14.580383 -2.4785424 -233.75713 0 82200 -233.75714 -233.75714 0.0096546896 0.31658959 -0.017554559 -0.27007096 -233.75714 0 82300 -233.75714 -233.75714 -0.083472793 -0.10600009 0.0019316164 -0.1463499 -233.75714 0 82400 -233.75714 -233.75714 -0.023119499 -0.05467836 -0.030010913 0.015330777 -233.75714 0 82500 -233.75714 -233.75714 0.0030864323 -0.0055681821 0.013667354 0.0011601252 -233.75714 0 82550 -233.75714 -233.75714 5.0343816e-05 2.7176309e-05 -0.00036000373 0.00048385887 -233.75714 0 Loop time of 6.1473 on 1 procs for 455 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.757124106 -233.757140798 -233.757140798 Force two-norm initial, final = 0.0791933 2.86372e-06 Force max component initial, final = 0.052718 1.05597e-06 Final line search alpha, max atom move = 1 1.05597e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5897 | 5.5897 | 5.5897 | 0.0 | 90.93 Neigh | 0.005409 | 0.005409 | 0.005409 | 0.0 | 0.09 Comm | 0.10207 | 0.10207 | 0.10207 | 0.0 | 1.66 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.021369 | 0.021369 | 0.021369 | 0.0 | 0.35 Other | | 0.4286 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 82550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82550 -233.7515 -233.7515 5.7993969 -19.210626 14.998504 21.610313 -233.7515 0 82600 -233.75151 -233.75151 -0.32394993 -0.50428411 -0.43620219 -0.031363484 -233.75151 0 82700 -233.75151 -233.75151 -0.013853528 -0.090446596 0.034954393 0.01393162 -233.75151 0 82800 -233.75151 -233.75151 0.073513689 0.13325239 0.086227442 0.0010612377 -233.75151 0 82900 -233.75151 -233.75151 -0.0011650666 -0.020830921 0.005500169 0.011835552 -233.75151 0 82910 -233.75151 -233.75151 0.00077917157 0.0022437144 0.0027499297 -0.0026561294 -233.75151 0 Loop time of 4.90789 on 1 procs for 360 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.751495685 -233.751509823 -233.751509823 Force two-norm initial, final = 0.0720189 2.24781e-05 Force max component initial, final = 0.0471636 6.00158e-06 Final line search alpha, max atom move = 1 6.00158e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1804 | 4.1804 | 4.1804 | 0.0 | 85.18 Neigh | 0.088157 | 0.088157 | 0.088157 | 0.0 | 1.80 Comm | 0.081192 | 0.081192 | 0.081192 | 0.0 | 1.65 Output | 0.0206 | 0.0206 | 0.0206 | 0.0 | 0.42 Modify | 0.021187 | 0.021187 | 0.021187 | 0.0 | 0.43 Other | | 0.5164 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 82910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82910 -233.74611 -233.74611 5.5571004 -18.181557 14.175561 20.677297 -233.74611 0 83000 -233.74612 -233.74612 0.18036758 0.38131767 -0.4392633 0.59904837 -233.74612 0 83100 -233.74612 -233.74612 -0.009917357 -0.034062667 0.12361525 -0.11930466 -233.74612 0 83200 -233.74612 -233.74612 -0.0029353427 -0.021718623 0.03269938 -0.019786785 -233.74612 0 83300 -233.74612 -233.74612 0.0032235586 -0.0043435962 -0.0027846252 0.016798897 -233.74612 0 83400 -233.74612 -233.74612 8.7943475e-06 9.362696e-06 1.0601173e-05 6.4191737e-06 -233.74612 0 83500 -233.74612 -233.74612 -9.9577823e-10 -1.6401145e-08 2.4345275e-08 -1.0931464e-08 -233.74612 0 83570 -233.74612 -233.74612 1.4630932e-09 -5.9520032e-09 2.5539918e-09 7.7872908e-09 -233.74612 0 Loop time of 8.93905 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 = -233.746108667 -233.746121563 -233.746121563 Force two-norm initial, final = 0.0684837 2.2522e-11 Force max component initial, final = 0.045128 1.69955e-11 Final line search alpha, max atom move = 1 1.69955e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.297 | 8.297 | 8.297 | 0.0 | 92.82 Neigh | 0.051613 | 0.051613 | 0.051613 | 0.0 | 0.58 Comm | 0.19082 | 0.19082 | 0.19082 | 0.0 | 2.13 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0013709 | 0.0013709 | 0.0013709 | 0.0 | 0.02 Other | | 0.3981 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 83570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83570 -233.74098 -233.74098 5.298558 -17.139523 13.340078 19.695119 -233.74098 0 83600 -233.74099 -233.74099 0.5176929 0.018640396 1.8277688 -0.2933305 -233.74099 0 83700 -233.74099 -233.74099 0.087877257 0.41483566 0.46039987 -0.61160376 -233.74099 0 83800 -233.74099 -233.74099 0.14996968 -0.09567036 0.10742354 0.43815586 -233.74099 0 83900 -233.74099 -233.74099 -0.18365984 -0.10295067 -0.47818709 0.030158237 -233.74099 0 84000 -233.74099 -233.74099 -0.0062099449 -0.0027341171 -0.012116469 -0.0037792486 -233.74099 0 84100 -233.74099 -233.74099 -0.0001575214 -0.00024690186 -0.00033056719 0.00010490485 -233.74099 0 84200 -233.74099 -233.74099 4.6622309e-07 1.2493707e-05 -1.9973731e-05 8.8786934e-06 -233.74099 0 84300 -233.74099 -233.74099 -5.3818872e-09 -2.7858193e-06 1.4707775e-06 1.2988961e-06 -233.74099 0 84400 -233.74099 -233.74099 -3.6453333e-10 1.7114304e-10 9.5026246e-10 -2.2150055e-09 -233.74099 0 84415 -233.74099 -233.74099 5.9169003e-09 9.6439302e-09 9.4077701e-09 -1.3009994e-09 -233.74099 0 Loop time of 11.4611 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.740978146 -233.740989841 -233.740989841 Force two-norm initial, final = 0.0648466 3.08007e-11 Force max component initial, final = 0.042985 2.10489e-11 Final line search alpha, max atom move = 1 2.10489e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.291 | 10.291 | 10.291 | 0.0 | 89.79 Neigh | 0.070417 | 0.070417 | 0.070417 | 0.0 | 0.61 Comm | 0.23766 | 0.23766 | 0.23766 | 0.0 | 2.07 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0016799 | 0.0016799 | 0.0016799 | 0.0 | 0.01 Other | | 0.86 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84415 -233.73612 -233.73612 5.0270049 -16.079001 12.501157 18.658859 -233.73612 0 84500 -233.73613 -233.73613 0.38207425 0.43604802 0.11940418 0.59077055 -233.73613 0 84600 -233.73613 -233.73613 0.031040014 0.025606638 0.043253023 0.024260382 -233.73613 0 84651 -233.73613 -233.73613 -0.021657971 -0.019085978 -0.011185406 -0.034702528 -233.73613 0 Loop time of 3.20867 on 1 procs for 236 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.736117025 -233.736127506 -233.736127506 Force two-norm initial, final = 0.0611022 9.05773e-05 Force max component initial, final = 0.0407239 7.57394e-05 Final line search alpha, max atom move = 1 7.57394e-05 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8866 | 2.8866 | 2.8866 | 0.0 | 89.96 Neigh | 0.027695 | 0.027695 | 0.027695 | 0.0 | 0.86 Comm | 0.070123 | 0.070123 | 0.070123 | 0.0 | 2.19 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.02 Other | | 0.2237 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 84651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84651 -233.73154 -233.73154 4.7210298 -15.022784 11.645589 17.540285 -233.73154 0 84700 -233.73155 -233.73155 -0.10241238 -1.7392489 0.76644756 0.66556417 -233.73155 0 84800 -233.73155 -233.73155 0.0014169954 0.00084691945 -0.0011165676 0.0045206342 -233.73155 0 84900 -233.73155 -233.73155 0.00063894059 0.0017714379 -0.00032667689 0.00047206075 -233.73155 0 85000 -233.73155 -233.73155 2.4378423e-06 -7.2549436e-06 -3.0687023e-06 1.7637173e-05 -233.73155 0 85100 -233.73155 -233.73155 -1.9545408e-09 -4.419577e-10 -4.0467071e-09 -1.3749575e-09 -233.73155 0 85110 -233.73155 -233.73155 -2.6024283e-08 -4.7079697e-08 -7.9849907e-09 -2.3008161e-08 -233.73155 0 Loop time of 6.20239 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.731537148 -233.731546453 -233.731546453 Force two-norm initial, final = 0.0572249 1.17659e-10 Force max component initial, final = 0.038283 1.02759e-10 Final line search alpha, max atom move = 1 1.02759e-10 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5784 | 5.5784 | 5.5784 | 0.0 | 89.94 Neigh | 0.025779 | 0.025779 | 0.025779 | 0.0 | 0.42 Comm | 0.16792 | 0.16792 | 0.16792 | 0.0 | 2.71 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.02 Other | | 0.4292 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85110 -233.72725 -233.72725 4.4465456 -13.914771 10.807407 16.447001 -233.72725 0 85200 -233.72726 -233.72726 0.17507953 -0.12109627 -0.21841703 0.8647519 -233.72726 0 85300 -233.72726 -233.72726 -0.031591063 0.016008221 -0.057133529 -0.053647881 -233.72726 0 85400 -233.72726 -233.72726 0.014072771 0.01225106 0.066596048 -0.036628796 -233.72726 0 85500 -233.72726 -233.72726 -0.0003439318 -0.00032751472 -0.00035036636 -0.00035391431 -233.72726 0 85575 -233.72726 -233.72726 -1.8941299e-07 2.8441438e-07 -5.9882752e-07 -2.5382583e-07 -233.72726 0 Loop time of 6.27593 on 1 procs for 465 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.727249505 -233.727257638 -233.727257638 Force two-norm initial, final = 0.0533334 5.82218e-09 Force max component initial, final = 0.0358973 1.307e-09 Final line search alpha, max atom move = 1 1.307e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7208 | 5.7208 | 5.7208 | 0.0 | 91.16 Neigh | 0.046133 | 0.046133 | 0.046133 | 0.0 | 0.74 Comm | 0.14747 | 0.14747 | 0.14747 | 0.0 | 2.35 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.00 Modify | 0.017254 | 0.017254 | 0.017254 | 0.0 | 0.27 Other | | 0.3441 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85575 -233.72327 -233.72327 3.2697623 -13.540703 9.953714 13.396276 -233.72327 0 85600 -233.72327 -233.72327 -2.0442936 -2.0526626 -3.8812238 -0.19899434 -233.72327 0 85700 -233.72328 -233.72328 -0.012465207 0.10314114 -0.17842286 0.037886094 -233.72328 0 85800 -233.72328 -233.72328 0.008796907 0.021063488 0.0042387559 0.0010884777 -233.72328 0 85900 -233.72328 -233.72328 0.0011797333 0.0043721529 0.001384553 -0.0022175059 -233.72328 0 86000 -233.72328 -233.72328 1.6053663e-05 -9.7505822e-05 0.00012344251 2.2224297e-05 -233.72328 0 86100 -233.72328 -233.72328 2.2578373e-06 2.1720343e-06 2.268451e-06 2.3330265e-06 -233.72328 0 86200 -233.72328 -233.72328 3.5714208e-08 2.1179266e-08 8.0293663e-08 5.6696962e-09 -233.72328 0 Loop time of 8.39654 on 1 procs for 625 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.723268855 -233.72327532 -233.72327532 Force two-norm initial, final = 0.0475826 1.81997e-10 Force max component initial, final = 0.0295543 1.7525e-10 Final line search alpha, max atom move = 1 1.7525e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7021 | 7.7021 | 7.7021 | 0.0 | 91.73 Neigh | 0.046295 | 0.046295 | 0.046295 | 0.0 | 0.55 Comm | 0.2129 | 0.2129 | 0.2129 | 0.0 | 2.54 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.02 Other | | 0.4338 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 86200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86200 -233.7196 -233.7196 3.8131775 -11.707702 9.0977666 14.049468 -233.7196 0 86300 -233.71961 -233.71961 0.24591859 0.2581353 0.16535822 0.31426223 -233.71961 0 86400 -233.71961 -233.71961 0.042288688 0.070013408 -0.15023242 0.20708508 -233.71961 0 86500 -233.71961 -233.71961 0.068605777 0.064993697 0.17482632 -0.03400269 -233.71961 0 86600 -233.71961 -233.71961 -0.016642003 0.0023670651 -0.021945969 -0.030347104 -233.71961 0 86700 -233.71961 -233.71961 -8.2464022e-05 -0.00011059427 -0.00016263943 2.5841638e-05 -233.71961 0 86800 -233.71961 -233.71961 -4.0920524e-06 -2.9121626e-06 -2.3714958e-06 -6.9924989e-06 -233.71961 0 86900 -233.71961 -233.71961 1.0778672e-08 1.0519119e-08 1.2296897e-08 9.5200021e-09 -233.71961 0 87000 -233.71961 -233.71961 7.2890512e-10 -3.2847718e-10 1.6870272e-09 8.2816531e-10 -233.71961 0 87091 -233.71961 -233.71961 -3.326212e-10 -2.6582196e-10 1.3357808e-10 -8.6561972e-10 -233.71961 0 Loop time of 11.9955 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.71959966 -233.71960562 -233.71960562 Force two-norm initial, final = 0.0452137 2.58235e-12 Force max component initial, final = 0.030665 1.88933e-12 Final line search alpha, max atom move = 1 1.88933e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.094 | 11.094 | 11.094 | 0.0 | 92.49 Neigh | 0.021705 | 0.021705 | 0.021705 | 0.0 | 0.18 Comm | 0.21936 | 0.21936 | 0.21936 | 0.0 | 1.83 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0017846 | 0.0017846 | 0.0017846 | 0.0 | 0.01 Other | | 0.6582 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87091 -233.71626 -233.71626 1.7463235 -13.963597 8.0815881 11.120979 -233.71626 0 87100 -233.71626 -233.71626 0.20419963 4.6403876 -1.8950076 -2.1327812 -233.71626 0 87200 -233.71627 -233.71627 0.12994069 -0.20949334 0.16867868 0.43063672 -233.71627 0 87300 -233.71627 -233.71627 0.021328989 0.15521992 0.062067633 -0.15330059 -233.71627 0 87400 -233.71627 -233.71627 0.0028905826 -0.081316974 -0.0066072729 0.096595995 -233.71627 0 87500 -233.71627 -233.71627 0.0044881155 0.004893217 0.0046594143 0.0039117151 -233.71627 0 87506 -233.71627 -233.71627 0.00053627029 -0.00081172877 -0.00067351565 0.0030940553 -233.71627 0 Loop time of 5.60717 on 1 procs for 415 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.716261083 -233.716265729 -233.716265729 Force two-norm initial, final = 0.0432939 1.33599e-05 Force max component initial, final = 0.0304779 6.75323e-06 Final line search alpha, max atom move = 1 6.75323e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0011 | 5.0011 | 5.0011 | 0.0 | 89.19 Neigh | 0.04604 | 0.04604 | 0.04604 | 0.0 | 0.82 Comm | 0.12452 | 0.12452 | 0.12452 | 0.0 | 2.22 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.01 Other | | 0.4344 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87506 -233.71326 -233.71326 3.1233003 -9.510231 7.3700312 11.510101 -233.71326 0 87600 -233.71326 -233.71326 0.06728219 -0.067205079 0.14790873 0.12114292 -233.71326 0 87700 -233.71326 -233.71326 0.024731936 0.0061499349 0.088324818 -0.020278945 -233.71326 0 87800 -233.71326 -233.71326 -0.017334115 -0.018304157 -0.0051969471 -0.028501241 -233.71326 0 87900 -233.71326 -233.71326 -5.7632885e-05 -0.00086236061 -0.0010569458 0.0017464077 -233.71326 0 88000 -233.71326 -233.71326 5.1279115e-08 -8.2119959e-08 -3.5982197e-07 5.9577927e-07 -233.71326 0 88100 -233.71326 -233.71326 -4.1903825e-09 7.7350696e-10 -1.2304079e-08 -1.0405759e-09 -233.71326 0 88139 -233.71326 -233.71326 -3.4058106e-09 5.4111087e-09 -9.0609768e-09 -6.5675637e-09 -233.71326 0 Loop time of 8.50542 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.713257001 -233.713261036 -233.713261036 Force two-norm initial, final = 0.0368693 2.82228e-11 Force max component initial, final = 0.0251228 1.97772e-11 Final line search alpha, max atom move = 1 1.97772e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6631 | 7.6631 | 7.6631 | 0.0 | 90.10 Neigh | 0.021628 | 0.021628 | 0.021628 | 0.0 | 0.25 Comm | 0.19713 | 0.19713 | 0.19713 | 0.0 | 2.32 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.021601 | 0.021601 | 0.021601 | 0.0 | 0.25 Other | | 0.6017 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 88139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88139 -233.71059 -233.71059 2.7811632 -8.3709955 6.5040595 10.210426 -233.71059 0 88200 -233.71059 -233.71059 0.86279757 1.3347331 0.44227561 0.81138397 -233.71059 0 88300 -233.71059 -233.71059 -0.0040546843 0.0013534795 8.1992868e-06 -0.013525732 -233.71059 0 88400 -233.71059 -233.71059 -0.0066952044 -0.0081769297 -0.0021421978 -0.0097664858 -233.71059 0 88500 -233.71059 -233.71059 5.0868606e-05 -0.00065590537 0.00094250851 -0.00013399733 -233.71059 0 88507 -233.71059 -233.71059 1.4957262e-05 -3.9230608e-05 7.6099018e-05 8.0033768e-06 -233.71059 0 Loop time of 4.97601 on 1 procs for 368 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.710587315 -233.710590529 -233.710590529 Force two-norm initial, final = 0.0325991 7.61658e-07 Force max component initial, final = 0.0222862 1.66101e-07 Final line search alpha, max atom move = 1 1.66101e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5042 | 4.5042 | 4.5042 | 0.0 | 90.52 Neigh | 0.023909 | 0.023909 | 0.023909 | 0.0 | 0.48 Comm | 0.15858 | 0.15858 | 0.15858 | 0.0 | 3.19 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.01 Other | | 0.2885 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 88507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88507 -233.70826 -233.70826 2.4333263 -7.2258478 5.6353432 8.8904837 -233.70826 0 88600 -233.70826 -233.70826 -0.30619764 -0.48739149 -0.021431486 -0.40976995 -233.70826 0 88700 -233.70826 -233.70826 -0.087015171 0.023704311 -0.016670389 -0.26807944 -233.70826 0 88800 -233.70826 -233.70826 -0.015302784 -0.013792233 -0.058656319 0.0265402 -233.70826 0 88900 -233.70826 -233.70826 -1.0020114e-05 3.7064079e-06 6.2541166e-05 -9.6307914e-05 -233.70826 0 88953 -233.70826 -233.70826 2.3368704e-05 -2.0104795e-06 3.5874702e-06 6.8529121e-05 -233.70826 0 Loop time of 6.01611 on 1 procs for 446 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.708257503 -233.708259974 -233.708259974 Force two-norm initial, final = 0.0282879 1.51146e-07 Force max component initial, final = 0.0194053 1.49579e-07 Final line search alpha, max atom move = 1 1.49579e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4379 | 5.4379 | 5.4379 | 0.0 | 90.39 Neigh | 0.018114 | 0.018114 | 0.018114 | 0.0 | 0.30 Comm | 0.10126 | 0.10126 | 0.10126 | 0.0 | 1.68 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.01 Other | | 0.4578 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 88953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88953 -233.70627 -233.70627 2.0801279 -6.0749082 4.7647345 7.5505574 -233.70627 0 89000 -233.70627 -233.70627 -0.013786418 0.018546856 -0.027693117 -0.032212993 -233.70627 0 89100 -233.70627 -233.70627 -0.0055283295 -0.0039514721 -0.022862989 0.010229473 -233.70627 0 89200 -233.70627 -233.70627 -0.0004574939 0.0016713531 -0.00072619997 -0.0023176348 -233.70627 0 89300 -233.70627 -233.70627 -0.00027133028 -0.00015250736 -0.00019585271 -0.00046563078 -233.70627 0 89400 -233.70627 -233.70627 -1.0387218e-06 -1.6808204e-07 3.7282027e-08 -2.9853655e-06 -233.70627 0 89464 -233.70627 -233.70627 -2.8195348e-08 -6.9533835e-07 2.6355162e-07 3.4720069e-07 -233.70627 0 Loop time of 6.87049 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.706272504 -233.706274328 -233.706274328 Force two-norm initial, final = 0.023938 1.80674e-09 Force max component initial, final = 0.0164808 1.51775e-09 Final line search alpha, max atom move = 1 1.51775e-09 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1623 | 6.1623 | 6.1623 | 0.0 | 89.69 Neigh | 0.0018039 | 0.0018039 | 0.0018039 | 0.0 | 0.03 Comm | 0.14579 | 0.14579 | 0.14579 | 0.0 | 2.12 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.02 Other | | 0.5593 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 89464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89464 -233.70464 -233.70464 1.7224178 -4.9192713 3.8928036 6.1937211 -233.70464 0 89500 -233.70464 -233.70464 0.12976091 0.1216601 0.064536547 0.20308609 -233.70464 0 89600 -233.70464 -233.70464 -0.01430848 0.013250723 -0.029458718 -0.026717444 -233.70464 0 89670 -233.70464 -233.70464 -0.00114399 0.004367148 -0.0073640162 -0.00043510173 -233.70464 0 Loop time of 2.77727 on 1 procs for 206 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.704636469 -233.704637747 -233.704637747 Force two-norm initial, final = 0.0195573 1.8972e-05 Force max component initial, final = 0.0135192 1.60737e-05 Final line search alpha, max atom move = 1 1.60737e-05 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5166 | 2.5166 | 2.5166 | 0.0 | 90.61 Neigh | 0.001765 | 0.001765 | 0.001765 | 0.0 | 0.06 Comm | 0.092601 | 0.092601 | 0.092601 | 0.0 | 3.33 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.02 Other | | 0.1658 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 89670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89670 -233.70335 -233.70335 1.3599738 -3.7554942 3.0124559 4.8229596 -233.70335 0 89700 -233.70335 -233.70335 -0.15329464 -0.090174901 -0.062065979 -0.30764304 -233.70335 0 89800 -233.70335 -233.70335 0.097937894 0.045167696 0.079816903 0.16882908 -233.70335 0 89900 -233.70335 -233.70335 -0.047085733 -0.042887349 -0.048051113 -0.050318737 -233.70335 0 90000 -233.70335 -233.70335 0.030332289 0.050639468 0.030933126 0.0094242743 -233.70335 0 90100 -233.70335 -233.70335 1.7268557e-05 8.0120302e-05 -2.9451292e-05 1.1366614e-06 -233.70335 0 90200 -233.70335 -233.70335 1.8295178e-05 2.5015368e-05 9.743074e-06 2.0127093e-05 -233.70335 0 90300 -233.70335 -233.70335 1.1000001e-07 -1.9109786e-08 3.8950833e-07 -4.0398503e-08 -233.70335 0 90400 -233.70335 -233.70335 -2.0102607e-08 -4.2618515e-08 3.5817435e-09 -2.127105e-08 -233.70335 0 90441 -233.70335 -233.70335 4.2335898e-09 6.928365e-09 3.8683571e-09 1.9040473e-09 -233.70335 0 Loop time of 10.3645 on 1 procs for 771 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.703352764 -233.703353599 -233.703353599 Force two-norm initial, final = 0.0151421 1.81541e-11 Force max component initial, final = 0.0105273 1.5123e-11 Final line search alpha, max atom move = 1 1.5123e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5822 | 9.5822 | 9.5822 | 0.0 | 92.45 Neigh | 0.022087 | 0.022087 | 0.022087 | 0.0 | 0.21 Comm | 0.15953 | 0.15953 | 0.15953 | 0.0 | 1.54 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.001569 | 0.001569 | 0.001569 | 0.0 | 0.02 Other | | 0.5988 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 90441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90441 -233.70245 -233.70245 -2.4925008 -10.161383 1.3675643 1.3163164 -233.70245 0 90500 -233.70245 -233.70245 0.00010156388 -0.0088891519 0.0020599468 0.0071338967 -233.70245 0 90592 -233.70245 -233.70245 -0.0018645852 0.0020298021 -0.00019204323 -0.0074315146 -233.70245 0 Loop time of 2.04718 on 1 procs for 151 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.702449291 -233.702449713 -233.702449713 Force two-norm initial, final = 0.0226458 1.83272e-05 Force max component initial, final = 0.0221798 1.6221e-05 Final line search alpha, max atom move = 1 1.6221e-05 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9136 | 1.9136 | 1.9136 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02857 | 0.02857 | 0.02857 | 0.0 | 1.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Other | | 0.1047 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90592 -233.70192 -233.70192 0.56405564 -1.5646785 1.2544949 2.0023505 -233.70192 0 90600 -233.70192 -233.70192 -1.4784641 -1.3250146 -2.4609057 -0.64947183 -233.70192 0 90700 -233.70192 -233.70192 -0.0084994489 0.0028508249 0.010257822 -0.038606994 -233.70192 0 90800 -233.70192 -233.70192 -0.013206821 -0.011347686 -0.024671844 -0.0036009335 -233.70192 0 90900 -233.70192 -233.70192 -0.0052622607 -0.0073466189 -0.0066291097 -0.0018110535 -233.70192 0 91000 -233.70192 -233.70192 -0.0001023659 0.0002499886 -0.00042408001 -0.0001330063 -233.70192 0 91100 -233.70192 -233.70192 -2.1229913e-07 3.6057787e-06 -3.3581208e-06 -8.8455526e-07 -233.70192 0 91179 -233.70192 -233.70192 5.7208925e-09 -5.269269e-09 9.8605551e-09 1.2571391e-08 -233.70192 0 Loop time of 7.87004 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 = -233.701915896 -233.701916176 -233.701916176 Force two-norm initial, final = 0.00640359 3.69374e-11 Force max component initial, final = 0.0043706 2.744e-11 Final line search alpha, max atom move = 1 2.744e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2955 | 7.2955 | 7.2955 | 0.0 | 92.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14529 | 0.14529 | 0.14529 | 0.0 | 1.85 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.01 Other | | 0.4279 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91179 -233.70176 -233.70176 1.8900103 3.6555545 0.98003813 1.0344382 -233.70176 0 91200 -233.70176 -233.70176 0.20118086 -0.13548834 0.028521541 0.71050937 -233.70176 0 91300 -233.70176 -233.70176 -0.020485158 -0.015914805 -0.023370794 -0.022169873 -233.70176 0 91400 -233.70176 -233.70176 -0.00022278578 0.0014412361 -0.00022650654 -0.0018830869 -233.70176 0 91500 -233.70176 -233.70176 0.00024004101 0.00032798952 0.00022575091 0.00016638261 -233.70176 0 91600 -233.70176 -233.70176 -1.0979177e-07 1.7676466e-07 -3.7566012e-07 -1.3047986e-07 -233.70176 0 91620 -233.70176 -233.70176 8.2979541e-10 1.3090955e-09 2.422331e-08 -2.304302e-08 -233.70176 0 Loop time of 5.94299 on 1 procs for 441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.70175973 -233.701759891 -233.701759891 Force two-norm initial, final = 0.008646 8.12255e-11 Force max component initial, final = 0.00797913 5.28735e-11 Final line search alpha, max atom move = 1 5.28735e-11 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4025 | 5.4025 | 5.4025 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13781 | 0.13781 | 0.13781 | 0.0 | 2.32 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.01 Other | | 0.4016 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91620 -233.70197 -233.70197 -1.9353679 -3.4648115 -1.1253788 -1.2159133 -233.70197 0 91700 -233.70197 -233.70197 0.078473427 0.12308228 0.14152505 -0.029187053 -233.70197 0 91800 -233.70197 -233.70197 -0.0015099582 -0.0014158841 -0.0015921596 -0.0015218308 -233.70197 0 91900 -233.70197 -233.70197 6.6116031e-05 6.8082459e-05 6.7957916e-05 6.2307718e-05 -233.70197 0 92000 -233.70197 -233.70197 -1.8112721e-08 -5.412449e-08 2.5479234e-07 -2.5500602e-07 -233.70197 0 92030 -233.70197 -233.70197 -1.4439637e-08 -4.3069469e-08 -3.1994722e-08 3.174528e-08 -233.70197 0 Loop time of 5.51969 on 1 procs for 410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701968292 -233.701968465 -233.701968465 Force two-norm initial, final = 0.0084757 3.16858e-10 Force max component initial, final = 0.00756282 9.40099e-11 Final line search alpha, max atom move = 1 9.40099e-11 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0708 | 5.0708 | 5.0708 | 0.0 | 91.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099623 | 0.099623 | 0.099623 | 0.0 | 1.80 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.01 Other | | 0.3483 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92030 -233.70255 -233.70255 -0.60485657 1.7702906 -1.3968181 -2.1880421 -233.70255 0 92100 -233.70255 -233.70255 0.046257629 0.064951559 0.0031867445 0.070634584 -233.70255 0 92200 -233.70255 -233.70255 -0.0076198223 -0.041809893 0.050664219 -0.031713793 -233.70255 0 92300 -233.70255 -233.70255 -0.032612342 -0.039091458 -0.043063499 -0.01568207 -233.70255 0 92400 -233.70255 -233.70255 9.5136077e-05 -0.00023370601 0.00047732801 4.1786228e-05 -233.70255 0 92500 -233.70255 -233.70255 3.9107764e-06 2.4487775e-06 3.8056515e-06 5.4779001e-06 -233.70255 0 92600 -233.70255 -233.70255 2.5662773e-10 -2.7256553e-08 4.1768219e-08 -1.3741784e-08 -233.70255 0 92654 -233.70255 -233.70255 -3.2225716e-10 1.1767039e-09 -1.5585862e-09 -5.8488919e-10 -233.70255 0 Loop time of 8.41924 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 = -233.702550246 -233.702550554 -233.702550554 Force two-norm initial, final = 0.00707555 7.11952e-12 Force max component initial, final = 0.00477593 3.40199e-12 Final line search alpha, max atom move = 1 3.40199e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8606 | 7.8606 | 7.8606 | 0.0 | 93.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15165 | 0.15165 | 0.15165 | 0.0 | 1.80 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 0.02 Other | | 0.4055 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92654 -233.70351 -233.70351 2.4364104 10.329705 -1.5129939 -1.5074796 -233.70351 0 92700 -233.70351 -233.70351 -0.036663002 -0.042797312 0.017066109 -0.084257805 -233.70351 0 92800 -233.70351 -233.70351 -0.00091996229 -0.0020717759 -0.0022073017 0.0015191907 -233.70351 0 92900 -233.70351 -233.70351 -0.00024426348 -3.7860705e-05 -0.00040972889 -0.00028520084 -233.70351 0 93000 -233.70351 -233.70351 -1.9834988e-05 -9.3029265e-07 -2.637816e-05 -3.2196513e-05 -233.70351 0 93100 -233.70351 -233.70351 6.2341665e-09 9.3783606e-09 2.8714766e-09 6.4526624e-09 -233.70351 0 93157 -233.70351 -233.70351 8.5562485e-10 7.7661167e-09 -6.5820857e-10 -4.5410336e-09 -233.70351 0 Loop time of 6.74191 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 = -233.703512855 -233.703513312 -233.703513312 Force two-norm initial, final = 0.0231124 2.01743e-11 Force max component initial, final = 0.022547 1.69512e-11 Final line search alpha, max atom move = 1 1.69512e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1479 | 6.1479 | 6.1479 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21839 | 0.21839 | 0.21839 | 0.0 | 3.24 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.01 Other | | 0.3745 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93157 -233.70484 -233.70484 -1.3979198 3.9597817 -3.1588458 -4.9946952 -233.70484 0 93200 -233.70485 -233.70485 0.17482654 -0.27413449 0.29566141 0.50295269 -233.70485 0 93300 -233.70485 -233.70485 -0.019238718 -0.015385024 -0.041659939 -0.00067119162 -233.70485 0 93400 -233.70485 -233.70485 -0.00018493864 -9.3148071e-05 0.00077945886 -0.0012411267 -233.70485 0 93500 -233.70485 -233.70485 -1.438504e-06 3.0847871e-06 -4.9294339e-06 -2.4708651e-06 -233.70485 0 93501 -233.70485 -233.70485 4.2989318e-06 -2.2517579e-06 -1.5879538e-05 3.1028091e-05 -233.70485 0 Loop time of 4.61847 on 1 procs for 344 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.70484419 -233.70484509 -233.70484509 Force two-norm initial, final = 0.0158038 7.66439e-08 Force max component initial, final = 0.0109022 6.77267e-08 Final line search alpha, max atom move = 1 6.77267e-08 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3251 | 4.3251 | 4.3251 | 0.0 | 93.65 Neigh | 0.001796 | 0.001796 | 0.001796 | 0.0 | 0.04 Comm | 0.059054 | 0.059054 | 0.059054 | 0.0 | 1.28 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.01 Other | | 0.2317 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 93501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93501 -233.70653 -233.70653 -1.7577791 5.1158676 -4.0294768 -6.3597281 -233.70653 0 93600 -233.70653 -233.70653 0.019534547 0.008967962 0.00035107645 0.049284602 -233.70653 0 93700 -233.70653 -233.70653 -0.040055103 -0.040492452 -0.058104897 -0.021567958 -233.70653 0 93800 -233.70653 -233.70653 -0.0013000206 -0.0012545683 -0.0079111206 0.0052656271 -233.70653 0 93900 -233.70653 -233.70653 6.1066886e-05 0.00033088075 -0.00015646006 8.779977e-06 -233.70653 0 94000 -233.70653 -233.70653 3.3373412e-06 3.9117337e-06 4.01554e-06 2.08475e-06 -233.70653 0 94100 -233.70653 -233.70653 8.010689e-08 6.6709598e-08 7.6829011e-08 9.678206e-08 -233.70653 0 94147 -233.70653 -233.70653 7.0325007e-10 1.1744231e-09 1.5073415e-09 -5.7201437e-10 -233.70653 0 Loop time of 8.69018 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 = -233.706527375 -233.706528733 -233.706528733 Force two-norm initial, final = 0.0201932 7.39314e-12 Force max component initial, final = 0.0138816 3.29014e-12 Final line search alpha, max atom move = 1 3.29014e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1218 | 8.1218 | 8.1218 | 0.0 | 93.46 Neigh | 0.0017898 | 0.0017898 | 0.0017898 | 0.0 | 0.02 Comm | 0.12424 | 0.12424 | 0.12424 | 0.0 | 1.43 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.00 Modify | 0.021687 | 0.021687 | 0.021687 | 0.0 | 0.25 Other | | 0.4204 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 94147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94147 -233.70856 -233.70856 -2.1136854 6.2673824 -4.8984472 -7.7099913 -233.70856 0 94200 -233.70856 -233.70856 0.0025265433 0.008094354 -0.0031859063 0.0026711823 -233.70856 0 94300 -233.70856 -233.70856 -0.0022792652 0.0092550641 -0.03422913 0.01813627 -233.70856 0 94400 -233.70856 -233.70856 -6.3030276e-05 -0.00021223265 -9.8617095e-05 0.00012175892 -233.70856 0 94500 -233.70856 -233.70856 -2.0058564e-06 1.2712673e-05 -1.2533434e-05 -6.196809e-06 -233.70856 0 94522 -233.70856 -233.70856 -1.6262236e-07 1.8520936e-05 -8.3944659e-06 -1.0614337e-05 -233.70856 0 Loop time of 5.06431 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.708558805 -233.708560725 -233.708560725 Force two-norm initial, final = 0.0245566 5.06205e-08 Force max component initial, final = 0.0168288 4.04256e-08 Final line search alpha, max atom move = 1 4.04256e-08 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6907 | 4.6907 | 4.6907 | 0.0 | 92.62 Neigh | 0.018078 | 0.018078 | 0.018078 | 0.0 | 0.36 Comm | 0.097493 | 0.097493 | 0.097493 | 0.0 | 1.93 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.01 Other | | 0.2572 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 94522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94522 -233.71093 -233.71093 -2.4647658 7.4133926 -5.7654876 -9.0422023 -233.71093 0 94600 -233.71094 -233.71094 -0.10969335 -0.019187264 0.007258894 -0.31715167 -233.71094 0 94700 -233.71094 -233.71094 -0.0031021773 -0.0077347087 0.0037094081 -0.0052812314 -233.71094 0 94800 -233.71094 -233.71094 -0.00066110534 -0.00017250446 -0.00072604518 -0.0010847664 -233.71094 0 94900 -233.71094 -233.71094 1.6842144e-05 2.2155406e-05 1.8204871e-05 1.0166155e-05 -233.71094 0 95000 -233.71094 -233.71094 1.5770391e-08 -8.7103078e-09 2.3346911e-08 3.2674569e-08 -233.71094 0 95093 -233.71094 -233.71094 7.7686945e-09 2.066324e-08 -6.1692701e-10 3.2597706e-09 -233.71094 0 Loop time of 7.71218 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.71093418 -233.710936762 -233.710936762 Force two-norm initial, final = 0.0288856 4.62941e-11 Force max component initial, final = 0.0197366 4.51013e-11 Final line search alpha, max atom move = 1 4.51013e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9028 | 6.9028 | 6.9028 | 0.0 | 89.51 Neigh | 0.019874 | 0.019874 | 0.019874 | 0.0 | 0.26 Comm | 0.21033 | 0.21033 | 0.21033 | 0.0 | 2.73 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.01 Other | | 0.5778 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 95093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95093 -233.71365 -233.71365 -2.810157 8.5528803 -6.6302169 -10.353134 -233.71365 0 95100 -233.71365 -233.71365 0.32227958 0.27011274 0.4688568 0.22786919 -233.71365 0 95200 -233.71365 -233.71365 0.063741562 0.028187746 0.054516284 0.10852066 -233.71365 0 95300 -233.71365 -233.71365 -0.08708903 -0.099452437 -0.13849487 -0.023319788 -233.71365 0 95400 -233.71365 -233.71365 -0.00095402373 0.02298521 -0.02304656 -0.0028007209 -233.71365 0 95500 -233.71365 -233.71365 0.0016889931 0.0007832895 0.0027108254 0.0015728644 -233.71365 0 95516 -233.71365 -233.71365 -8.3273016e-05 5.8294354e-05 -0.00013690757 -0.00017120583 -233.71365 0 Loop time of 5.74603 on 1 procs for 423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.7136484 -233.713651737 -233.713651737 Force two-norm initial, final = 0.0331724 3.53927e-06 Force max component initial, final = 0.0225979 7.65248e-07 Final line search alpha, max atom move = 1 7.65248e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2253 | 5.2253 | 5.2253 | 0.0 | 90.94 Neigh | 0.0035336 | 0.0035336 | 0.0035336 | 0.0 | 0.06 Comm | 0.1494 | 0.1494 | 0.1494 | 0.0 | 2.60 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.01 Other | | 0.3667 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 95516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95516 -233.7167 -233.7167 -3.1490675 9.6849728 -7.4924411 -11.639734 -233.7167 0 95600 -233.7167 -233.7167 0.0060049941 -0.05169013 0.059114549 0.010590563 -233.7167 0 95700 -233.7167 -233.7167 0.010817538 0.049294746 0.0049724326 -0.021814564 -233.7167 0 95800 -233.7167 -233.7167 0.00011757292 0.001085495 -0.0016079969 0.00087522058 -233.7167 0 95900 -233.7167 -233.7167 -0.00031576098 -0.00016782618 -0.00019876301 -0.00058069373 -233.7167 0 95947 -233.7167 -233.7167 -9.7539427e-07 -1.0271408e-06 -8.1001606e-07 -1.089026e-06 -233.7167 0 Loop time of 5.79186 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 = -233.71669555 -233.716699731 -233.716699731 Force two-norm initial, final = 0.0374106 3.71993e-09 Force max component initial, final = 0.0254059 2.37702e-09 Final line search alpha, max atom move = 1 2.37702e-09 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2697 | 5.2697 | 5.2697 | 0.0 | 90.98 Neigh | 0.019861 | 0.019861 | 0.019861 | 0.0 | 0.34 Comm | 0.14169 | 0.14169 | 0.14169 | 0.0 | 2.45 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.017186 | 0.017186 | 0.017186 | 0.0 | 0.30 Other | | 0.3433 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 95947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95947 -233.72008 -233.72008 -1.7816976 14.112144 -8.2006452 -11.256592 -233.72008 0 96000 -233.72009 -233.72009 -0.020174311 0.017354719 -0.089320319 0.011442668 -233.72009 0 96100 -233.72009 -233.72009 0.028360512 0.035952563 0.012997366 0.036131608 -233.72009 0 96200 -233.72009 -233.72009 0.0010673841 -0.0028108453 0.0030438582 0.0029691395 -233.72009 0 96300 -233.72009 -233.72009 -0.00069005353 -0.0016117697 0.0021735558 -0.0026319467 -233.72009 0 96400 -233.72009 -233.72009 -1.9923804e-07 -4.5903693e-06 -3.1943845e-06 7.1870396e-06 -233.72009 0 96465 -233.72009 -233.72009 -6.7485012e-10 -1.6024546e-08 2.144205e-08 -7.4420541e-09 -233.72009 0 Loop time of 6.97241 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.720083685 -233.720088469 -233.720088469 Force two-norm initial, final = 0.0438086 6.60973e-11 Force max component initial, final = 0.0308022 4.68013e-11 Final line search alpha, max atom move = 1 4.68013e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3431 | 6.3431 | 6.3431 | 0.0 | 90.97 Neigh | 0.068324 | 0.068324 | 0.068324 | 0.0 | 0.98 Comm | 0.24032 | 0.24032 | 0.24032 | 0.0 | 3.45 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.02 Other | | 0.3195 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 96465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96465 -233.72379 -233.72379 -3.8326801 11.868444 -9.2085669 -14.157918 -233.72379 0 96500 -233.7238 -233.7238 -0.11280971 0.4731861 -0.43759172 -0.37402353 -233.7238 0 96600 -233.7238 -233.7238 0.12680868 0.21190237 0.047332391 0.12119126 -233.7238 0 96700 -233.7238 -233.7238 0.0012368895 0.0013383013 0.0025439851 -0.00017161796 -233.7238 0 96701 -233.7238 -233.7238 -7.1337015e-05 -0.00014541355 -0.00019211193 0.00012351443 -233.7238 0 Loop time of 3.20764 on 1 procs for 236 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.723792429 -233.723798541 -233.723798541 Force two-norm initial, final = 0.0456935 1.93415e-06 Force max component initial, final = 0.030902 4.19316e-07 Final line search alpha, max atom move = 1 4.19316e-07 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8896 | 2.8896 | 2.8896 | 0.0 | 90.08 Neigh | 0.044031 | 0.044031 | 0.044031 | 0.0 | 1.37 Comm | 0.090767 | 0.090767 | 0.090767 | 0.0 | 2.83 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.01 Other | | 0.1827 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 96701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96701 -233.72781 -233.72781 -4.1460265 12.972234 -10.060344 -15.34997 -233.72781 0 96800 -233.72782 -233.72782 0.085879641 -0.071059176 0.28305964 0.045638456 -233.72782 0 96900 -233.72782 -233.72782 0.0089090655 0.022016177 -0.0011579644 0.0058689835 -233.72782 0 97000 -233.72782 -233.72782 0.0018592821 0.0015767867 0.0038629849 0.00013807462 -233.72782 0 97100 -233.72782 -233.72782 -5.8442864e-05 -5.9849115e-05 -5.6087808e-05 -5.9391668e-05 -233.72782 0 97200 -233.72782 -233.72782 -1.9470428e-09 3.6229444e-07 -7.2994389e-07 3.6180833e-07 -233.72782 0 97300 -233.72782 -233.72782 7.2038951e-10 8.8190078e-11 2.7846352e-09 -7.1165675e-10 -233.72782 0 97302 -233.72782 -233.72782 2.9925531e-10 3.3601513e-10 -1.5006889e-10 7.1181968e-10 -233.72782 0 Loop time of 8.13549 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.727811323 -233.727818493 -233.727818493 Force two-norm initial, final = 0.0497412 2.56458e-12 Force max component initial, final = 0.0335035 1.55366e-12 Final line search alpha, max atom move = 1 1.55366e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2856 | 7.2856 | 7.2856 | 0.0 | 89.55 Neigh | 0.025776 | 0.025776 | 0.025776 | 0.0 | 0.32 Comm | 0.21208 | 0.21208 | 0.21208 | 0.0 | 2.61 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.00 Modify | 0.017542 | 0.017542 | 0.017542 | 0.0 | 0.22 Other | | 0.5942 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 97302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97302 -233.73213 -233.73213 -4.4490664 14.064573 -10.907427 -16.504345 -233.73213 0 97400 -233.73214 -233.73214 0.12632365 0.10924076 -0.0082802559 0.27801045 -233.73214 0 97500 -233.73214 -233.73214 0.16143822 0.089917166 0.29367087 0.10072662 -233.73214 0 97600 -233.73214 -233.73214 0.079727949 0.17653827 0.13601432 -0.073368736 -233.73214 0 97700 -233.73214 -233.73214 -0.0042263871 0.0092152032 -0.0073910958 -0.014503269 -233.73214 0 97800 -233.73214 -233.73214 0.0030197564 0.003891397 0.0037207918 0.0014470805 -233.73214 0 97900 -233.73214 -233.73214 0.0006407923 -0.0027865889 0.0019531263 0.0027558395 -233.73214 0 97916 -233.73214 -233.73214 -0.0013413005 0.00029534887 -0.0012958716 -0.0030233788 -233.73214 0 Loop time of 8.30329 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.732130721 -233.732139007 -233.732139007 Force two-norm initial, final = 0.0537126 8.50806e-06 Force max component initial, final = 0.0360227 6.59893e-06 Final line search alpha, max atom move = 1 6.59893e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6653 | 7.6653 | 7.6653 | 0.0 | 92.32 Neigh | 0.029311 | 0.029311 | 0.029311 | 0.0 | 0.35 Comm | 0.28981 | 0.28981 | 0.28981 | 0.0 | 3.49 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.01 Other | | 0.3174 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27965 ave 27965 max 27965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27965 Ave neighs/atom = 241.078 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 : 97916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97916 -233.73674 -233.73674 -4.7424283 15.144186 -11.751222 -17.620248 -233.73674 0 98000 -233.73675 -233.73675 0.7130652 0.52659837 1.6930713 -0.080474114 -233.73675 0 98100 -233.73675 -233.73675 0.028481894 -0.028927404 0.088525385 0.025847701 -233.73675 0 98200 -233.73675 -233.73675 0.0075575055 0.0074893069 0.0099268422 0.0052563675 -233.73675 0 98300 -233.73675 -233.73675 -3.3948245e-07 -1.00852e-06 3.3119517e-06 -3.321879e-06 -233.73675 0 98400 -233.73675 -233.73675 4.0933949e-09 9.0698537e-09 6.3096648e-09 -3.0993337e-09 -233.73675 0 98500 -233.73675 -233.73675 -1.8126157e-09 8.5989067e-10 -1.3096798e-09 -4.9880581e-09 -233.73675 0 98545 -233.73675 -233.73675 -2.7777204e-09 -9.7125633e-10 -1.2901986e-09 -6.0717063e-09 -233.73675 0 Loop time of 8.50499 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.736740424 -233.736749867 -233.736749867 Force two-norm initial, final = 0.0576061 1.46975e-11 Force max component initial, final = 0.0384579 1.32522e-11 Final line search alpha, max atom move = 1 1.32522e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.399 | 7.399 | 7.399 | 0.0 | 87.00 Neigh | 0.085652 | 0.085652 | 0.085652 | 0.0 | 1.01 Comm | 0.16885 | 0.16885 | 0.16885 | 0.0 | 1.99 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.042063 | 0.042063 | 0.042063 | 0.0 | 0.49 Other | | 0.8092 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27967 ave 27967 max 27967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27967 Ave neighs/atom = 241.095 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 : 98545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98545 -233.74163 -233.74163 -5.0210686 16.209121 -12.587124 -18.685203 -233.74163 0 98600 -233.74164 -233.74164 0.11589782 -0.57572375 1.020907 -0.097489795 -233.74164 0 98700 -233.74164 -233.74164 0.015133185 0.10119547 0.056491527 -0.11228745 -233.74164 0 98800 -233.74164 -233.74164 0.018606068 0.01871643 -0.016580044 0.053681818 -233.74164 0 98900 -233.74164 -233.74164 0.018952516 0.016065033 0.017626377 0.023166138 -233.74164 0 99000 -233.74164 -233.74164 -4.3191007e-07 -8.6503864e-08 -1.1857017e-06 -2.3524613e-08 -233.74164 0 99100 -233.74164 -233.74164 -3.4171571e-09 -7.4381033e-09 -9.5727571e-09 6.7593892e-09 -233.74164 0 99124 -233.74164 -233.74164 -4.507418e-09 -3.6385082e-09 -7.0111668e-09 -2.8725791e-09 -233.74164 0 Loop time of 7.8176 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 = -233.741629308 -233.741639939 -233.741639939 Force two-norm initial, final = 0.0613968 2.32993e-11 Force max component initial, final = 0.0407818 1.53024e-11 Final line search alpha, max atom move = 1 1.53024e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.946 | 6.946 | 6.946 | 0.0 | 88.85 Neigh | 0.047921 | 0.047921 | 0.047921 | 0.0 | 0.61 Comm | 0.23956 | 0.23956 | 0.23956 | 0.0 | 3.06 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.01 Other | | 0.5827 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27971 ave 27971 max 27971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27971 Ave neighs/atom = 241.129 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 : 99124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99124 -233.74679 -233.74679 -5.2880523 17.259021 -13.418468 -19.70471 -233.74679 0 99200 -233.7468 -233.7468 0.34589938 0.4596421 0.23850833 0.33954772 -233.7468 0 99300 -233.7468 -233.7468 0.23143466 -0.13157177 0.69126397 0.13461178 -233.7468 0 99400 -233.7468 -233.7468 0.39813918 -0.20281058 0.75728491 0.63994321 -233.7468 0 99500 -233.7468 -233.7468 0.0045284134 0.0018180958 0.0090739089 0.0026932354 -233.7468 0 99600 -233.7468 -233.7468 -4.9860044e-07 1.6886054e-06 1.0690538e-06 -4.2534605e-06 -233.7468 0 99700 -233.7468 -233.7468 5.5666433e-09 4.4271296e-09 2.5993263e-08 -1.3720463e-08 -233.7468 0 99716 -233.7468 -233.7468 4.0683852e-09 5.2511532e-09 1.3316279e-09 5.6223746e-09 -233.7468 0 Loop time of 8.03768 on 1 procs for 592 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 = -233.746785313 -233.746797153 -233.746797153 Force two-norm initial, final = 0.0650957 1.914e-11 Force max component initial, final = 0.0430064 1.22712e-11 Final line search alpha, max atom move = 1 1.22712e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0005 | 7.0005 | 7.0005 | 0.0 | 87.10 Neigh | 0.043429 | 0.043429 | 0.043429 | 0.0 | 0.54 Comm | 0.22841 | 0.22841 | 0.22841 | 0.0 | 2.84 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.021579 | 0.021579 | 0.021579 | 0.0 | 0.27 Other | | 0.7436 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27971 ave 27971 max 27971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27971 Ave neighs/atom = 241.129 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 : 99716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99716 -233.7522 -233.7522 -5.5410649 18.292295 -14.243366 -20.672124 -233.7522 0 99800 -233.75221 -233.75221 0.002213018 0.016463567 0.017030553 -0.026855066 -233.75221 0 99900 -233.75221 -233.75221 -0.016944606 0.017113933 -0.020894066 -0.047053685 -233.75221 0 100000 -233.75221 -233.75221 -2.2319849e-06 -2.7973297e-06 -1.759582e-05 1.3697195e-05 -233.75221 0 100100 -233.75221 -233.75221 -8.6041873e-08 4.1506374e-07 -1.2427629e-06 5.6957357e-07 -233.75221 0 100200 -233.75221 -233.75221 2.4440115e-08 2.5128768e-08 4.0431176e-08 7.7604002e-09 -233.75221 0 100268 -233.75221 -233.75221 -3.6160156e-10 7.6448082e-10 -6.7909592e-09 4.9416737e-09 -233.75221 0 Loop time of 7.46917 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.752195419 -233.752208476 -233.752208476 Force two-norm initial, final = 0.0686896 1.87791e-11 Force max component initial, final = 0.0451172 1.48214e-11 Final line search alpha, max atom move = 1 1.48214e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5673 | 6.5673 | 6.5673 | 0.0 | 87.93 Neigh | 0.063665 | 0.063665 | 0.063665 | 0.0 | 0.85 Comm | 0.3405 | 0.3405 | 0.3405 | 0.0 | 4.56 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.01 Other | | 0.4964 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27971 ave 27971 max 27971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27971 Ave neighs/atom = 241.129 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 : 100268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100268 -233.75785 -233.75785 -5.7791202 19.307595 -15.061184 -21.583771 -233.75785 0 100300 -233.75786 -233.75786 -0.75026501 -0.47589451 -1.5809431 -0.19395743 -233.75786 0 100400 -233.75786 -233.75786 -0.51613041 -0.84019799 -0.1981888 -0.51000444 -233.75786 0 100500 -233.75786 -233.75786 -0.090584609 -0.30002935 0.015208332 0.013067194 -233.75786 0 100600 -233.75786 -233.75786 -0.058667585 0.2282237 -0.17273613 -0.23149032 -233.75786 0 100700 -233.75786 -233.75786 -0.030904341 -0.054157597 0.0054302885 -0.043985714 -233.75786 0 100800 -233.75786 -233.75786 -0.0018234477 0.0012589272 -0.0079989016 0.0012696312 -233.75786 0 100900 -233.75786 -233.75786 -1.2464312e-05 -7.4565365e-05 -9.5658761e-06 4.6738304e-05 -233.75786 0 101000 -233.75786 -233.75786 -2.4192744e-09 4.1282472e-07 3.5724303e-07 -7.7732557e-07 -233.75786 0 101100 -233.75786 -233.75786 1.8087875e-08 1.9234819e-08 1.1672284e-08 2.3356522e-08 -233.75786 0 101200 -233.75786 -233.75786 -1.9491628e-09 -2.6652091e-09 -3.261163e-09 7.8883697e-11 -233.75786 0 101258 -233.75786 -233.75786 2.556583e-09 -8.7938123e-10 6.9194148e-09 1.6297154e-09 -233.75786 0 Loop time of 13.4681 on 1 procs for 990 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 = -233.757845629 -233.757859897 -233.757859897 Force two-norm initial, final = 0.0721712 1.57283e-11 Force max component initial, final = 0.0471062 1.51016e-11 Final line search alpha, max atom move = 1 1.51016e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.467 | 12.467 | 12.467 | 0.0 | 92.56 Neigh | 0.051561 | 0.051561 | 0.051561 | 0.0 | 0.38 Comm | 0.2863 | 0.2863 | 0.2863 | 0.0 | 2.13 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.022315 | 0.022315 | 0.022315 | 0.0 | 0.17 Other | | 0.6408 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27971 ave 27971 max 27971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27971 Ave neighs/atom = 241.129 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 : 101258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101258 -233.76373 -233.76373 -7.7400563 19.242501 -18.34953 -24.11314 -233.76373 0 101300 -233.76375 -233.76375 0.074229292 -1.5282595 -0.058068257 1.8090156 -233.76375 0 101400 -233.76375 -233.76375 0.040079544 0.058970346 0.024048435 0.037219851 -233.76375 0 101462 -233.76375 -233.76375 0.00084626622 -0.0032162823 6.7110439e-05 0.0056879705 -233.76375 0 Loop time of 2.78502 on 1 procs for 204 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.763729923 -233.763746737 -233.763746737 Force two-norm initial, final = 0.0792928 1.49131e-05 Force max component initial, final = 0.0526258 1.24138e-05 Final line search alpha, max atom move = 1 1.24138e-05 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4532 | 2.4532 | 2.4532 | 0.0 | 88.08 Neigh | 0.043906 | 0.043906 | 0.043906 | 0.0 | 1.58 Comm | 0.031827 | 0.031827 | 0.031827 | 0.0 | 1.14 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.02 Other | | 0.2556 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27987 ave 27987 max 27987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27987 Ave neighs/atom = 241.267 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101462 -233.76983 -233.76983 -6.2239121 21.276727 -16.70537 -23.243093 -233.76983 0 101500 -233.76984 -233.76984 -0.38592551 -0.68202325 -0.12598147 -0.34977182 -233.76984 0 101600 -233.76984 -233.76984 0.23914373 0.29170139 0.65152641 -0.22579662 -233.76984 0 101700 -233.76984 -233.76984 0.013416014 -0.081348009 0.0061738711 0.11542218 -233.76984 0 101800 -233.76984 -233.76984 0.0040282608 0.018621498 -0.022616957 0.016080241 -233.76984 0 101900 -233.76984 -233.76984 0.00100264 0.0012753325 0.000485708 0.0012468794 -233.76984 0 102000 -233.76984 -233.76984 1.3476632e-07 -1.4283328e-08 3.9712255e-07 2.1459747e-08 -233.76984 0 102100 -233.76984 -233.76984 -5.0909431e-10 -9.8293424e-09 3.8985261e-09 4.4035333e-09 -233.76984 0 102156 -233.76984 -233.76984 4.3865868e-10 1.1297051e-09 6.0797515e-11 1.2547339e-10 -233.76984 0 Loop time of 9.351 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 = -233.769827232 -233.769843869 -233.769843869 Force two-norm initial, final = 0.078825 3.33352e-12 Force max component initial, final = 0.050726 2.46536e-12 Final line search alpha, max atom move = 1 2.46536e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4964 | 8.4964 | 8.4964 | 0.0 | 90.86 Neigh | 0.065947 | 0.065947 | 0.065947 | 0.0 | 0.71 Comm | 0.1802 | 0.1802 | 0.1802 | 0.0 | 1.93 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.021869 | 0.021869 | 0.021869 | 0.0 | 0.23 Other | | 0.5863 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27987 ave 27987 max 27987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27987 Ave neighs/atom = 241.267 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 : 102156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102156 -233.77612 -233.77612 -6.4120763 22.232967 -17.498248 -23.970948 -233.77612 0 102200 -233.77613 -233.77613 -4.1820815 -0.2146314 -6.8507937 -5.4808193 -233.77613 0 102300 -233.77613 -233.77613 0.2084563 0.33447985 0.080264309 0.21062476 -233.77613 0 102400 -233.77613 -233.77613 0.0463299 -0.074961192 0.021845558 0.19210534 -233.77613 0 102500 -233.77613 -233.77613 0.0083999386 -0.00136796 0.025846535 0.00072124049 -233.77613 0 102600 -233.77613 -233.77613 0.00011567758 0.0011545593 -0.0010400191 0.0002324925 -233.77613 0 102700 -233.77613 -233.77613 2.7912682e-06 2.8332284e-06 2.2062308e-06 3.3343454e-06 -233.77613 0 102800 -233.77613 -233.77613 -1.5953153e-07 -1.0237458e-07 -3.1171886e-07 -6.4501148e-08 -233.77613 0 102900 -233.77613 -233.77613 -6.3754496e-10 -5.6892099e-10 -5.4793536e-10 -7.9577852e-10 -233.77613 0 103000 -233.77613 -233.77613 2.8172145e-10 9.8330871e-10 1.7339627e-10 -3.1154065e-10 -233.77613 0 103050 -233.77613 -233.77613 6.7140094e-10 3.9331131e-10 8.7551381e-10 7.453777e-10 -233.77613 0 Loop time of 12.1236 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 = -233.776115361 -233.776133116 -233.776133116 Force two-norm initial, final = 0.0819396 3.71884e-12 Force max component initial, final = 0.0523137 1.91072e-12 Final line search alpha, max atom move = 1 1.91072e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.692 | 10.692 | 10.692 | 0.0 | 88.19 Neigh | 0.092551 | 0.092551 | 0.092551 | 0.0 | 0.76 Comm | 0.26528 | 0.26528 | 0.26528 | 0.0 | 2.19 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.001853 | 0.001853 | 0.001853 | 0.0 | 0.02 Other | | 1.071 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27971 ave 27971 max 27971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27971 Ave neighs/atom = 241.129 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 : 103050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103050 -233.78258 -233.78258 -6.5803771 23.162082 -18.281011 -24.622202 -233.78258 0 103100 -233.7826 -233.7826 0.011566325 0.44862395 0.39318832 -0.8071133 -233.7826 0 103200 -233.7826 -233.7826 -0.038728038 -0.39625583 -0.90174525 1.181817 -233.7826 0 103300 -233.7826 -233.7826 -0.025035394 -0.0083525855 -0.0054061413 -0.061347455 -233.7826 0 103400 -233.7826 -233.7826 -0.0060644087 -0.015614068 -0.0024272139 -0.00015194412 -233.7826 0 103500 -233.7826 -233.7826 -2.3004052e-05 0.00016194228 -0.00021385654 -1.7097899e-05 -233.7826 0 103600 -233.7826 -233.7826 -1.3169449e-08 -3.0467511e-08 1.4787193e-08 -2.3828028e-08 -233.7826 0 103700 -233.7826 -233.7826 -1.650631e-09 -5.239195e-09 -2.9208098e-09 3.208112e-09 -233.7826 0 103747 -233.7826 -233.7826 -5.7955142e-10 -4.5591213e-10 -1.1400143e-09 -1.4272784e-10 -233.7826 0 Loop time of 9.39181 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.782577532 -233.782596342 -233.782596342 Force two-norm initial, final = 0.0849006 3.59466e-12 Force max component initial, final = 0.0537341 2.48792e-12 Final line search alpha, max atom move = 1 2.48792e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5601 | 8.5601 | 8.5601 | 0.0 | 91.14 Neigh | 0.069577 | 0.069577 | 0.069577 | 0.0 | 0.74 Comm | 0.23811 | 0.23811 | 0.23811 | 0.0 | 2.54 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.01 Other | | 0.5224 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27983 ave 27983 max 27983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27983 Ave neighs/atom = 241.233 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 : 103747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103747 -233.78919 -233.78919 -6.728619 24.065639 -19.052847 -25.198648 -233.78919 0 103800 -233.78921 -233.78921 -0.13843348 0.28729294 -0.31138531 -0.39120807 -233.78921 0 103900 -233.78921 -233.78921 -0.0056315354 0.088980118 -0.05050628 -0.055368443 -233.78921 0 104000 -233.78921 -233.78921 -0.0021402082 -0.0023409352 -0.0019973891 -0.0020823004 -233.78921 0 104100 -233.78921 -233.78921 -0.0018131784 -0.0013152905 -0.0041197218 -4.5230729e-06 -233.78921 0 104200 -233.78921 -233.78921 -3.3370946e-08 -4.0160719e-08 -3.4463592e-08 -2.5488525e-08 -233.78921 0 104300 -233.78921 -233.78921 -2.6337596e-09 8.7638168e-10 3.755764e-09 -1.2533424e-08 -233.78921 0 104400 -233.78921 -233.78921 -3.5549864e-09 -4.959048e-09 2.9086461e-09 -8.6145574e-09 -233.78921 0 104401 -233.78921 -233.78921 5.2665278e-10 -1.5561385e-08 3.3252301e-09 1.3816113e-08 -233.78921 0 Loop time of 8.84685 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.789194542 -233.789214331 -233.789214331 Force two-norm initial, final = 0.087713 4.6982e-11 Force max component initial, final = 0.0549912 3.39579e-11 Final line search alpha, max atom move = 1 3.39579e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8667 | 7.8667 | 7.8667 | 0.0 | 88.92 Neigh | 0.10832 | 0.10832 | 0.10832 | 0.0 | 1.22 Comm | 0.15027 | 0.15027 | 0.15027 | 0.0 | 1.70 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.01 Other | | 0.72 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27983 ave 27983 max 27983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27983 Ave neighs/atom = 241.233 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 : 104401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104401 -233.79595 -233.79595 -6.8557596 24.941945 -19.812837 -25.696387 -233.79595 0 104500 -233.79597 -233.79597 -0.033368353 -0.081743909 -0.26053097 0.24216982 -233.79597 0 104563 -233.79597 -233.79597 -0.00013446591 0.0015006464 -0.0014958556 -0.00040818849 -233.79597 0 Loop time of 2.26546 on 1 procs for 162 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.795946101 -233.79596678 -233.79596678 Force two-norm initial, final = 0.0903696 5.82644e-06 Force max component initial, final = 0.0560765 3.27463e-06 Final line search alpha, max atom move = 1 3.27463e-06 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9568 | 1.9568 | 1.9568 | 0.0 | 86.37 Neigh | 0.069536 | 0.069536 | 0.069536 | 0.0 | 3.07 Comm | 0.091313 | 0.091313 | 0.091313 | 0.0 | 4.03 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.01 Other | | 0.1474 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27975 ave 27975 max 27975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27975 Ave neighs/atom = 241.164 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 : 104563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104563 -233.80283 -233.80283 -6.9889205 27.600989 -22.419918 -26.147833 -233.80283 0 104600 -233.80285 -233.80285 0.24888508 0.11809574 0.40892155 0.21963795 -233.80285 0 104700 -233.80285 -233.80285 -0.080445223 -0.04948766 -0.38938956 0.19754156 -233.80285 0 104800 -233.80285 -233.80285 0.005414925 0.0054140669 0.0056438808 0.0051868274 -233.80285 0 104900 -233.80285 -233.80285 -1.642976e-05 7.7884712e-05 4.9833265e-05 -0.00017700726 -233.80285 0 104913 -233.80285 -233.80285 -0.0007381419 0.00011502207 3.1557781e-05 -0.0023610055 -233.80285 0 Loop time of 4.85483 on 1 procs for 350 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.802827474 -233.802849355 -233.802849355 Force two-norm initial, final = 0.0973374 5.56088e-06 Force max component initial, final = 0.0602319 5.15233e-06 Final line search alpha, max atom move = 1 5.15233e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2682 | 4.2682 | 4.2682 | 0.0 | 87.92 Neigh | 0.14413 | 0.14413 | 0.14413 | 0.0 | 2.97 Comm | 0.073373 | 0.073373 | 0.073373 | 0.0 | 1.51 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.01 Other | | 0.3683 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27996 ave 27996 max 27996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27996 Ave neighs/atom = 241.345 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 : 104913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104913 -233.80981 -233.80981 -7.0885715 26.561955 -21.333442 -26.494227 -233.80981 0 105000 -233.80983 -233.80983 0.090276308 0.16014397 0.33275872 -0.22207377 -233.80983 0 105100 -233.80983 -233.80983 -0.089679989 -0.082568907 -0.1490225 -0.03744856 -233.80983 0 105200 -233.80983 -233.80983 0.052934358 0.068320183 0.050418638 0.040064253 -233.80983 0 105300 -233.80983 -233.80983 0.0043181773 0.0065988315 0.0022830516 0.0040726489 -233.80983 0 105400 -233.80983 -233.80983 -1.560571e-05 -2.4517548e-06 -1.0817397e-05 -3.3547977e-05 -233.80983 0 105482 -233.80983 -233.80983 1.7078753e-08 -9.3967361e-09 3.5115913e-08 2.5517083e-08 -233.80983 0 Loop time of 7.75665 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.809810202 -233.809832388 -233.809832388 Force two-norm initial, final = 0.0952449 1.57142e-10 Force max component initial, final = 0.0579635 7.66309e-11 Final line search alpha, max atom move = 1 7.66309e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0313 | 7.0313 | 7.0313 | 0.0 | 90.65 Neigh | 0.094725 | 0.094725 | 0.094725 | 0.0 | 1.22 Comm | 0.20281 | 0.20281 | 0.20281 | 0.0 | 2.61 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.021569 | 0.021569 | 0.021569 | 0.0 | 0.28 Other | | 0.4061 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27997 ave 27997 max 27997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27997 Ave neighs/atom = 241.353 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 : 105482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105482 -233.81686 -233.81686 -7.1452367 27.346304 -22.05213 -26.729884 -233.81686 0 105500 -233.81688 -233.81688 0.37701215 -0.0071297181 1.310279 -0.17211279 -233.81688 0 105600 -233.81688 -233.81688 -0.43245339 -0.54032517 -0.70097098 -0.056064023 -233.81688 0 105700 -233.81688 -233.81688 -0.25988752 -1.7206219 0.50995154 0.43100785 -233.81688 0 105800 -233.81688 -233.81688 -0.047244575 -0.14821525 0.079569203 -0.073087675 -233.81688 0 105900 -233.81688 -233.81688 0.016191598 0.0041439166 -0.0055867973 0.050017673 -233.81688 0 106000 -233.81688 -233.81688 1.7992552e-05 2.1986045e-05 9.7843741e-06 2.2207237e-05 -233.81688 0 106100 -233.81688 -233.81688 9.8473758e-09 8.0501434e-07 -6.9518131e-07 -8.0290902e-08 -233.81688 0 106200 -233.81688 -233.81688 2.3592969e-08 8.9671225e-09 3.6048214e-08 2.5763571e-08 -233.81688 0 106252 -233.81688 -233.81688 -1.5262786e-09 -1.5073809e-09 -3.9193954e-09 8.4794034e-10 -233.81688 0 Loop time of 10.4306 on 1 procs for 770 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.81685953 -233.816883516 -233.816883516 Force two-norm initial, final = 0.0973901 9.68632e-12 Force max component initial, final = 0.059674 8.55284e-12 Final line search alpha, max atom move = 1 8.55284e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4206 | 9.4206 | 9.4206 | 0.0 | 90.32 Neigh | 0.063909 | 0.063909 | 0.063909 | 0.0 | 0.61 Comm | 0.25449 | 0.25449 | 0.25449 | 0.0 | 2.44 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.021993 | 0.021993 | 0.021993 | 0.0 | 0.21 Other | | 0.6693 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27997 ave 27997 max 27997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27997 Ave neighs/atom = 241.353 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 : 106252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106252 -233.82396 -233.82396 -7.1843546 28.106847 -22.766555 -26.893356 -233.82396 0 106300 -233.82398 -233.82398 0.088008518 -0.078336729 0.4544154 -0.11205312 -233.82398 0 106400 -233.82398 -233.82398 0.22173871 0.10438566 0.13829904 0.42253144 -233.82398 0 106500 -233.82398 -233.82398 -0.011493724 -0.048534462 -0.047935938 0.061989227 -233.82398 0 106600 -233.82398 -233.82398 0.003338015 -0.046547344 0.014801645 0.041759744 -233.82398 0 106700 -233.82398 -233.82398 -0.00011554662 -6.0671274e-05 -0.00011438424 -0.00017158433 -233.82398 0 106800 -233.82398 -233.82398 -2.3740277e-05 -3.1086435e-05 -3.6051512e-05 -4.0828832e-06 -233.82398 0 106900 -233.82398 -233.82398 -1.2638883e-05 -1.1449676e-05 -1.4202609e-05 -1.2264365e-05 -233.82398 0 107000 -233.82398 -233.82398 -3.6858548e-09 2.5211772e-08 -2.2420836e-08 -1.3848501e-08 -233.82398 0 107011 -233.82398 -233.82398 1.7965581e-09 6.1490272e-10 1.2385708e-08 -7.6109367e-09 -233.82398 0 Loop time of 10.276 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.823957524 -233.823980687 -233.823980687 Force two-norm initial, final = 0.0994093 3.43771e-11 Force max component initial, final = 0.0613323 2.70274e-11 Final line search alpha, max atom move = 1 2.70274e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2353 | 9.2353 | 9.2353 | 0.0 | 89.87 Neigh | 0.06976 | 0.06976 | 0.06976 | 0.0 | 0.68 Comm | 0.12304 | 0.12304 | 0.12304 | 0.0 | 1.20 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.001492 | 0.001492 | 0.001492 | 0.0 | 0.01 Other | | 0.8461 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27989 ave 27989 max 27989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27989 Ave neighs/atom = 241.284 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 : 107011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107011 -233.83107 -233.83107 -7.1902244 28.820375 -23.452156 -26.938892 -233.83107 0 107100 -233.83109 -233.83109 -0.17934786 -0.1698574 -0.10419707 -0.2639891 -233.83109 0 107200 -233.83109 -233.83109 0.14551218 0.13267663 0.20798136 0.095878539 -233.83109 0 107300 -233.83109 -233.83109 0.0058091723 0.014026359 0.02413022 -0.020729062 -233.83109 0 107332 -233.83109 -233.83109 -0.0016185314 -0.0017239413 -0.0030097823 -0.00012187071 -233.83109 0 Loop time of 4.41003 on 1 procs for 321 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 = -233.831070724 -233.831094149 -233.831094149 Force two-norm initial, final = 0.101188 1.39395e-05 Force max component initial, final = 0.0628883 6.56768e-06 Final line search alpha, max atom move = 1 6.56768e-06 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0174 | 4.0174 | 4.0174 | 0.0 | 91.10 Neigh | 0.067358 | 0.067358 | 0.067358 | 0.0 | 1.53 Comm | 0.055123 | 0.055123 | 0.055123 | 0.0 | 1.25 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.021024 | 0.021024 | 0.021024 | 0.0 | 0.48 Other | | 0.249 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27997 ave 27997 max 27997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27997 Ave neighs/atom = 241.353 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 : 107332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107332 -233.83817 -233.83817 -7.1704904 29.493705 -24.122421 -26.882755 -233.83817 0 107400 -233.8382 -233.8382 -0.82175597 -1.3828644 0.62904121 -1.7114448 -233.8382 0 107500 -233.8382 -233.8382 -0.78562647 -1.192281 -0.32479351 -0.83980492 -233.8382 0 107600 -233.8382 -233.8382 0.054922498 -0.025276583 0.57314468 -0.38310061 -233.8382 0 107700 -233.8382 -233.8382 0.041620688 0.39792848 0.29825559 -0.57132201 -233.8382 0 107800 -233.8382 -233.8382 5.3632225e-05 5.1156915e-05 -0.0001720088 0.00028174857 -233.8382 0 107836 -233.8382 -233.8382 -0.00028158244 -0.00063028085 -0.00051520694 0.00030074048 -233.8382 0 Loop time of 6.81873 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.83817349 -233.838196995 -233.838196995 Force two-norm initial, final = 0.102774 1.94925e-06 Force max component initial, final = 0.0643564 1.37521e-06 Final line search alpha, max atom move = 1 1.37521e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2088 | 6.2088 | 6.2088 | 0.0 | 91.05 Neigh | 0.072058 | 0.072058 | 0.072058 | 0.0 | 1.06 Comm | 0.12129 | 0.12129 | 0.12129 | 0.0 | 1.78 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.041844 | 0.041844 | 0.041844 | 0.0 | 0.61 Other | | 0.3745 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27997 ave 27997 max 27997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27997 Ave neighs/atom = 241.353 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107836 -233.84524 -233.84524 -7.1195461 30.128981 -24.767268 -26.72035 -233.84524 0 107900 -233.84526 -233.84526 -0.12982425 0.45631323 0.36558791 -1.2113739 -233.84526 0 108000 -233.84526 -233.84526 -0.22291549 -0.24529096 -0.096737517 -0.32671798 -233.84526 0 108100 -233.84526 -233.84526 -0.12506275 -0.23457542 -0.017388856 -0.12322397 -233.84526 0 108200 -233.84526 -233.84526 -0.0068311988 0.036127405 -0.10734187 0.050720874 -233.84526 0 108300 -233.84526 -233.84526 0.00011957818 -5.4987078e-05 0.00015457407 0.00025914755 -233.84526 0 108348 -233.84526 -233.84526 -8.8934694e-08 -9.5006222e-06 2.9419843e-06 6.2918338e-06 -233.84526 0 Loop time of 6.93502 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.845237777 -233.845261254 -233.845261254 Force two-norm initial, final = 0.104159 2.63286e-08 Force max component initial, final = 0.0657415 2.0729e-08 Final line search alpha, max atom move = 1 2.0729e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2885 | 6.2885 | 6.2885 | 0.0 | 90.68 Neigh | 0.090015 | 0.090015 | 0.090015 | 0.0 | 1.30 Comm | 0.10564 | 0.10564 | 0.10564 | 0.0 | 1.52 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.01 Other | | 0.4497 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27997 ave 27997 max 27997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27997 Ave neighs/atom = 241.353 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 : 108348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108348 -233.85225 -233.85225 -4.4811105 35.963433 -24.788491 -24.618273 -233.85225 0 108400 -233.85227 -233.85227 0.471079 0.48203506 0.07318778 0.85801415 -233.85227 0 108500 -233.85227 -233.85227 0.27134723 0.34115062 0.43351429 0.039376795 -233.85227 0 108600 -233.85227 -233.85227 0.28481022 -0.034785507 0.19719621 0.69201994 -233.85227 0 108700 -233.85227 -233.85227 -0.71786007 -0.85559736 -0.90334447 -0.39463838 -233.85227 0 108800 -233.85227 -233.85227 0.045251887 0.085300281 0.069244711 -0.018789331 -233.85227 0 108900 -233.85227 -233.85227 3.9901015e-05 0.00064989378 -0.00036620286 -0.00016398788 -233.85227 0 109000 -233.85227 -233.85227 5.7806527e-05 0.00010670028 -2.2880516e-05 8.9599822e-05 -233.85227 0 109100 -233.85227 -233.85227 -8.4970101e-08 -6.6047808e-08 -8.1780907e-08 -1.0708159e-07 -233.85227 0 109152 -233.85227 -233.85227 3.8519209e-08 2.4161959e-08 4.7195868e-08 4.41998e-08 -233.85227 0 Loop time of 10.7972 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 = -233.852250564 -233.852272818 -233.852272818 Force two-norm initial, final = 0.110286 1.54868e-10 Force max component initial, final = 0.0784709 1.02983e-10 Final line search alpha, max atom move = 1 1.02983e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5647 | 9.5647 | 9.5647 | 0.0 | 88.58 Neigh | 0.095166 | 0.095166 | 0.095166 | 0.0 | 0.88 Comm | 0.26749 | 0.26749 | 0.26749 | 0.0 | 2.48 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.042285 | 0.042285 | 0.042285 | 0.0 | 0.39 Other | | 0.8272 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27996 ave 27996 max 27996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27996 Ave neighs/atom = 241.345 Neighbor list builds = 15 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109152 -233.85917 -233.85917 -6.9765637 31.172137 -26.002839 -26.098989 -233.85917 0 109200 -233.8592 -233.8592 -1.9015793 -1.3402009 -2.1093954 -2.2551415 -233.8592 0 109300 -233.8592 -233.8592 -0.70875588 -0.33142703 -1.1502921 -0.64454856 -233.8592 0 109400 -233.8592 -233.8592 -0.2518289 -0.40533929 -0.12217208 -0.22797534 -233.8592 0 109500 -233.8592 -233.8592 -0.1200915 -0.15440551 -0.14126492 -0.064604083 -233.8592 0 109600 -233.8592 -233.8592 0.00021435959 -0.000711386 0.0015526 -0.00019813519 -233.8592 0 109623 -233.8592 -233.8592 -0.00024984277 0.00018726673 0.0009515251 -0.0018883201 -233.8592 0 Loop time of 6.41838 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 = -233.859174947 -233.859197831 -233.859197831 Force two-norm initial, final = 0.106237 5.1311e-06 Force max component initial, final = 0.0680157 4.12026e-06 Final line search alpha, max atom move = 1 4.12026e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8091 | 5.8091 | 5.8091 | 0.0 | 90.51 Neigh | 0.11429 | 0.11429 | 0.11429 | 0.0 | 1.78 Comm | 0.063134 | 0.063134 | 0.063134 | 0.0 | 0.98 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.01 Other | | 0.4308 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28012 ave 28012 max 28012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28012 Ave neighs/atom = 241.483 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 : 109623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109623 -233.86597 -233.86597 -6.8365571 31.673463 -26.581913 -25.601222 -233.86597 0 109700 -233.86599 -233.86599 0.26625613 0.82127689 0.38580762 -0.40831611 -233.86599 0 109800 -233.86599 -233.86599 0.077371787 0.39850154 0.13615246 -0.30253864 -233.86599 0 109900 -233.86599 -233.86599 -0.21919805 -0.22449008 -0.36711566 -0.065988425 -233.86599 0 110000 -233.86599 -233.86599 -0.0020087772 0.017415932 -0.0032369256 -0.020205338 -233.86599 0 110100 -233.86599 -233.86599 0.0027523934 0.0023140507 0.0022717888 0.0036713406 -233.86599 0 110200 -233.86599 -233.86599 0.00059048551 0.00079120902 0.00038920659 0.00059104092 -233.86599 0 110300 -233.86599 -233.86599 0.00017033922 0.00023944636 0.00013855805 0.00013301325 -233.86599 0 110400 -233.86599 -233.86599 6.5142022e-08 3.8259677e-08 3.8959473e-08 1.1820692e-07 -233.86599 0 110500 -233.86599 -233.86599 -2.1224266e-08 -3.8905326e-08 -3.7096872e-09 -2.1057784e-08 -233.86599 0 110585 -233.86599 -233.86599 -4.183993e-09 -1.1301478e-08 -2.1596466e-09 9.0914534e-10 -233.86599 0 Loop time of 12.9359 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.865971582 -233.865993909 -233.865993909 Force two-norm initial, final = 0.107011 2.58853e-11 Force max component initial, final = 0.0691084 2.4657e-11 Final line search alpha, max atom move = 1 2.4657e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.694 | 11.694 | 11.694 | 0.0 | 90.40 Neigh | 0.094287 | 0.094287 | 0.094287 | 0.0 | 0.73 Comm | 0.3298 | 0.3298 | 0.3298 | 0.0 | 2.55 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.00 Modify | 0.0019393 | 0.0019393 | 0.0019393 | 0.0 | 0.01 Other | | 0.8155 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27996 ave 27996 max 27996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27996 Ave neighs/atom = 241.345 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 : 110585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110585 -233.87261 -233.87261 -7.5301241 34.40247 -28.519081 -28.473761 -233.87261 0 110600 -233.87263 -233.87263 -0.67915704 5.8008802 3.1094554 -10.947807 -233.87263 0 110700 -233.87263 -233.87263 0.038781324 -0.045292976 -0.63745528 0.79909223 -233.87263 0 110800 -233.87263 -233.87263 0.12593837 -0.096714471 0.005210976 0.46931861 -233.87263 0 110900 -233.87263 -233.87263 -0.069947003 -0.12831747 0.05745963 -0.13898317 -233.87263 0 111000 -233.87263 -233.87263 -0.00025786432 0.0152873 -0.020684485 0.0046235919 -233.87263 0 111032 -233.87263 -233.87263 0.016499772 0.0068383867 0.010256823 0.032404105 -233.87263 0 Loop time of 6.08535 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.872609772 -233.872633779 -233.872633779 Force two-norm initial, final = 0.116428 7.96848e-05 Force max component initial, final = 0.0750616 7.07026e-05 Final line search alpha, max atom move = 1 7.07026e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5542 | 5.5542 | 5.5542 | 0.0 | 91.27 Neigh | 0.094352 | 0.094352 | 0.094352 | 0.0 | 1.55 Comm | 0.10642 | 0.10642 | 0.10642 | 0.0 | 1.75 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.01 Other | | 0.3293 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27996 ave 27996 max 27996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27996 Ave neighs/atom = 241.345 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 : 111032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111032 -233.87907 -233.87907 -6.4688953 32.49466 -27.667434 -24.233911 -233.87907 0 111100 -233.87909 -233.87909 0.11187374 0.495567 0.02264789 -0.18259365 -233.87909 0 111200 -233.87909 -233.87909 0.016054996 -0.0027686317 0.0041956312 0.046737988 -233.87909 0 111300 -233.87909 -233.87909 0.0050280249 -0.024287647 0.02007879 0.019292932 -233.87909 0 111400 -233.87909 -233.87909 0.0074651926 0.018468313 -0.0080608296 0.011988095 -233.87909 0 111500 -233.87909 -233.87909 1.4434617e-06 -7.1506042e-06 -1.4899978e-05 2.6380967e-05 -233.87909 0 111600 -233.87909 -233.87909 -1.328262e-08 4.8633802e-08 5.7597026e-08 -1.4607869e-07 -233.87909 0 111653 -233.87909 -233.87909 1.0222282e-09 -7.2537252e-09 2.3865677e-10 1.0081753e-08 -233.87909 0 Loop time of 8.41488 on 1 procs for 621 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.879070884 -233.879091609 -233.879091609 Force two-norm initial, final = 0.107885 4.60281e-11 Force max component initial, final = 0.0708978 2.19969e-11 Final line search alpha, max atom move = 1 2.19969e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5882 | 7.5882 | 7.5882 | 0.0 | 90.18 Neigh | 0.04704 | 0.04704 | 0.04704 | 0.0 | 0.56 Comm | 0.16879 | 0.16879 | 0.16879 | 0.0 | 2.01 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 0.01 Other | | 0.6094 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27988 ave 27988 max 27988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27988 Ave neighs/atom = 241.276 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 : 111653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111653 -233.8853 -233.8853 -6.2479262 32.83646 -28.178006 -23.402232 -233.8853 0 111700 -233.88532 -233.88532 -0.23163631 -0.92451266 -0.55760379 0.78720753 -233.88532 0 111800 -233.88532 -233.88532 -0.038286734 0.25488312 0.28552323 -0.65526655 -233.88532 0 111900 -233.88532 -233.88532 -0.15465364 -0.10272831 -0.23002047 -0.13121216 -233.88532 0 112000 -233.88532 -233.88532 0.049631069 0.055788373 0.057275732 0.0358291 -233.88532 0 112100 -233.88532 -233.88532 -0.00012418731 0.012297204 -0.0016428538 -0.011026912 -233.88532 0 112200 -233.88532 -233.88532 2.4722263e-05 2.2054025e-05 1.7622991e-05 3.4489774e-05 -233.88532 0 112300 -233.88532 -233.88532 -5.6045338e-07 -4.8661454e-06 -2.4441247e-06 5.62891e-06 -233.88532 0 112359 -233.88532 -233.88532 -7.4701504e-07 -8.5950117e-07 -7.4865688e-07 -6.3288707e-07 -233.88532 0 Loop time of 9.59523 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.885302782 -233.885323942 -233.885323942 Force two-norm initial, final = 0.108077 2.87884e-09 Force max component initial, final = 0.0716424 1.87511e-09 Final line search alpha, max atom move = 1 1.87511e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5469 | 8.5469 | 8.5469 | 0.0 | 89.07 Neigh | 0.15253 | 0.15253 | 0.15253 | 0.0 | 1.59 Comm | 0.23521 | 0.23521 | 0.23521 | 0.0 | 2.45 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 0.01 Other | | 0.6589 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27988 ave 27988 max 27988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27988 Ave neighs/atom = 241.276 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 : 112359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112359 -233.89129 -233.89129 -5.9939659 33.138484 -28.664043 -22.456339 -233.89129 0 112400 -233.8913 -233.8913 -1.0913833 -2.0719009 -1.1899003 -0.012348675 -233.8913 0 112500 -233.89131 -233.89131 -0.22402069 1.2240725 -0.86054583 -1.0355888 -233.89131 0 112600 -233.89131 -233.89131 -0.096754295 0.12567242 -0.31984419 -0.096091112 -233.89131 0 112700 -233.89131 -233.89131 -0.098165194 -0.31250951 -0.00231213 0.020326059 -233.89131 0 112800 -233.89131 -233.89131 -0.0016040509 -0.024135623 0.036129366 -0.016805895 -233.89131 0 112900 -233.89131 -233.89131 0.0025521065 0.00066793439 0.016096555 -0.0091081705 -233.89131 0 113000 -233.89131 -233.89131 0.002938209 0.008282023 0.0002511741 0.00028142987 -233.89131 0 113100 -233.89131 -233.89131 -7.0720087e-05 -3.6551006e-05 -0.00016321293 -1.2396327e-05 -233.89131 0 113200 -233.89131 -233.89131 -3.213662e-09 1.9158605e-07 3.1965493e-07 -5.2088197e-07 -233.89131 0 113300 -233.89131 -233.89131 -1.8949515e-09 4.1920568e-09 -3.8033126e-08 2.8156214e-08 -233.89131 0 113342 -233.89131 -233.89131 1.6277587e-08 1.841752e-08 1.2713377e-08 1.7701865e-08 -233.89131 0 Loop time of 13.2793 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.891286188 -233.891306374 -233.891306374 Force two-norm initial, final = 0.108109 6.30949e-11 Force max component initial, final = 0.0723 4.01794e-11 Final line search alpha, max atom move = 1 4.01794e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.986 | 11.986 | 11.986 | 0.0 | 90.26 Neigh | 0.16481 | 0.16481 | 0.16481 | 0.0 | 1.24 Comm | 0.28225 | 0.28225 | 0.28225 | 0.0 | 2.13 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.00 Modify | 0.0019653 | 0.0019653 | 0.0019653 | 0.0 | 0.01 Other | | 0.844 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27980 ave 27980 max 27980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27980 Ave neighs/atom = 241.207 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 : 113342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113342 -233.897 -233.897 -5.7301669 33.380018 -29.126169 -21.444349 -233.897 0 113400 -233.89702 -233.89702 -0.018810665 1.0948622 0.20401314 -1.3553073 -233.89702 0 113500 -233.89702 -233.89702 -0.25511348 0.016557798 0.067794527 -0.84969275 -233.89702 0 113600 -233.89702 -233.89702 -0.2125635 -0.28986211 -0.073155278 -0.2746731 -233.89702 0 113700 -233.89702 -233.89702 -0.020993978 0.11254956 -0.033772139 -0.14175935 -233.89702 0 113800 -233.89702 -233.89702 -0.0010787282 -0.00019228521 0.0059184697 -0.008962369 -233.89702 0 113900 -233.89702 -233.89702 -0.0060647781 0.0011328097 -0.0066870859 -0.012640058 -233.89702 0 113973 -233.89702 -233.89702 0.00036903091 0.00035329223 0.00035759705 0.00039620344 -233.89702 0 Loop time of 8.57351 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 = -233.897000218 -233.897017553 -233.897017553 Force two-norm initial, final = 0.108007 1.93925e-06 Force max component initial, final = 0.0728254 8.6441e-07 Final line search alpha, max atom move = 1 8.6441e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5963 | 7.5963 | 7.5963 | 0.0 | 88.60 Neigh | 0.077604 | 0.077604 | 0.077604 | 0.0 | 0.91 Comm | 0.25531 | 0.25531 | 0.25531 | 0.0 | 2.98 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.0012672 | 0.0012672 | 0.0012672 | 0.0 | 0.01 Other | | 0.6428 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27844 ave 27844 max 27844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27844 Ave neighs/atom = 240.034 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113973 -233.90238 -233.90238 -5.3911157 33.557652 -29.534138 -20.196861 -233.90238 0 114000 -233.9024 -233.9024 -0.33158761 -1.5924748 1.5303154 -0.93260346 -233.9024 0 114100 -233.9024 -233.9024 -0.05484695 -0.12513074 0.037570349 -0.076980457 -233.9024 0 114200 -233.9024 -233.9024 -0.005198594 -0.0060785999 -0.0065753503 -0.0029418317 -233.9024 0 114300 -233.9024 -233.9024 -9.2969534e-05 -8.1304745e-05 0.00010864663 -0.00030625048 -233.9024 0 114400 -233.9024 -233.9024 3.4593179e-06 4.2368464e-06 -2.3476437e-06 8.4887511e-06 -233.9024 0 114455 -233.9024 -233.9024 -2.1762372e-07 -2.7157342e-07 -6.5541464e-08 -3.1575627e-07 -233.9024 0 Loop time of 6.5516 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.902382499 -233.902398453 -233.902398453 Force two-norm initial, final = 0.107582 9.31127e-10 Force max component initial, final = 0.073212 6.88886e-10 Final line search alpha, max atom move = 1 6.88886e-10 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8598 | 5.8598 | 5.8598 | 0.0 | 89.44 Neigh | 0.071609 | 0.071609 | 0.071609 | 0.0 | 1.09 Comm | 0.27171 | 0.27171 | 0.27171 | 0.0 | 4.15 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.041695 | 0.041695 | 0.041695 | 0.0 | 0.64 Other | | 0.3066 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27812 ave 27812 max 27812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27812 Ave neighs/atom = 239.759 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 : 114455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114455 -233.9074 -233.9074 -5.0184176 33.67338 -29.909028 -18.819605 -233.9074 0 114500 -233.90741 -233.90741 -0.073848108 -1.1804918 0.18136726 0.77758025 -233.90741 0 114600 -233.90741 -233.90741 -0.094916493 -0.072605061 -0.086292026 -0.12585239 -233.90741 0 114700 -233.90741 -233.90741 0.00023096703 0.0010668159 0.0010075084 -0.0013814232 -233.90741 0 114800 -233.90741 -233.90741 0.00013958652 -0.0018052525 -0.00043441647 0.0026584285 -233.90741 0 114900 -233.90741 -233.90741 -3.3768818e-07 -1.6377722e-06 1.2285841e-06 -6.0387643e-07 -233.90741 0 115000 -233.90741 -233.90741 1.8416842e-08 1.7078354e-08 2.0748652e-08 1.742352e-08 -233.90741 0 115017 -233.90741 -233.90741 -1.8489757e-08 6.9209252e-09 -4.1362047e-08 -2.1028148e-08 -233.90741 0 Loop time of 7.59775 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.907399369 -233.907413876 -233.907413876 Force two-norm initial, final = 0.106985 1.03503e-10 Force max component initial, final = 0.0734635 9.02409e-11 Final line search alpha, max atom move = 1 9.02409e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9714 | 6.9714 | 6.9714 | 0.0 | 91.76 Neigh | 0.068272 | 0.068272 | 0.068272 | 0.0 | 0.90 Comm | 0.12854 | 0.12854 | 0.12854 | 0.0 | 1.69 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.02 Other | | 0.4282 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27812 ave 27812 max 27812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27812 Ave neighs/atom = 239.759 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115017 -233.91202 -233.91202 -4.6109195 33.726553 -30.24843 -17.310882 -233.91202 0 115100 -233.91203 -233.91203 -0.21710868 0.093819442 -0.37019881 -0.37494667 -233.91203 0 115200 -233.91203 -233.91203 -0.047051801 -0.026215086 -0.059486616 -0.055453701 -233.91203 0 115300 -233.91203 -233.91203 -0.013568471 -0.017433603 -0.0068247514 -0.01644706 -233.91203 0 115400 -233.91203 -233.91203 0.0042189736 0.0058957692 0.0030188034 0.0037423482 -233.91203 0 115500 -233.91203 -233.91203 -2.2687707e-06 -4.661829e-06 -2.1627414e-06 1.8258417e-08 -233.91203 0 115600 -233.91203 -233.91203 -4.2755919e-09 -6.9018421e-09 -3.9758071e-10 -5.5273529e-09 -233.91203 0 115667 -233.91203 -233.91203 3.0147324e-09 9.2944852e-09 1.1623007e-09 -1.4125885e-09 -233.91203 0 Loop time of 8.77621 on 1 procs for 650 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.912015487 -233.912028507 -233.912028507 Force two-norm initial, final = 0.106231 2.07692e-11 Force max component initial, final = 0.0735786 2.02756e-11 Final line search alpha, max atom move = 1 2.02756e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7221 | 7.7221 | 7.7221 | 0.0 | 87.99 Neigh | 0.048192 | 0.048192 | 0.048192 | 0.0 | 0.55 Comm | 0.3049 | 0.3049 | 0.3049 | 0.0 | 3.47 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.021728 | 0.021728 | 0.021728 | 0.0 | 0.25 Other | | 0.6791 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27811 ave 27811 max 27811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27811 Ave neighs/atom = 239.75 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 : 115667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115667 -233.9162 -233.9162 -4.1690887 33.715227 -30.551408 -15.671085 -233.9162 0 115700 -233.91621 -233.91621 -0.30066811 -1.8113871 0.91830724 -0.0089244733 -233.91621 0 115800 -233.91621 -233.91621 -0.092843392 -0.24194126 0.030901943 -0.067490857 -233.91621 0 115900 -233.91621 -233.91621 0.020855667 0.075345035 -0.00075628562 -0.012021747 -233.91621 0 116000 -233.91621 -233.91621 -0.00079522876 -0.0030301765 -0.0017965489 0.0024410391 -233.91621 0 116100 -233.91621 -233.91621 0.00072559182 -0.00047805555 0.00010164523 0.0025531858 -233.91621 0 116200 -233.91621 -233.91621 -5.4071434e-08 9.1829175e-08 -1.8162049e-08 -2.3588143e-07 -233.91621 0 116261 -233.91621 -233.91621 2.5331121e-09 -1.10479e-08 3.2310821e-08 -1.3663585e-08 -233.91621 0 Loop time of 8.03256 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 = -233.91619555 -233.916207079 -233.916207079 Force two-norm initial, final = 0.105338 1.04269e-10 Force max component initial, final = 0.0735531 7.04923e-11 Final line search alpha, max atom move = 1 7.04923e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2814 | 7.2814 | 7.2814 | 0.0 | 90.65 Neigh | 0.10844 | 0.10844 | 0.10844 | 0.0 | 1.35 Comm | 0.10985 | 0.10985 | 0.10985 | 0.0 | 1.37 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.02 Other | | 0.5315 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27819 ave 27819 max 27819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27819 Ave neighs/atom = 239.819 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 : 116261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116261 -233.9199 -233.9199 -3.6931814 33.637973 -30.816746 -13.900771 -233.9199 0 116300 -233.91991 -233.91991 0.21183012 -0.12659947 0.036558709 0.72553112 -233.91991 0 116400 -233.91991 -233.91991 0.02781999 0.031138547 -0.046320299 0.098641723 -233.91991 0 116500 -233.91991 -233.91991 0.079841754 0.21808096 0.047044033 -0.025599732 -233.91991 0 116600 -233.91991 -233.91991 0.0015573994 -0.0019009391 0.011892389 -0.0053192512 -233.91991 0 116700 -233.91991 -233.91991 -0.00011446348 -0.00023219242 1.7175974e-05 -0.000128374 -233.91991 0 116800 -233.91991 -233.91991 1.7505202e-07 2.5936197e-07 2.1332078e-07 5.2473293e-08 -233.91991 0 116900 -233.91991 -233.91991 5.4292808e-10 4.4327185e-09 -7.3632524e-09 4.5593182e-09 -233.91991 0 117000 -233.91991 -233.91991 3.9997081e-10 -3.5198255e-09 4.2647791e-09 4.5495881e-10 -233.91991 0 117001 -233.91991 -233.91991 -2.4156392e-10 -7.0386874e-10 -4.2025466e-10 3.9943165e-10 -233.91991 0 Loop time of 9.98444 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 = -233.919904472 -233.919914543 -233.919914543 Force two-norm initial, final = 0.104329 2.25461e-12 Force max component initial, final = 0.0733839 1.53544e-12 Final line search alpha, max atom move = 1 1.53544e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8833 | 8.8833 | 8.8833 | 0.0 | 88.97 Neigh | 0.044241 | 0.044241 | 0.044241 | 0.0 | 0.44 Comm | 0.19918 | 0.19918 | 0.19918 | 0.0 | 1.99 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0015075 | 0.0015075 | 0.0015075 | 0.0 | 0.02 Other | | 0.8559 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27827 ave 27827 max 27827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27827 Ave neighs/atom = 239.888 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 : 117001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117001 -233.92311 -233.92311 -3.1836212 33.493547 -31.043315 -12.001095 -233.92311 0 117100 -233.92312 -233.92312 0.018257629 0.057403032 -0.094371366 0.09174122 -233.92312 0 117200 -233.92312 -233.92312 0.088802216 0.06166028 -0.00752288 0.21226925 -233.92312 0 117300 -233.92312 -233.92312 -0.0012194268 -0.0022770091 -0.011917383 0.010536112 -233.92312 0 117400 -233.92312 -233.92312 5.1325006e-06 0.0001373552 9.9984241e-05 -0.00022194194 -233.92312 0 117500 -233.92312 -233.92312 -1.0251993e-08 2.7433619e-07 4.5862194e-08 -3.5095437e-07 -233.92312 0 117600 -233.92312 -233.92312 6.4140863e-09 1.9974219e-08 4.4037442e-08 -4.4769402e-08 -233.92312 0 117700 -233.92312 -233.92312 3.1026875e-09 -8.7189752e-09 1.8165547e-08 -1.3850938e-10 -233.92312 0 117703 -233.92312 -233.92312 8.0038362e-10 9.6188503e-11 2.5533306e-10 2.0496293e-09 -233.92312 0 Loop time of 9.4113 on 1 procs for 702 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.923107573 -233.92311626 -233.92311626 Force two-norm initial, final = 0.103232 6.15432e-12 Force max component initial, final = 0.0730682 4.47142e-12 Final line search alpha, max atom move = 1 4.47142e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5104 | 8.5104 | 8.5104 | 0.0 | 90.43 Neigh | 0.025798 | 0.025798 | 0.025798 | 0.0 | 0.27 Comm | 0.29811 | 0.29811 | 0.29811 | 0.0 | 3.17 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0014184 | 0.0014184 | 0.0014184 | 0.0 | 0.02 Other | | 0.5753 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27811 ave 27811 max 27811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27811 Ave neighs/atom = 239.75 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 : 117703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117703 -233.92577 -233.92577 -2.6410078 33.280907 -31.23009 -9.9738398 -233.92577 0 117800 -233.92578 -233.92578 -0.40954695 -0.72663002 -0.18306211 -0.31894872 -233.92578 0 117900 -233.92578 -233.92578 0.0063365431 0.017708024 -0.1674904 0.16879201 -233.92578 0 118000 -233.92578 -233.92578 -0.0031075556 0.0034385193 -0.016940637 0.0041794503 -233.92578 0 118100 -233.92578 -233.92578 -0.00097588963 -0.00018960686 -0.0012034324 -0.0015346296 -233.92578 0 118169 -233.92578 -233.92578 1.3246869e-07 3.6971969e-06 -2.9288888e-06 -3.70902e-07 -233.92578 0 Loop time of 6.28037 on 1 procs for 466 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.925770771 -233.925778193 -233.925778193 Force two-norm initial, final = 0.102078 1.32412e-08 Force max component initial, final = 0.0726038 8.06506e-09 Final line search alpha, max atom move = 1 8.06506e-09 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6026 | 5.6026 | 5.6026 | 0.0 | 89.21 Neigh | 0.025902 | 0.025902 | 0.025902 | 0.0 | 0.41 Comm | 0.20859 | 0.20859 | 0.20859 | 0.0 | 3.32 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.01 Other | | 0.4422 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27811 ave 27811 max 27811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27811 Ave neighs/atom = 239.75 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 : 118169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118169 -233.92787 -233.92787 -3.798878 32.112104 -31.991789 -11.516948 -233.92787 0 118200 -233.92787 -233.92787 -0.092560379 0.20499582 -0.067892224 -0.41478473 -233.92787 0 118300 -233.92787 -233.92787 0.090513251 0.18344603 0.12085315 -0.032759429 -233.92787 0 118400 -233.92787 -233.92787 0.088100024 -0.10300748 0.24808653 0.11922102 -233.92787 0 118500 -233.92787 -233.92787 -0.029168302 -0.0099422288 -0.01328657 -0.064276108 -233.92787 0 118600 -233.92787 -233.92787 -0.00055974789 4.8201075e-05 -0.0015256154 -0.00020182929 -233.92787 0 118700 -233.92787 -233.92787 -1.5181406e-05 0.00011355081 0.00011444874 -0.00027354377 -233.92787 0 118800 -233.92787 -233.92787 -1.6572516e-07 -1.3688152e-07 -1.445559e-07 -2.1573805e-07 -233.92787 0 118842 -233.92787 -233.92787 -1.9646758e-08 -2.3648888e-08 3.0918483e-08 -6.6209869e-08 -233.92787 0 Loop time of 9.04837 on 1 procs for 673 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.927865719 -233.927873221 -233.927873221 Force two-norm initial, final = 0.102163 1.67965e-10 Force max component initial, final = 0.0700535 1.4444e-10 Final line search alpha, max atom move = 1 1.4444e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2708 | 8.2708 | 8.2708 | 0.0 | 91.41 Neigh | 0.042192 | 0.042192 | 0.042192 | 0.0 | 0.47 Comm | 0.19934 | 0.19934 | 0.19934 | 0.0 | 2.20 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0013523 | 0.0013523 | 0.0013523 | 0.0 | 0.01 Other | | 0.5344 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27802 ave 27802 max 27802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27802 Ave neighs/atom = 239.672 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118842 -233.92937 -233.92937 -4.9318062 29.95908 -31.803258 -12.951241 -233.92937 0 118900 -233.92937 -233.92937 -0.063026438 -0.44814411 0.95387542 -0.69481062 -233.92937 0 119000 -233.92937 -233.92937 -0.057544775 -0.59302835 0.17561335 0.24478067 -233.92937 0 119100 -233.92937 -233.92937 0.1158179 -0.3059566 0.27742399 0.3759863 -233.92937 0 119200 -233.92937 -233.92937 0.010524536 0.011946159 0.015358979 0.0042684703 -233.92937 0 119300 -233.92937 -233.92937 0.0036356936 -0.014084195 0.0061975085 0.018793767 -233.92937 0 119400 -233.92937 -233.92937 0.0013326939 0.0011065563 0.007833505 -0.0049419795 -233.92937 0 119500 -233.92937 -233.92937 -0.00091595219 -0.00062933788 -0.0015976603 -0.0005208584 -233.92937 0 119600 -233.92937 -233.92937 -2.7361092e-05 8.8346387e-05 -0.00013991089 -3.0518776e-05 -233.92937 0 119700 -233.92937 -233.92937 -9.2266223e-10 -4.1654254e-11 -2.7808459e-09 5.451346e-11 -233.92937 0 119796 -233.92937 -233.92937 -6.4987863e-10 -7.5793487e-10 -1.077494e-09 -1.1420707e-10 -233.92937 0 Loop time of 12.8206 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.929365472 -233.929373162 -233.929373162 Force two-norm initial, final = 0.0995117 5.19728e-12 Force max component initial, final = 0.0693792 2.35066e-12 Final line search alpha, max atom move = 1 2.35066e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.752 | 11.752 | 11.752 | 0.0 | 91.66 Neigh | 0.021719 | 0.021719 | 0.021719 | 0.0 | 0.17 Comm | 0.29973 | 0.29973 | 0.29973 | 0.0 | 2.34 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.0018945 | 0.0018945 | 0.0018945 | 0.0 | 0.01 Other | | 0.7449 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27802 ave 27802 max 27802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27802 Ave neighs/atom = 239.672 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119796 -233.93025 -233.93025 -0.87932009 32.240581 -31.582048 -3.2964929 -233.93025 0 119800 -233.93025 -233.93025 2.0591838 -0.84441358 -1.5298698 8.5518348 -233.93025 0 119900 -233.93025 -233.93025 0.078695015 0.035757504 0.17284778 0.027479759 -233.93025 0 120000 -233.93025 -233.93025 0.0013642884 -0.00023739288 0.013162747 -0.0088324887 -233.93025 0 120100 -233.93025 -233.93025 0.0018592764 0.0040276364 -0.021120053 0.022670245 -233.93025 0 120164 -233.93025 -233.93025 0.00096506463 -0.0027921651 0.007598316 -0.0019109571 -233.93025 0 Loop time of 4.92832 on 1 procs for 368 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.930249789 -233.930254639 -233.930254639 Force two-norm initial, final = 0.0987599 1.83495e-05 Force max component initial, final = 0.0703324 1.65765e-05 Final line search alpha, max atom move = 1 1.65765e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3891 | 4.3891 | 4.3891 | 0.0 | 89.06 Neigh | 0.022148 | 0.022148 | 0.022148 | 0.0 | 0.45 Comm | 0.13798 | 0.13798 | 0.13798 | 0.0 | 2.80 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.01 Other | | 0.3782 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27802 ave 27802 max 27802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27802 Ave neighs/atom = 239.672 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 : 120164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120164 -233.93047 -233.93047 -0.21322951 31.747096 -31.594934 -0.79185081 -233.93047 0 120200 -233.93047 -233.93047 -0.10879356 -0.034801247 -0.18425192 -0.10732752 -233.93047 0 120300 -233.93047 -233.93047 -0.002161845 -0.0051712656 0.0036550319 -0.0049693013 -233.93047 0 120400 -233.93047 -233.93047 -0.013100418 -0.014942577 -0.014326978 -0.010031701 -233.93047 0 120500 -233.93047 -233.93047 -0.0026869724 -0.014908665 -0.0078186674 0.014666415 -233.93047 0 120600 -233.93047 -233.93047 0.00036601399 0.00038416816 0.00037387818 0.00033999564 -233.93047 0 120675 -233.93047 -233.93047 -7.522088e-08 -8.0363756e-07 6.3896209e-07 -6.0987177e-08 -233.93047 0 Loop time of 6.82857 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.930465635 -233.930470174 -233.930470174 Force two-norm initial, final = 0.0977542 1.69951e-08 Force max component initial, final = 0.0692557 3.06838e-09 Final line search alpha, max atom move = 1 3.06838e-09 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2494 | 6.2494 | 6.2494 | 0.0 | 91.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16145 | 0.16145 | 0.16145 | 0.0 | 2.36 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.01 Other | | 0.4165 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27810 ave 27810 max 27810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27810 Ave neighs/atom = 239.741 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:27:19 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.93959 4.93959 4.93959 Created orthogonal box = (0 0 0) to (6.04973 3.49282 165.409) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.06631 6.98563 8.55561 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 1 1 28 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) = 4.405 | 4.405 | 4.405 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -232.61533 -232.61533 1256.0846 -749.83573 -749.83573 5267.9251 -232.61533 0 100 -233.27646 -233.27646 -28.829401 -76.380934 -40.707694 30.600424 -233.27646 0 200 -233.2807 -233.2807 40.494445 50.488996 -56.796319 127.79066 -233.2807 0 300 -233.28358 -233.28358 -24.18618 7.1579296 -51.108381 -28.608089 -233.28358 0 400 -233.72103 -233.72103 -104.17343 -329.80968 246.63863 -229.34925 -233.72103 0 500 -233.84389 -233.84389 18.13514 93.163677 -126.78485 88.026597 -233.84389 0 600 -233.88021 -233.88021 0.41118968 71.615018 -58.57665 -11.804799 -233.88021 0 700 -233.91104 -233.91104 -9.8700948 -4.0867888 -21.755221 -3.7682745 -233.91104 0 800 -233.91837 -233.91837 -6.3226244 -39.86213 8.000192 12.894065 -233.91837 0 900 -233.92289 -233.92289 1.4151715 -0.73140219 3.5873664 1.3895502 -233.92289 0 1000 -233.92728 -233.92728 -55.174914 -190.84368 14.328056 10.990885 -233.92728 0 1100 -233.93635 -233.93635 22.674324 -50.015757 22.877904 95.160826 -233.93635 0 1200 -233.9377 -233.9377 14.787656 20.612099 29.403651 -5.6527822 -233.9377 0 1300 -233.93934 -233.93934 4.0258283 -12.0015 26.25846 -2.1794756 -233.93934 0 1400 -233.93974 -233.93974 -2.6496243 -3.0571044 -2.6453213 -2.2464472 -233.93974 0 1500 -233.94021 -233.94021 -9.3526583 -19.134005 -7.9271961 -0.9967735 -233.94021 0 1600 -233.9403 -233.9403 10.345866 15.610182 3.8152782 11.612138 -233.9403 0 1700 -233.94035 -233.94035 8.7734047 5.5370937 17.29899 3.4841299 -233.94035 0 1800 -233.94043 -233.94043 6.1374206 -1.4178939 11.258232 8.5719242 -233.94043 0 1900 -233.94052 -233.94052 5.1543011 0.99047303 10.104369 4.3680612 -233.94052 0 2000 -233.94053 -233.94053 0.0062820724 0.56803691 -0.66446785 0.11527716 -233.94053 0 2100 -233.94053 -233.94053 0.11497638 0.33807713 -0.25650412 0.26335613 -233.94053 0 2200 -233.94053 -233.94053 0.073544686 0.1935362 0.17664817 -0.14955031 -233.94053 0 2300 -233.94053 -233.94053 0.0014678653 -0.00090444162 -0.0085470606 0.013855098 -233.94053 0 2400 -233.94053 -233.94053 -0.00032093046 -0.0081965212 0.00085715873 0.0063765711 -233.94053 0 2500 -233.94053 -233.94053 0.00092186487 -0.00095080997 0.0041677283 -0.00045132373 -233.94053 0 2600 -233.94053 -233.94053 0.0016905232 0.0018023021 0.0004764596 0.0027928079 -233.94053 0 2700 -233.94053 -233.94053 0.00012801938 0.00070267372 -0.00045849916 0.00013988357 -233.94053 0 2800 -233.94053 -233.94053 3.1695417e-06 3.1840996e-05 1.212513e-05 -3.4457501e-05 -233.94053 0 2900 -233.94053 -233.94053 4.5565728e-06 1.7142805e-05 1.2723721e-05 -1.6196808e-05 -233.94053 0 3000 -233.94053 -233.94053 6.5020379e-08 -3.8538904e-07 3.9855927e-07 1.8189091e-07 -233.94053 0 3100 -233.94053 -233.94053 4.1111091e-09 -9.131706e-10 3.0449375e-08 -1.7202877e-08 -233.94053 0 3200 -233.94053 -233.94053 -3.1682887e-09 -4.2310475e-09 6.9492465e-10 -5.9687432e-09 -233.94053 0 3300 -233.94053 -233.94053 8.697903e-09 8.9357271e-10 1.457265e-08 1.0627486e-08 -233.94053 0 3322 -233.94053 -233.94053 -1.0005722e-09 -3.9824106e-09 -3.2051072e-09 4.1858011e-09 -233.94053 0 Loop time of 52.9131 on 1 procs for 3322 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.615327014 -233.940531896 -233.940531896 Force two-norm initial, final = 12.4008 1.52307e-11 Force max component initial, final = 11.4921 9.13141e-12 Final line search alpha, max atom move = 1 9.13141e-12 Iterations, force evaluations = 3322 6641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.734 | 41.734 | 41.734 | 0.0 | 78.87 Neigh | 6.6593 | 6.6593 | 6.6593 | 0.0 | 12.59 Comm | 1.5584 | 1.5584 | 1.5584 | 0.0 | 2.95 Output | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.96 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27887 ave 27887 max 27887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27887 Ave neighs/atom = 240.405 Neighbor list builds = 1301 Dangerous builds = 827 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3322 -232.58822 -232.58822 1274.5882 981.02809 -2457.0804 5299.8171 -232.58822 0 3400 -233.40008 -233.40008 28.434818 416.39798 -135.45063 -195.6429 -233.40008 0 3500 -233.63716 -233.63716 61.752811 -267.66959 630.69185 -177.76383 -233.63716 0 3600 -233.88019 -233.88019 16.966122 -100.73801 -10.493066 162.12944 -233.88019 0 3700 -233.91943 -233.91943 54.977667 37.864211 18.152202 108.91659 -233.91943 0 3800 -233.92493 -233.92493 -13.363236 -0.26340184 -97.703591 57.877285 -233.92493 0 3900 -233.92781 -233.92781 -8.4812216 20.903586 -37.700392 -8.6468584 -233.92781 0 4000 -233.92906 -233.92906 3.8523478 2.9662188 7.6162601 0.97456441 -233.92906 0 4100 -233.92936 -233.92936 2.1577224 3.7480397 2.7811721 -0.056044399 -233.92936 0 4200 -233.92975 -233.92975 10.239491 7.3688497 14.048377 9.3012472 -233.92975 0 4300 -233.92993 -233.92993 0.086645066 2.3063848 -0.76047541 -1.2859742 -233.92993 0 4400 -233.92995 -233.92995 -0.59645968 -1.0496703 -0.13106635 -0.60864234 -233.92995 0 4500 -233.92996 -233.92996 -0.024372311 1.4695985 -0.73300476 -0.80971068 -233.92996 0 4600 -233.92997 -233.92997 0.056660668 0.053068164 0.042165525 0.074748313 -233.92997 0 4700 -233.92997 -233.92997 -3.0359713 -1.9410334 -3.8456049 -3.3212756 -233.92997 0 4800 -233.92997 -233.92997 0.013102518 -0.3179757 0.40067159 -0.043388331 -233.92997 0 4900 -233.92997 -233.92997 0.090178345 -0.23586227 0.58925746 -0.082860156 -233.92997 0 5000 -233.92997 -233.92997 -0.045819866 0.37949783 -0.6006929 0.083735471 -233.92997 0 5100 -233.92997 -233.92997 1.0578788 2.2179791 -1.1126511 2.0683085 -233.92997 0 5200 -233.92998 -233.92998 -0.0034371409 0.004874142 -0.030741542 0.015555977 -233.92998 0 5300 -233.92998 -233.92998 -0.0023531227 0.044810249 -0.0016196879 -0.050249929 -233.92998 0 5400 -233.92998 -233.92998 -0.018833944 -0.02858533 -0.0039009949 -0.024015508 -233.92998 0 5500 -233.92998 -233.92998 6.2484351e-05 0.00015957604 -3.8258117e-05 6.6135132e-05 -233.92998 0 5600 -233.92998 -233.92998 0.0015180405 0.0012149052 0.0015744664 0.0017647498 -233.92998 0 5700 -233.92998 -233.92998 9.5456547e-06 7.5637524e-06 1.6045017e-05 5.0281948e-06 -233.92998 0 5800 -233.92998 -233.92998 -2.1742424e-06 -3.1178578e-06 -3.2060206e-06 -1.9884862e-07 -233.92998 0 5900 -233.92998 -233.92998 6.1309887e-06 2.0824088e-06 7.4998161e-06 8.8107413e-06 -233.92998 0 6000 -233.92998 -233.92998 -3.4297829e-07 -1.5699695e-06 7.3894572e-07 -1.9791109e-07 -233.92998 0 6100 -233.92998 -233.92998 2.8406553e-08 -3.6226786e-08 4.2240517e-08 7.9205928e-08 -233.92998 0 6188 -233.92998 -233.92998 -7.6628938e-09 -5.9172313e-09 -1.969203e-09 -1.5102247e-08 -233.92998 0 Loop time of 43.6989 on 1 procs for 2866 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.588221229 -233.929975484 -233.929975484 Force two-norm initial, final = 13.5252 5.45499e-11 Force max component initial, final = 11.5619 3.29445e-11 Final line search alpha, max atom move = 1 3.29445e-11 Iterations, force evaluations = 2866 5730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.696 | 35.696 | 35.696 | 0.0 | 81.69 Neigh | 4.0979 | 4.0979 | 4.0979 | 0.0 | 9.38 Comm | 1.0423 | 1.0423 | 1.0423 | 0.0 | 2.39 Output | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.861 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 Neighbor list builds = 757 Dangerous builds = 459 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6188 -233.67377 -233.67377 250.89328 -1235.7952 1038.6491 949.826 -233.67377 0 6200 -233.69667 -233.69667 -9.7217151 16.695077 -3.0556125 -42.80461 -233.69667 0 6300 -233.70121 -233.70121 -1.2066032 3.2808738 -5.1826787 -1.7180049 -233.70121 0 6400 -233.70132 -233.70132 -0.321224 -0.7509608 -0.10005886 -0.11265234 -233.70132 0 6500 -233.70132 -233.70132 -0.69799442 -0.25555303 -1.6335292 -0.20490102 -233.70132 0 6600 -233.70132 -233.70132 -0.19030498 -0.47460207 -0.23901593 0.14270306 -233.70132 0 6700 -233.70132 -233.70132 -0.18134045 -0.62050257 0.16151047 -0.085029244 -233.70132 0 6800 -233.70132 -233.70132 -0.15878888 -0.20611531 0.03849426 -0.3087456 -233.70132 0 6900 -233.70132 -233.70132 0.051946468 0.22362978 -0.30174962 0.23395925 -233.70132 0 7000 -233.70132 -233.70132 -0.0042385418 0.0029017601 -0.0071252667 -0.008492119 -233.70132 0 7100 -233.70132 -233.70132 0.008384551 0.010121777 0.006723682 0.0083081936 -233.70132 0 7200 -233.70132 -233.70132 6.8041435e-06 -0.00018947423 -0.00024473497 0.00045462163 -233.70132 0 7300 -233.70132 -233.70132 2.1768854e-07 -4.0076582e-05 -2.7165103e-05 6.789475e-05 -233.70132 0 7400 -233.70132 -233.70132 5.7159009e-10 5.748315e-10 9.5449997e-10 1.854388e-10 -233.70132 0 7457 -233.70132 -233.70132 4.7136808e-10 4.8943175e-10 8.9328654e-10 3.1385942e-11 -233.70132 0 Loop time of 18.46 on 1 procs for 1269 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.673766716 -233.701324863 -233.701324863 Force two-norm initial, final = 4.11887 2.91116e-12 Force max component initial, final = 2.69602 1.94697e-12 Final line search alpha, max atom move = 1 1.94697e-12 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.064 | 16.064 | 16.064 | 0.0 | 87.02 Neigh | 0.75337 | 0.75337 | 0.75337 | 0.0 | 4.08 Comm | 0.47919 | 0.47919 | 0.47919 | 0.0 | 2.60 Output | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.00 Modify | 0.0026376 | 0.0026376 | 0.0026376 | 0.0 | 0.01 Other | | 1.16 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27862 ave 27862 max 27862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27862 Ave neighs/atom = 240.19 Neighbor list builds = 152 Dangerous builds = 98 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7457 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7457 -233.7012 -233.7012 1.8617945 3.7451915 0.91081297 0.92937895 -233.7012 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27878 ave 27878 max 27878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27878 Ave neighs/atom = 240.328 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7457 -233.7012 -233.7012 1.8617945 3.7451915 0.91081297 0.92937895 -233.7012 0 7500 -233.7012 -233.7012 6.1223644e-05 -0.0046503919 -0.0015207897 0.0063548524 -233.7012 0 7532 -233.7012 -233.7012 -0.0011472096 0.0028446964 -0.00081192664 -0.0054743986 -233.7012 0 Loop time of 1.0381 on 1 procs for 75 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 = -233.701204606 -233.701204667 -233.701204667 Force two-norm initial, final = 0.00867817 2.18105e-05 Force max component initial, final = 0.008175 1.19496e-05 Final line search alpha, max atom move = 1 1.19496e-05 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90409 | 0.90409 | 0.90409 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065177 | 0.065177 | 0.065177 | 0.0 | 6.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Other | | 0.06864 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27878 ave 27878 max 27878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27878 Ave neighs/atom = 240.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7532 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7532 -233.70118 -233.70118 0.041016047 -0.10090172 0.076528781 0.14742108 -233.70118 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 7532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7532 -233.70118 -233.70118 0.041016047 -0.10090172 0.076528781 0.14742108 -233.70118 0 7600 -233.70118 -233.70118 -0.087842059 -0.019858237 -0.13978889 -0.10387905 -233.70118 0 7700 -233.70118 -233.70118 0.0066172314 0.0046329181 0.0098491134 0.0053696626 -233.70118 0 7800 -233.70118 -233.70118 -2.1219069e-06 -1.5529484e-06 -9.2027529e-06 4.3899807e-06 -233.70118 0 7859 -233.70118 -233.70118 2.1125742e-06 6.7636754e-06 8.7138987e-07 -1.2973428e-06 -233.70118 0 Loop time of 4.55042 on 1 procs for 327 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701176509 -233.701176554 -233.701176554 Force two-norm initial, final = 0.000773865 1.59953e-08 Force max component initial, final = 0.000321792 1.47638e-08 Final line search alpha, max atom move = 1 1.47638e-08 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2409 | 4.2409 | 4.2409 | 0.0 | 93.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037977 | 0.037977 | 0.037977 | 0.0 | 0.83 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.01 Other | | 0.2708 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7859 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7859 -233.70124 -233.70124 -0.049819953 0.18710948 -0.141038 -0.19553134 -233.70124 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 7859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7859 -233.70124 -233.70124 -0.049819953 0.18710948 -0.141038 -0.19553134 -233.70124 0 7900 -233.70124 -233.70124 0.00040999327 -0.013474386 -0.0058368089 0.020541174 -233.70124 0 8000 -233.70124 -233.70124 -0.00015650614 -0.00048683689 -0.00058099851 0.00059831698 -233.70124 0 8100 -233.70124 -233.70124 -0.00048459872 0.00010973133 -0.00070642796 -0.00085709954 -233.70124 0 8200 -233.70124 -233.70124 9.5405335e-06 2.4977604e-05 1.0821197e-05 -7.177201e-06 -233.70124 0 8225 -233.70124 -233.70124 2.9141152e-05 2.8074799e-05 2.8059208e-05 3.1289449e-05 -233.70124 0 Loop time of 5.08994 on 1 procs for 366 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701238021 -233.701238064 -233.701238064 Force two-norm initial, final = 0.000932687 1.11245e-07 Force max component initial, final = 0.000426808 6.82989e-08 Final line search alpha, max atom move = 1 6.82989e-08 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6505 | 4.6505 | 4.6505 | 0.0 | 91.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10116 | 0.10116 | 0.10116 | 0.0 | 1.99 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.01 Other | | 0.3373 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8225 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8225 -233.7012 -233.7012 0.0364661 -0.12997386 0.097922615 0.14144955 -233.7012 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 8225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8225 -233.7012 -233.7012 0.0364661 -0.12997386 0.097922615 0.14144955 -233.7012 0 8300 -233.7012 -233.7012 -0.0011075634 0.0061185318 0.0011358272 -0.010577049 -233.7012 0 8400 -233.7012 -233.7012 -7.1507884e-05 -0.00011497584 -6.4366508e-05 -3.5181306e-05 -233.7012 0 8500 -233.7012 -233.7012 -1.4269921e-05 -2.4878311e-05 -3.5565562e-05 1.763411e-05 -233.7012 0 8575 -233.7012 -233.7012 1.3739516e-08 2.0514081e-08 -3.4082941e-08 5.4787407e-08 -233.7012 0 Loop time of 4.83739 on 1 procs for 350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701196095 -233.701196106 -233.701196106 Force two-norm initial, final = 0.000575416 3.14573e-10 Force max component initial, final = 0.000308757 1.1959e-10 Final line search alpha, max atom move = 1 1.1959e-10 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4298 | 4.4298 | 4.4298 | 0.0 | 91.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018615 | 0.018615 | 0.018615 | 0.0 | 0.38 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.01 Other | | 0.3881 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8575 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8575 -233.70118 -233.70118 0.013441607 -0.057291225 0.043299281 0.054316764 -233.70118 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 8575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8575 -233.70118 -233.70118 0.013441607 -0.057291225 0.043299281 0.054316764 -233.70118 0 8600 -233.70118 -233.70118 -0.0010350582 0.0043146882 -0.0081384592 0.00071859643 -233.70118 0 8700 -233.70118 -233.70118 -0.00041600659 -0.00074733862 -0.00023517223 -0.00026550893 -233.70118 0 8786 -233.70118 -233.70118 -8.4978395e-05 -0.0001437162 -4.6078228e-05 -6.5140759e-05 -233.70118 0 Loop time of 2.92627 on 1 procs for 211 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701176543 -233.701176554 -233.701176554 Force two-norm initial, final = 0.000378447 9.61668e-07 Force max component initial, final = 0.000125056 3.13705e-07 Final line search alpha, max atom move = 1 3.13705e-07 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6368 | 2.6368 | 2.6368 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068077 | 0.068077 | 0.068077 | 0.0 | 2.33 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.01 Other | | 0.2208 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8786 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8786 -233.70118 -233.70118 -0.0096401862 0.015277718 -0.011341371 -0.032856906 -233.70118 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 8786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8786 -233.70118 -233.70118 -0.0096401862 0.015277718 -0.011341371 -0.032856906 -233.70118 0 8800 -233.70118 -233.70118 -0.00012459461 0.0050540282 -0.0056985318 0.0002707198 -233.70118 0 8900 -233.70118 -233.70118 -4.9546547e-05 -5.3413072e-05 1.0226366e-05 -0.00010545293 -233.70118 0 8969 -233.70118 -233.70118 4.3125453e-06 9.6531434e-05 8.4327344e-06 -9.2026532e-05 -233.70118 0 Loop time of 2.53404 on 1 procs for 183 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701179397 -233.701179408 -233.701179408 Force two-norm initial, final = 0.000332785 2.92267e-07 Force max component initial, final = 0.000119192 2.1071e-07 Final line search alpha, max atom move = 1 2.1071e-07 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2756 | 2.2756 | 2.2756 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030123 | 0.030123 | 0.030123 | 0.0 | 1.19 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.01 Other | | 0.2279 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8969 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8969 -233.70118 -233.70118 0.0076634326 -0.016726455 0.012499269 0.027217483 -233.70118 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 8969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8969 -233.70118 -233.70118 0.0076634326 -0.016726455 0.012499269 0.027217483 -233.70118 0 9000 -233.70118 -233.70118 -0.0024468431 -0.0079479597 0.0019197236 -0.0013122931 -233.70118 0 9100 -233.70118 -233.70118 -1.3676538e-06 -0.00016699495 4.9888917e-05 0.00011300307 -233.70118 0 9200 -233.70118 -233.70118 -3.6565817e-08 -2.3916051e-07 -1.737256e-07 3.0318866e-07 -233.70118 0 9251 -233.70118 -233.70118 4.5153435e-09 -5.0304155e-08 1.1046976e-07 -4.6619577e-08 -233.70118 0 Loop time of 3.91905 on 1 procs for 282 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701175177 -233.70117518 -233.70117518 Force two-norm initial, final = 0.000178011 3.00372e-10 Force max component initial, final = 6.1606e-05 2.41134e-10 Final line search alpha, max atom move = 1 2.41134e-10 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6476 | 3.6476 | 3.6476 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12541 | 0.12541 | 0.12541 | 0.0 | 3.20 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.02 Other | | 0.1454 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9251 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9251 -233.70118 -233.70118 0.0019099291 0.0013552514 -0.001157676 0.005532212 -233.70118 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 9251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9251 -233.70118 -233.70118 0.0019099291 0.0013552514 -0.001157676 0.005532212 -233.70118 0 9300 -233.70118 -233.70118 -0.00083825011 0.0053330124 -0.0085987513 0.00075098864 -233.70118 0 9400 -233.70118 -233.70118 -0.00020799461 9.2741997e-06 -0.00034986389 -0.00028339416 -233.70118 0 9500 -233.70118 -233.70118 -1.4153902e-06 1.1941681e-05 -1.1649643e-05 -4.5382084e-06 -233.70118 0 9539 -233.70118 -233.70118 2.36673e-07 -6.304791e-07 2.1318335e-06 -7.9133545e-07 -233.70118 0 Loop time of 4.00539 on 1 procs for 288 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701176551 -233.701176554 -233.701176554 Force two-norm initial, final = 0.00016146 5.32579e-09 Force max component initial, final = 5.75186e-05 4.65339e-09 Final line search alpha, max atom move = 1 4.65339e-09 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7445 | 3.7445 | 3.7445 | 0.0 | 93.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035973 | 0.035973 | 0.035973 | 0.0 | 0.90 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.01 Other | | 0.2242 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9539 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9539 -233.70118 -233.70118 -0.00023434676 -0.0029563278 0.0022918081 -3.8520497e-05 -233.70118 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 9539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9539 -233.70118 -233.70118 -0.00023434676 -0.0029563278 0.0022918081 -3.8520497e-05 -233.70118 0 9600 -233.70118 -233.70118 0.0011960974 0.0011868299 0.00075705811 0.0016444043 -233.70118 0 9700 -233.70118 -233.70118 9.5335937e-06 7.7334088e-06 1.2758007e-05 8.1093658e-06 -233.70118 0 9800 -233.70118 -233.70118 4.6180117e-09 -9.2685103e-08 1.9799353e-07 -9.1454395e-08 -233.70118 0 9900 -233.70118 -233.70118 -1.0234673e-09 -6.6224371e-10 -4.0387608e-09 1.6306026e-09 -233.70118 0 9989 -233.70118 -233.70118 1.8430217e-09 5.4355842e-09 4.0991781e-09 -4.0056972e-09 -233.70118 0 Loop time of 6.22623 on 1 procs for 450 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701175166 -233.701175166 -233.701175166 Force two-norm initial, final = 8.08905e-05 1.74525e-11 Force max component initial, final = 2.8656e-05 1.18648e-11 Final line search alpha, max atom move = 1 1.18648e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7279 | 5.7279 | 5.7279 | 0.0 | 92.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10161 | 0.10161 | 0.10161 | 0.0 | 1.63 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.01 Other | | 0.3957 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9989 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9989 -233.70118 -233.70118 -0.0016718926 0.001588868 -0.0011224729 -0.0054820728 -233.70118 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 9989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9989 -233.70118 -233.70118 -0.0016718926 0.001588868 -0.0011224729 -0.0054820728 -233.70118 0 10000 -233.70118 -233.70118 -0.0010192396 0.020767373 -0.010552164 -0.013272927 -233.70118 0 10100 -233.70118 -233.70118 -2.7247817e-06 1.3664222e-05 -1.7841931e-05 -3.9966356e-06 -233.70118 0 10200 -233.70118 -233.70118 -2.0949829e-06 -2.1982869e-06 -7.567515e-07 -3.3299102e-06 -233.70118 0 10300 -233.70118 -233.70118 -6.9241281e-09 -2.293675e-08 1.6873578e-08 -1.4709213e-08 -233.70118 0 10320 -233.70118 -233.70118 3.2794539e-09 -1.445039e-08 1.6370909e-08 7.9178431e-09 -233.70118 0 Loop time of 4.57458 on 1 procs for 331 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701175179 -233.70117518 -233.70117518 Force two-norm initial, final = 8.15037e-05 5.19702e-11 Force max component initial, final = 2.92688e-05 3.57346e-11 Final line search alpha, max atom move = 1 3.57346e-11 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2317 | 4.2317 | 4.2317 | 0.0 | 92.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05843 | 0.05843 | 0.05843 | 0.0 | 1.28 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.01 Other | | 0.2836 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10320 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10320 -233.70117 -233.70117 0.0010160453 -0.001363959 0.0009889514 0.0034231434 -233.70117 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 10320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10320 -233.70117 -233.70117 0.0010160453 -0.001363959 0.0009889514 0.0034231434 -233.70117 0 10400 -233.70117 -233.70117 3.9373724e-05 0.0012275505 -0.00040127445 -0.00070815483 -233.70117 0 10500 -233.70117 -233.70117 -5.1660454e-09 8.3756429e-08 -4.4006482e-08 -5.5248083e-08 -233.70117 0 10571 -233.70117 -233.70117 -1.6727172e-09 -1.5261077e-09 -1.6299713e-09 -1.8620725e-09 -233.70117 0 Loop time of 3.51316 on 1 procs for 251 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701174998 -233.701174998 -233.701174998 Force two-norm initial, final = 4.11185e-05 9.83806e-12 Force max component initial, final = 1.47625e-05 4.06455e-12 Final line search alpha, max atom move = 1 4.06455e-12 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1455 | 3.1455 | 3.1455 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070719 | 0.070719 | 0.070719 | 0.0 | 2.01 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.01 Other | | 0.2963 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10571 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10571 -233.70118 -233.70118 0.00065671338 -0.00022780443 0.00013589515 0.0020620494 -233.70118 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 10571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10571 -233.70118 -233.70118 0.00065671338 -0.00022780443 0.00013589515 0.0020620494 -233.70118 0 10600 -233.70118 -233.70118 -0.00094664364 -0.0007557719 -0.00094200566 -0.0011421534 -233.70118 0 10700 -233.70118 -233.70118 -8.6813811e-07 2.170555e-06 -3.8899696e-06 -8.8499977e-07 -233.70118 0 10800 -233.70118 -233.70118 -3.1155896e-07 -2.5745905e-07 -3.1087881e-07 -3.6633902e-07 -233.70118 0 10900 -233.70118 -233.70118 -1.6462866e-09 -3.414418e-09 5.3358138e-11 -1.5777999e-09 -233.70118 0 10926 -233.70118 -233.70118 -1.551737e-10 -6.3156233e-10 1.6247819e-09 -1.4587407e-09 -233.70118 0 Loop time of 4.92844 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701175166 -233.701175166 -233.701175166 Force two-norm initial, final = 4.05008e-05 5.78812e-12 Force max component initial, final = 1.45071e-05 3.54659e-12 Final line search alpha, max atom move = 1 3.54659e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5357 | 4.5357 | 4.5357 | 0.0 | 92.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096679 | 0.096679 | 0.096679 | 0.0 | 1.96 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.02 Other | | 0.2952 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10926 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10926 -233.70118 -233.70118 -0.000283334 -2.8477256e-05 3.8977192e-05 -0.00086050195 -233.70118 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 10926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10926 -233.70118 -233.70118 -0.000283334 -2.8477256e-05 3.8977192e-05 -0.00086050195 -233.70118 0 11000 -233.70118 -233.70118 -8.447259e-05 -0.00011020906 -0.00011822298 -2.4985729e-05 -233.70118 0 11100 -233.70118 -233.70118 -3.593693e-07 -4.0039748e-07 -2.9119412e-07 -3.865163e-07 -233.70118 0 11200 -233.70118 -233.70118 -1.7741815e-09 -2.881994e-09 -2.6152841e-09 1.7473353e-10 -233.70118 0 11226 -233.70118 -233.70118 1.3653329e-10 -2.0366398e-10 2.0161317e-10 4.1165067e-10 -233.70118 0 Loop time of 4.19518 on 1 procs for 300 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701175038 -233.701175038 -233.701175038 Force two-norm initial, final = 2.0209e-05 1.88456e-12 Force max component initial, final = 7.22151e-06 8.98555e-13 Final line search alpha, max atom move = 1 8.98555e-13 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.891 | 3.891 | 3.891 | 0.0 | 92.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085618 | 0.085618 | 0.085618 | 0.0 | 2.04 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.00 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.01 Other | | 0.2178 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11226 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11226 -233.70117 -233.70117 -0.0003731656 0.00025555838 -0.00017428384 -0.0012007713 -233.70117 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 11226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11226 -233.70117 -233.70117 -0.0003731656 0.00025555838 -0.00017428384 -0.0012007713 -233.70117 0 11300 -233.70117 -233.70117 0.00088208276 0.00019086379 0.0016692522 0.00078613234 -233.70117 0 11400 -233.70117 -233.70117 1.3911935e-08 1.588697e-08 2.0038703e-08 5.8101316e-09 -233.70117 0 11426 -233.70117 -233.70117 -6.7765937e-08 -1.0893273e-07 -4.8577154e-08 -4.5787929e-08 -233.70117 0 Loop time of 2.78527 on 1 procs for 200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701174998 -233.701174998 -233.701174998 Force two-norm initial, final = 2.0306e-05 2.80134e-10 Force max component initial, final = 7.28537e-06 2.37779e-10 Final line search alpha, max atom move = 1 2.37779e-10 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5268 | 2.5268 | 2.5268 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067873 | 0.067873 | 0.067873 | 0.0 | 2.44 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.01 Other | | 0.1901 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11426 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11426 -233.70118 -233.70118 -0.0004630651 0.00053948497 -0.00038759191 -0.0015410884 -233.70118 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 11426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11426 -233.70118 -233.70118 -0.0004630651 0.00053948497 -0.00038759191 -0.0015410884 -233.70118 0 11500 -233.70118 -233.70118 0.00016591243 0.00010389975 0.0002021431 0.00019169445 -233.70118 0 11521 -233.70118 -233.70118 -4.1258671e-06 2.9763034e-06 -5.5339831e-07 -1.4800506e-05 -233.70118 0 Loop time of 1.31765 on 1 procs for 95 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 = -233.701175045 -233.701175045 -233.701175045 Force two-norm initial, final = 2.04605e-05 3.35409e-08 Force max component initial, final = 7.34922e-06 3.23067e-08 Final line search alpha, max atom move = 1 3.23067e-08 Iterations, force evaluations = 95 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2446 | 1.2446 | 1.2446 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051064 | 0.0051064 | 0.0051064 | 0.0 | 0.39 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Other | | 0.06768 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11521 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11521 -233.70118 -233.70118 0.00023862876 -0.00030241524 0.00021994935 0.00079835216 -233.70118 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 11521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11521 -233.70118 -233.70118 0.00023862876 -0.00030241524 0.00021994935 0.00079835216 -233.70118 0 11600 -233.70118 -233.70118 4.6054868e-06 3.8972e-06 5.2558272e-06 4.6634333e-06 -233.70118 0 Loop time of 1.10476 on 1 procs for 79 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.701175011 -233.701175011 -233.701175011 Force two-norm initial, final = 1.02495e-05 7.58067e-08 Force max component initial, final = 3.68336e-06 1.79226e-08 Final line search alpha, max atom move = 0.5 8.9613e-09 Iterations, force evaluations = 79 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0064 | 1.0064 | 1.0064 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043697 | 0.0043697 | 0.0043697 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Other | | 0.09385 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11600 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11600 -233.70117 -233.70117 0.00022490221 -0.00023048554 0.00017244373 0.00073274843 -233.70117 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 11600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11600 -233.70117 -233.70117 0.00022490221 -0.00023048554 0.00017244373 0.00073274843 -233.70117 0 11680 -233.70117 -233.70117 -9.508865e-09 -1.6036976e-06 -3.2110398e-06 4.7862108e-06 -233.70117 0 Loop time of 1.10734 on 1 procs for 80 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.701174998 -233.701174998 -233.701174998 Force two-norm initial, final = 1.0212e-05 4.04012e-08 Force max component initial, final = 3.68214e-06 1.04474e-08 Final line search alpha, max atom move = 0.5 5.22369e-09 Iterations, force evaluations = 80 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0132 | 1.0132 | 1.0132 | 0.0 | 91.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081663 | 0.081663 | 0.081663 | 0.0 | 7.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Other | | 0.01234 | | | 1.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11680 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11680 -233.70118 -233.70118 0.00019782925 -0.00016497753 0.00011066192 0.00064780336 -233.70118 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 11680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11680 -233.70118 -233.70118 0.00019782925 -0.00016497753 0.00011066192 0.00064780336 -233.70118 0 11700 -233.70118 -233.70118 6.5749941e-05 0.00011793583 -2.077116e-05 0.00010008516 -233.70118 0 11755 -233.70118 -233.70118 -0.0002841395 -0.00024183921 -0.00031521142 -0.00029536786 -233.70118 0 Loop time of 1.0589 on 1 procs for 75 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701175007 -233.701175007 -233.701175007 Force two-norm initial, final = 1.01693e-05 1.08536e-06 Force max component initial, final = 3.65783e-06 6.88046e-07 Final line search alpha, max atom move = 1 6.88046e-07 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99 | 0.99 | 0.99 | 0.0 | 93.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020319 | 0.020319 | 0.020319 | 0.0 | 1.92 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Other | | 0.04838 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11755 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11755 -233.70117 -233.70117 -0.00038024492 -0.0001690509 -0.0003654652 -0.00060621867 -233.70117 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 11755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11755 -233.70117 -233.70117 -0.00038024492 -0.0001690509 -0.0003654652 -0.00060621867 -233.70117 0 11800 -233.70117 -233.70117 0.0001288919 5.093069e-05 0.00019859602 0.00013714899 -233.70117 0 11900 -233.70117 -233.70117 -1.2641405e-08 -1.0516128e-08 -1.2495802e-08 -1.4912283e-08 -233.70117 0 11965 -233.70117 -233.70117 2.2618511e-09 4.5560724e-09 2.7975921e-09 -5.6811109e-10 -233.70117 0 Loop time of 2.9223 on 1 procs for 210 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 = -233.701175 -233.701175 -233.701175 Force two-norm initial, final = 5.26855e-06 1.42605e-11 Force max component initial, final = 1.83612e-06 9.94504e-12 Final line search alpha, max atom move = 1 9.94504e-12 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6581 | 2.6581 | 2.6581 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15001 | 0.15001 | 0.15001 | 0.0 | 5.13 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.01 Other | | 0.1137 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11965 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11965 -233.70117 -233.70117 -0.00010171762 9.0545065e-05 -6.3579681e-05 -0.00033211825 -233.70117 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 11965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11965 -233.70117 -233.70117 -0.00010171762 9.0545065e-05 -6.3579681e-05 -0.00033211825 -233.70117 0 12000 -233.70117 -233.70117 1.0350966e-05 -0.00074600977 -0.00020448949 0.00098155216 -233.70117 0 12100 -233.70117 -233.70117 4.9439351e-09 1.2298184e-07 -5.0513665e-08 -5.7636374e-08 -233.70117 0 12156 -233.70117 -233.70117 -8.1786768e-10 -1.192979e-09 -3.3232489e-09 2.0626248e-09 -233.70117 0 Loop time of 2.66359 on 1 procs for 191 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701174998 -233.701174998 -233.701174998 Force two-norm initial, final = 5.08933e-06 1.05388e-11 Force max component initial, final = 1.82733e-06 7.25402e-12 Final line search alpha, max atom move = 1 7.25402e-12 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.452 | 2.452 | 2.452 | 0.0 | 92.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030666 | 0.030666 | 0.030666 | 0.0 | 1.15 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.020792 | 0.020792 | 0.020792 | 0.0 | 0.78 Other | | 0.1601 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:03:01 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.93959 4.93959 4.93959 Created orthogonal box = (0 0 0) to (6.04973 3.49282 165.409) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.06631 6.98563 8.55561 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 1 1 28 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) = 4.405 | 4.405 | 4.405 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -232.61533 -232.61533 1256.0846 -749.83573 -749.83573 5267.9251 -232.61533 0 100 -233.27646 -233.27646 -28.829401 -76.380934 -40.707694 30.600424 -233.27646 0 200 -233.2807 -233.2807 40.494445 50.488996 -56.796319 127.79066 -233.2807 0 300 -233.28358 -233.28358 -24.18618 7.1579296 -51.108381 -28.608089 -233.28358 0 400 -233.72103 -233.72103 -104.17343 -329.80968 246.63863 -229.34925 -233.72103 0 500 -233.84389 -233.84389 18.13514 93.163677 -126.78485 88.026597 -233.84389 0 600 -233.88021 -233.88021 0.41118968 71.615018 -58.57665 -11.804799 -233.88021 0 700 -233.91104 -233.91104 -9.8700948 -4.0867888 -21.755221 -3.7682745 -233.91104 0 800 -233.91837 -233.91837 -6.3226244 -39.86213 8.000192 12.894065 -233.91837 0 900 -233.92289 -233.92289 1.4151715 -0.73140219 3.5873664 1.3895502 -233.92289 0 1000 -233.92728 -233.92728 -55.174914 -190.84368 14.328056 10.990885 -233.92728 0 1100 -233.93635 -233.93635 22.674324 -50.015757 22.877904 95.160826 -233.93635 0 1200 -233.9377 -233.9377 14.787656 20.612099 29.403651 -5.6527822 -233.9377 0 1300 -233.93934 -233.93934 4.0258283 -12.0015 26.25846 -2.1794756 -233.93934 0 1400 -233.93974 -233.93974 -2.6496243 -3.0571044 -2.6453213 -2.2464472 -233.93974 0 1500 -233.94021 -233.94021 -9.3526583 -19.134005 -7.9271961 -0.9967735 -233.94021 0 1600 -233.9403 -233.9403 10.345866 15.610182 3.8152782 11.612138 -233.9403 0 1700 -233.94035 -233.94035 8.7734047 5.5370937 17.29899 3.4841299 -233.94035 0 1800 -233.94043 -233.94043 6.1374206 -1.4178939 11.258232 8.5719242 -233.94043 0 1900 -233.94052 -233.94052 5.1543011 0.99047303 10.104369 4.3680612 -233.94052 0 2000 -233.94053 -233.94053 0.0062820724 0.56803691 -0.66446785 0.11527716 -233.94053 0 2100 -233.94053 -233.94053 0.11497638 0.33807713 -0.25650412 0.26335613 -233.94053 0 2200 -233.94053 -233.94053 0.073544686 0.1935362 0.17664817 -0.14955031 -233.94053 0 2300 -233.94053 -233.94053 0.0014678653 -0.00090444162 -0.0085470606 0.013855098 -233.94053 0 2400 -233.94053 -233.94053 -0.00032093046 -0.0081965212 0.00085715873 0.0063765711 -233.94053 0 2500 -233.94053 -233.94053 0.00092186487 -0.00095080997 0.0041677283 -0.00045132373 -233.94053 0 2600 -233.94053 -233.94053 0.0016905232 0.0018023021 0.0004764596 0.0027928079 -233.94053 0 2700 -233.94053 -233.94053 0.00012801938 0.00070267372 -0.00045849916 0.00013988357 -233.94053 0 2800 -233.94053 -233.94053 3.1695417e-06 3.1840996e-05 1.212513e-05 -3.4457501e-05 -233.94053 0 2900 -233.94053 -233.94053 4.5565728e-06 1.7142805e-05 1.2723721e-05 -1.6196808e-05 -233.94053 0 3000 -233.94053 -233.94053 6.5020379e-08 -3.8538904e-07 3.9855927e-07 1.8189091e-07 -233.94053 0 3100 -233.94053 -233.94053 4.1111091e-09 -9.131706e-10 3.0449375e-08 -1.7202877e-08 -233.94053 0 3200 -233.94053 -233.94053 -3.1682887e-09 -4.2310475e-09 6.9492465e-10 -5.9687432e-09 -233.94053 0 3300 -233.94053 -233.94053 8.697903e-09 8.9357271e-10 1.457265e-08 1.0627486e-08 -233.94053 0 3322 -233.94053 -233.94053 -1.0005722e-09 -3.9824106e-09 -3.2051072e-09 4.1858011e-09 -233.94053 0 Loop time of 51.4019 on 1 procs for 3322 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.615327014 -233.940531896 -233.940531896 Force two-norm initial, final = 12.4008 1.52307e-11 Force max component initial, final = 11.4921 9.13141e-12 Final line search alpha, max atom move = 1 9.13141e-12 Iterations, force evaluations = 3322 6641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.621 | 39.621 | 39.621 | 0.0 | 77.08 Neigh | 6.8748 | 6.8748 | 6.8748 | 0.0 | 13.37 Comm | 1.7431 | 1.7431 | 1.7431 | 0.0 | 3.39 Output | 0.02175 | 0.02175 | 0.02175 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.142 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27887 ave 27887 max 27887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27887 Ave neighs/atom = 240.405 Neighbor list builds = 1301 Dangerous builds = 827 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3322 -232.58822 -232.58822 1274.5882 981.02809 -2457.0804 5299.8171 -232.58822 0 3400 -233.40008 -233.40008 28.434818 416.39798 -135.45063 -195.6429 -233.40008 0 3500 -233.63716 -233.63716 61.752811 -267.66959 630.69185 -177.76383 -233.63716 0 3600 -233.88019 -233.88019 16.966122 -100.73801 -10.493066 162.12944 -233.88019 0 3700 -233.91943 -233.91943 54.977667 37.864211 18.152202 108.91659 -233.91943 0 3800 -233.92493 -233.92493 -13.363236 -0.26340184 -97.703591 57.877285 -233.92493 0 3900 -233.92781 -233.92781 -8.4812216 20.903586 -37.700392 -8.6468584 -233.92781 0 4000 -233.92906 -233.92906 3.8523478 2.9662188 7.6162601 0.97456441 -233.92906 0 4100 -233.92936 -233.92936 2.1577224 3.7480397 2.7811721 -0.056044399 -233.92936 0 4200 -233.92975 -233.92975 10.239491 7.3688497 14.048377 9.3012472 -233.92975 0 4300 -233.92993 -233.92993 0.086645066 2.3063848 -0.76047541 -1.2859742 -233.92993 0 4400 -233.92995 -233.92995 -0.59645968 -1.0496703 -0.13106635 -0.60864234 -233.92995 0 4500 -233.92996 -233.92996 -0.024372311 1.4695985 -0.73300476 -0.80971068 -233.92996 0 4600 -233.92997 -233.92997 0.056660668 0.053068164 0.042165525 0.074748313 -233.92997 0 4700 -233.92997 -233.92997 -3.0359713 -1.9410334 -3.8456049 -3.3212756 -233.92997 0 4800 -233.92997 -233.92997 0.013102518 -0.3179757 0.40067159 -0.043388331 -233.92997 0 4900 -233.92997 -233.92997 0.090178345 -0.23586227 0.58925746 -0.082860156 -233.92997 0 5000 -233.92997 -233.92997 -0.045819866 0.37949783 -0.6006929 0.083735471 -233.92997 0 5100 -233.92997 -233.92997 1.0578788 2.2179791 -1.1126511 2.0683085 -233.92997 0 5200 -233.92998 -233.92998 -0.0034371409 0.004874142 -0.030741542 0.015555977 -233.92998 0 5300 -233.92998 -233.92998 -0.0023531227 0.044810249 -0.0016196879 -0.050249929 -233.92998 0 5400 -233.92998 -233.92998 -0.018833944 -0.02858533 -0.0039009949 -0.024015508 -233.92998 0 5500 -233.92998 -233.92998 6.2484351e-05 0.00015957604 -3.8258117e-05 6.6135132e-05 -233.92998 0 5600 -233.92998 -233.92998 0.0015180405 0.0012149052 0.0015744664 0.0017647498 -233.92998 0 5700 -233.92998 -233.92998 9.5456547e-06 7.5637524e-06 1.6045017e-05 5.0281948e-06 -233.92998 0 5800 -233.92998 -233.92998 -2.1742424e-06 -3.1178578e-06 -3.2060206e-06 -1.9884862e-07 -233.92998 0 5900 -233.92998 -233.92998 6.1309887e-06 2.0824088e-06 7.4998161e-06 8.8107413e-06 -233.92998 0 6000 -233.92998 -233.92998 -3.4297829e-07 -1.5699695e-06 7.3894572e-07 -1.9791109e-07 -233.92998 0 6100 -233.92998 -233.92998 2.8406553e-08 -3.6226786e-08 4.2240517e-08 7.9205928e-08 -233.92998 0 6188 -233.92998 -233.92998 -7.6628938e-09 -5.9172313e-09 -1.969203e-09 -1.5102247e-08 -233.92998 0 Loop time of 42.2208 on 1 procs for 2866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -232.588221229 -233.929975484 -233.929975484 Force two-norm initial, final = 13.5252 5.45499e-11 Force max component initial, final = 11.5619 3.29445e-11 Final line search alpha, max atom move = 1 3.29445e-11 Iterations, force evaluations = 2866 5730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.686 | 34.686 | 34.686 | 0.0 | 82.15 Neigh | 3.983 | 3.983 | 3.983 | 0.0 | 9.43 Comm | 1.0799 | 1.0799 | 1.0799 | 0.0 | 2.56 Output | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.471 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 Neighbor list builds = 757 Dangerous builds = 459 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6188 -233.93129 -233.93129 -18.31217 -2.6533711 -6.6288043 -45.654336 -233.93129 0 6200 -233.9313 -233.9313 -0.67562496 -0.9134428 -0.55623931 -0.55719277 -233.9313 0 6300 -233.9313 -233.9313 0.20097216 0.23712175 0.13978068 0.22601406 -233.9313 0 6400 -233.9313 -233.9313 -0.060473429 -0.15456498 -0.026392998 -0.00046231196 -233.9313 0 6500 -233.9313 -233.9313 -6.2737036e-05 0.00080131124 -0.00032205247 -0.00066746988 -233.9313 0 6600 -233.9313 -233.9313 7.9151443e-06 9.577343e-06 6.4982359e-06 7.6698541e-06 -233.9313 0 6681 -233.9313 -233.9313 -8.5475531e-09 9.2263226e-09 3.2343684e-09 -3.810335e-08 -233.9313 0 Loop time of 6.69833 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.93128804 -233.931304562 -233.931304562 Force two-norm initial, final = 0.100926 8.65151e-11 Force max component initial, final = 0.0996 8.31274e-11 Final line search alpha, max atom move = 1 8.31274e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0811 | 6.0811 | 6.0811 | 0.0 | 90.78 Neigh | 0.023779 | 0.023779 | 0.023779 | 0.0 | 0.36 Comm | 0.10855 | 0.10855 | 0.10855 | 0.0 | 1.62 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.02 Other | | 0.4837 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4931 ave 4931 max 4931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27766 ave 27766 max 27766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27766 Ave neighs/atom = 239.362 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 : 6681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6681 -233.67405 -233.67405 257.60355 -1233.4516 1038.0726 968.18964 -233.67405 0 6700 -233.69897 -233.69897 174.84806 141.70631 210.89998 171.93789 -233.69897 0 6800 -233.7019 -233.7019 1.7462369 -2.7532749 3.8469912 4.1449944 -233.7019 0 6900 -233.70198 -233.70198 -0.45594953 -1.368603 0.25309996 -0.25234553 -233.70198 0 7000 -233.70198 -233.70198 -0.093777324 0.0086683573 -0.26786962 -0.022130713 -233.70198 0 7100 -233.70198 -233.70198 -0.076722268 -0.15145298 -0.060012984 -0.018700844 -233.70198 0 7200 -233.70198 -233.70198 -0.032517842 -0.031475878 -0.026718855 -0.039358792 -233.70198 0 7300 -233.70198 -233.70198 -0.00013732437 -0.00023201107 -0.00017074658 -9.2154628e-06 -233.70198 0 7400 -233.70198 -233.70198 -0.00018276753 -0.00016318639 -0.00016817809 -0.00021693812 -233.70198 0 7500 -233.70198 -233.70198 -1.5960806e-08 -1.4046135e-08 -1.7678831e-08 -1.6157452e-08 -233.70198 0 7600 -233.70198 -233.70198 1.203741e-09 3.1486258e-09 7.9238343e-10 -3.2978632e-10 -233.70198 0 7642 -233.70198 -233.70198 -8.7059273e-10 1.4265759e-09 -1.1048262e-09 -2.9335279e-09 -233.70198 0 Loop time of 13.6711 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 = -233.674050147 -233.70197903 -233.70197903 Force two-norm initial, final = 4.13524 7.58958e-12 Force max component initial, final = 2.6908 6.39671e-12 Final line search alpha, max atom move = 1 6.39671e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.002 | 12.002 | 12.002 | 0.0 | 87.79 Neigh | 0.51232 | 0.51232 | 0.51232 | 0.0 | 3.75 Comm | 0.23984 | 0.23984 | 0.23984 | 0.0 | 1.75 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0020096 | 0.0020096 | 0.0020096 | 0.0 | 0.01 Other | | 0.9144 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7642 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7642 -233.70184 -233.70184 1.8664369 3.7206141 0.93270121 0.94599542 -233.70184 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: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7642 -233.70184 -233.70184 1.8664369 3.7206141 0.93270121 0.94599542 -233.70184 0 7700 -233.70184 -233.70184 -0.0084264897 -0.011422107 -0.008116866 -0.0057404958 -233.70184 0 7800 -233.70184 -233.70184 -0.00024376094 -0.00053667309 -0.00011532629 -7.9283445e-05 -233.70184 0 7900 -233.70184 -233.70184 -7.0548846e-06 -3.0810028e-06 5.0105759e-05 -6.818941e-05 -233.70184 0 8000 -233.70184 -233.70184 7.912581e-10 -1.0437453e-07 1.632519e-07 -5.6503599e-08 -233.70184 0 8088 -233.70184 -233.70184 -2.2319551e-09 -8.243513e-10 -2.7200719e-09 -3.151442e-09 -233.70184 0 Loop time of 6.01539 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701843769 -233.701843831 -233.701843831 Force two-norm initial, final = 0.0086475 1.3997e-11 Force max component initial, final = 0.00812113 6.87881e-12 Final line search alpha, max atom move = 1 6.87881e-12 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4036 | 5.4036 | 5.4036 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10155 | 0.10155 | 0.10155 | 0.0 | 1.69 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.02 Other | | 0.5091 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8088 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8088 -233.7018 -233.7018 0.046712319 -0.12836686 0.098959894 0.16954392 -233.7018 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8088 -233.7018 -233.7018 0.046712319 -0.12836686 0.098959894 0.16954392 -233.7018 0 8100 -233.7018 -233.7018 0.0090694407 0.20677707 -0.030812043 -0.1487567 -233.7018 0 8200 -233.7018 -233.7018 0.0011397171 0.0034262203 -0.0065819737 0.0065749047 -233.7018 0 8300 -233.7018 -233.7018 0.0012567139 0.0027678268 -7.452823e-05 0.001076843 -233.7018 0 8388 -233.7018 -233.7018 -7.1388403e-06 -2.8147192e-05 5.0972965e-06 1.6333747e-06 -233.7018 0 Loop time of 4.03151 on 1 procs for 300 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 = -233.701800743 -233.701800786 -233.701800786 Force two-norm initial, final = 0.000827119 8.84557e-08 Force max component initial, final = 0.000370072 6.14383e-08 Final line search alpha, max atom move = 1 6.14383e-08 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6588 | 3.6588 | 3.6588 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093555 | 0.093555 | 0.093555 | 0.0 | 2.32 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.02 Other | | 0.2785 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8388 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8388 -233.70185 -233.70185 -0.045259434 0.16278048 -0.11963752 -0.17892125 -233.70185 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8388 -233.70185 -233.70185 -0.045259434 0.16278048 -0.11963752 -0.17892125 -233.70185 0 8400 -233.70185 -233.70185 0.09246933 0.17541732 0.015575769 0.086414901 -233.70185 0 8500 -233.70185 -233.70185 0.074001547 0.051659791 0.1608123 0.0095325558 -233.70185 0 8600 -233.70185 -233.70185 0.0022680852 0.0043912686 -0.00014066053 0.0025536476 -233.70185 0 8700 -233.70185 -233.70185 2.2934253e-05 -0.00010638035 -7.8768529e-05 0.00025395164 -233.70185 0 8800 -233.70185 -233.70185 -2.1469057e-07 -2.2242121e-07 -2.0449315e-07 -2.1715736e-07 -233.70185 0 8834 -233.70185 -233.70185 -5.1085559e-09 -5.2493871e-08 1.9102696e-08 1.8065506e-08 -233.70185 0 Loop time of 5.96633 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701847358 -233.7018474 -233.7018474 Force two-norm initial, final = 0.000879075 1.3231e-10 Force max component initial, final = 0.00039054 1.14581e-10 Final line search alpha, max atom move = 1 1.14581e-10 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3522 | 5.3522 | 5.3522 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10107 | 0.10107 | 0.10107 | 0.0 | 1.69 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.02 Other | | 0.512 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8834 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8834 -233.70181 -233.70181 0.034149587 -0.1178963 0.087224413 0.13312065 -233.70181 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8834 -233.70181 -233.70181 0.034149587 -0.1178963 0.087224413 0.13312065 -233.70181 0 8900 -233.70181 -233.70181 0.034174084 0.036244525 0.045614631 0.020663097 -233.70181 0 9000 -233.70181 -233.70181 0.00088625773 0.00097776638 0.00090504876 0.00077595805 -233.70181 0 9100 -233.70181 -233.70181 0.00090135912 0.0011637166 0.00091199609 0.00062836466 -233.70181 0 9200 -233.70181 -233.70181 -4.0943609e-07 -9.1765493e-07 -6.1512615e-07 3.044728e-07 -233.70181 0 9300 -233.70181 -233.70181 -2.120265e-09 -1.0161048e-09 -3.9335106e-09 -1.4111797e-09 -233.70181 0 9316 -233.70181 -233.70181 1.5846981e-09 2.1349996e-09 7.0982454e-10 1.9092701e-09 -233.70181 0 Loop time of 6.48058 on 1 procs for 482 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701812875 -233.701812886 -233.701812886 Force two-norm initial, final = 0.000544323 8.74239e-12 Force max component initial, final = 0.000290569 4.66017e-12 Final line search alpha, max atom move = 1 4.66017e-12 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1806 | 6.1806 | 6.1806 | 0.0 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066333 | 0.066333 | 0.066333 | 0.0 | 1.02 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.02 Other | | 0.2325 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9316 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9316 -233.7018 -233.7018 0.011159238 -0.045102115 0.032572927 0.046006903 -233.7018 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9316 -233.7018 -233.7018 0.011159238 -0.045102115 0.032572927 0.046006903 -233.7018 0 9400 -233.7018 -233.7018 0.00018489139 -0.00035020561 0.00065383446 0.00025104532 -233.7018 0 9500 -233.7018 -233.7018 1.5151378e-05 7.6184229e-05 4.4676021e-07 -3.1176856e-05 -233.7018 0 9600 -233.7018 -233.7018 1.4764364e-06 2.4967628e-06 1.3785032e-06 5.5404303e-07 -233.7018 0 9700 -233.7018 -233.7018 -7.1138197e-09 -3.0834703e-09 -1.1819977e-08 -6.4380122e-09 -233.7018 0 9800 -233.7018 -233.7018 1.1074712e-09 6.7756007e-12 3.4621194e-09 -1.4648144e-10 -233.7018 0 9802 -233.7018 -233.7018 2.1022486e-10 4.8970968e-10 -3.0589663e-10 4.4686151e-10 -233.7018 0 Loop time of 6.51703 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701800775 -233.701800786 -233.701800786 Force two-norm initial, final = 0.000359812 2.60102e-12 Force max component initial, final = 0.000124956 1.06891e-12 Final line search alpha, max atom move = 1 1.06891e-12 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8478 | 5.8478 | 5.8478 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12401 | 0.12401 | 0.12401 | 0.0 | 1.90 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.02 Other | | 0.544 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9802 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9802 -233.70181 -233.70181 -0.011832841 0.027693062 -0.022078318 -0.041113266 -233.70181 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9802 -233.70181 -233.70181 -0.011832841 0.027693062 -0.022078318 -0.041113266 -233.70181 0 9900 -233.70181 -233.70181 0.00010219744 5.3479573e-05 7.0731514e-06 0.00024603958 -233.70181 0 10000 -233.70181 -233.70181 0.00020497008 0.00024464258 0.00019347735 0.00017679031 -233.70181 0 10100 -233.70181 -233.70181 3.2070122e-09 5.2097374e-09 -9.5906675e-09 1.4001967e-08 -233.70181 0 10187 -233.70181 -233.70181 -8.9409378e-09 -8.713918e-09 -4.4606856e-09 -1.364821e-08 -233.70181 0 Loop time of 5.18898 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701811091 -233.701811101 -233.701811101 Force two-norm initial, final = 0.000343758 4.0404e-11 Force max component initial, final = 0.000121129 2.97906e-11 Final line search alpha, max atom move = 1 2.97906e-11 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7128 | 4.7128 | 4.7128 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10225 | 0.10225 | 0.10225 | 0.0 | 1.97 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.02 Other | | 0.3731 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10187 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10187 -233.7018 -233.7018 0.0087973377 -0.022969127 0.017889477 0.031471663 -233.7018 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10187 -233.7018 -233.7018 0.0087973377 -0.022969127 0.017889477 0.031471663 -233.7018 0 10200 -233.7018 -233.7018 0.0016713806 -0.00093719091 0.0044400754 0.0015112574 -233.7018 0 10300 -233.7018 -233.7018 0.00043008701 -4.21675e-05 0.0010537842 0.00027864428 -233.7018 0 10400 -233.7018 -233.7018 -3.6331179e-06 -1.3448867e-05 6.2629253e-07 1.9232212e-06 -233.7018 0 10500 -233.7018 -233.7018 6.5514676e-11 -5.1252853e-09 9.699167e-09 -4.3773377e-09 -233.7018 0 10600 -233.7018 -233.7018 2.4729263e-09 3.2069956e-09 -1.079482e-09 5.2912654e-09 -233.7018 0 10627 -233.7018 -233.7018 5.8516234e-10 1.5659146e-09 1.8668498e-11 1.7090393e-10 -233.7018 0 Loop time of 5.92099 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701803139 -233.701803141 -233.701803141 Force two-norm initial, final = 0.000186894 3.84107e-12 Force max component initial, final = 6.86948e-05 3.418e-12 Final line search alpha, max atom move = 1 3.418e-12 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4498 | 5.4498 | 5.4498 | 0.0 | 92.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16215 | 0.16215 | 0.16215 | 0.0 | 2.74 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.02 Other | | 0.308 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10627 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10627 -233.7018 -233.7018 0.0030493079 -0.0047702794 0.0042266344 0.0096915685 -233.7018 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10627 -233.7018 -233.7018 0.0030493079 -0.0047702794 0.0042266344 0.0096915685 -233.7018 0 10700 -233.7018 -233.7018 -0.00010366332 0.0023809997 -0.0029182752 0.0002262856 -233.7018 0 10800 -233.7018 -233.7018 7.0191916e-06 -6.3223055e-06 -9.4992916e-05 0.0001223728 -233.7018 0 10900 -233.7018 -233.7018 2.2234409e-08 1.8522004e-08 2.4584232e-08 2.3596992e-08 -233.7018 0 10973 -233.7018 -233.7018 -2.1867278e-09 -1.9241617e-09 -3.8007008e-09 -8.3532084e-10 -233.7018 0 Loop time of 4.66248 on 1 procs for 346 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701800783 -233.701800786 -233.701800786 Force two-norm initial, final = 0.000163118 9.82628e-12 Force max component initial, final = 5.85252e-05 8.29598e-12 Final line search alpha, max atom move = 1 8.29598e-12 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3126 | 4.3126 | 4.3126 | 0.0 | 92.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071588 | 0.071588 | 0.071588 | 0.0 | 1.54 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.02 Other | | 0.2775 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10973 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10973 -233.7018 -233.7018 -0.0026987536 0.013428514 -0.0094361576 -0.012088617 -233.7018 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10973 -233.7018 -233.7018 -0.0026987536 0.013428514 -0.0094361576 -0.012088617 -233.7018 0 11000 -233.7018 -233.7018 0.00043396528 0.0023580788 0.001632816 -0.002688999 -233.7018 0 11100 -233.7018 -233.7018 -9.5988248e-07 -4.3668508e-06 -4.2851774e-06 5.7723807e-06 -233.7018 0 11200 -233.7018 -233.7018 -2.2195472e-07 -2.2752108e-07 -3.283638e-07 -1.0997929e-07 -233.7018 0 11300 -233.7018 -233.7018 7.5375115e-10 5.1540202e-09 -1.335602e-09 -1.5571648e-09 -233.7018 0 11350 -233.7018 -233.7018 -4.2329267e-10 -1.2430466e-11 -2.6225792e-10 -9.9518963e-10 -233.7018 0 Loop time of 5.0683 on 1 procs for 377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701804031 -233.701804034 -233.701804034 Force two-norm initial, final = 0.000167352 3.37277e-12 Force max component initial, final = 6.04272e-05 2.17225e-12 Final line search alpha, max atom move = 1 2.17225e-12 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3901 | 4.3901 | 4.3901 | 0.0 | 86.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13438 | 0.13438 | 0.13438 | 0.0 | 2.65 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.02 Other | | 0.5429 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11350 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11350 -233.7018 -233.7018 0.0020696026 -0.0089948944 0.0064306474 0.0087730549 -233.7018 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11350 -233.7018 -233.7018 0.0020696026 -0.0089948944 0.0064306474 0.0087730549 -233.7018 0 11400 -233.7018 -233.7018 6.2690971e-05 6.9403331e-05 0.0001800487 -6.1379119e-05 -233.7018 0 11500 -233.7018 -233.7018 2.0961562e-06 3.0926205e-07 3.3389682e-06 2.6402385e-06 -233.7018 0 11600 -233.7018 -233.7018 -5.0336346e-09 4.1165111e-10 -1.4763852e-08 -7.4870317e-10 -233.7018 0 11648 -233.7018 -233.7018 1.794095e-10 -4.1293358e-10 -2.5766898e-10 1.2088311e-09 -233.7018 0 Loop time of 4.03285 on 1 procs for 298 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701801709 -233.701801709 -233.701801709 Force two-norm initial, final = 8.64311e-05 5.26136e-12 Force max component initial, final = 3.07264e-05 2.63858e-12 Final line search alpha, max atom move = 1 2.63858e-12 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7169 | 3.7169 | 3.7169 | 0.0 | 92.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056818 | 0.056818 | 0.056818 | 0.0 | 1.41 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.02 Other | | 0.2584 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11648 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11648 -233.7018 -233.7018 0.00063259604 -0.0044451962 0.003014946 0.0033280384 -233.7018 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11648 -233.7018 -233.7018 0.00063259604 -0.0044451962 0.003014946 0.0033280384 -233.7018 0 11700 -233.7018 -233.7018 0.0021684352 0.0097010913 -0.01040349 0.0072077045 -233.7018 0 11800 -233.7018 -233.7018 -4.0333437e-05 -7.1047481e-05 9.4324171e-07 -5.0896072e-05 -233.7018 0 11900 -233.7018 -233.7018 5.427441e-10 6.3471767e-09 3.7286136e-09 -8.447558e-09 -233.7018 0 11952 -233.7018 -233.7018 4.3212554e-10 2.3026589e-09 -2.0550994e-10 -8.0077235e-10 -233.7018 0 Loop time of 4.07896 on 1 procs for 304 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701800785 -233.701800786 -233.701800786 Force two-norm initial, final = 8.17745e-05 1.35636e-11 Force max component initial, final = 2.97037e-05 5.02613e-12 Final line search alpha, max atom move = 1 5.02613e-12 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6604 | 3.6604 | 3.6604 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077668 | 0.077668 | 0.077668 | 0.0 | 1.90 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.02 Other | | 0.3402 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11952 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11952 -233.7018 -233.7018 -0.00080442314 0.00010451581 -0.00040075729 -0.0021170279 -233.7018 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11952 -233.7018 -233.7018 -0.00080442314 0.00010451581 -0.00040075729 -0.0021170279 -233.7018 0 12000 -233.7018 -233.7018 -1.8279943e-05 -0.00016847623 -4.9773508e-05 0.00016340991 -233.7018 0 12060 -233.7018 -233.7018 -4.6518507e-05 4.3973105e-05 -1.0126079e-05 -0.00017340255 -233.7018 0 Loop time of 1.43917 on 1 procs for 108 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701801262 -233.701801263 -233.701801263 Force two-norm initial, final = 8.0693e-05 3.92397e-07 Force max component initial, final = 2.87499e-05 3.78494e-07 Final line search alpha, max atom move = 1 3.78494e-07 Iterations, force evaluations = 108 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2819 | 1.2819 | 1.2819 | 0.0 | 89.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042487 | 0.042487 | 0.042487 | 0.0 | 2.95 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Other | | 0.1146 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12060 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12060 -233.7018 -233.7018 0.00053575075 -0.00057843981 0.00061839185 0.0015673002 -233.7018 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12060 -233.7018 -233.7018 0.00053575075 -0.00057843981 0.00061839185 0.0015673002 -233.7018 0 12100 -233.7018 -233.7018 5.4323548e-05 0.00040442032 0.00060231895 -0.00084376862 -233.7018 0 12200 -233.7018 -233.7018 8.7912574e-08 -9.6015725e-07 1.8435769e-06 -6.1968191e-07 -233.7018 0 12300 -233.7018 -233.7018 -1.8400182e-09 -6.3644866e-10 -2.4045162e-09 -2.4790898e-09 -233.7018 0 12313 -233.7018 -233.7018 -3.8962985e-09 -2.9847199e-09 -2.4862156e-09 -6.2179601e-09 -233.7018 0 Loop time of 3.3896 on 1 procs for 253 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701800849 -233.701800849 -233.701800849 Force two-norm initial, final = 4.046e-05 1.62059e-11 Force max component initial, final = 1.45004e-05 1.35722e-11 Final line search alpha, max atom move = 1 1.35722e-11 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1249 | 3.1249 | 3.1249 | 0.0 | 92.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033774 | 0.033774 | 0.033774 | 0.0 | 1.00 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.020915 | 0.020915 | 0.020915 | 0.0 | 0.62 Other | | 0.2099 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12313 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12313 -233.7018 -233.7018 0.00022301004 0.00051501134 -0.00022541 0.00037942878 -233.7018 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12313 -233.7018 -233.7018 0.00022301004 0.00051501134 -0.00022541 0.00037942878 -233.7018 0 12400 -233.7018 -233.7018 -5.2731617e-05 -7.0005771e-05 -9.4001799e-05 5.8127182e-06 -233.7018 0 12500 -233.7018 -233.7018 1.1651287e-07 2.8618476e-07 -4.5279474e-08 1.0863332e-07 -233.7018 0 12582 -233.7018 -233.7018 -5.3948807e-08 -5.9773638e-08 -4.3867239e-08 -5.8205545e-08 -233.7018 0 Loop time of 3.63052 on 1 procs for 269 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701800786 -233.701800786 -233.701800786 Force two-norm initial, final = 4.0306e-05 2.07466e-10 Force max component initial, final = 1.44679e-05 1.30471e-10 Final line search alpha, max atom move = 1 1.30471e-10 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3541 | 3.3541 | 3.3541 | 0.0 | 92.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071544 | 0.071544 | 0.071544 | 0.0 | 1.97 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.01 Other | | 0.2042 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12582 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12582 -233.7018 -233.7018 -0.00013629491 0.0016523812 -0.0010793766 -0.00098188934 -233.7018 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12582 -233.7018 -233.7018 -0.00013629491 0.0016523812 -0.0010793766 -0.00098188934 -233.7018 0 12600 -233.7018 -233.7018 -0.0005434178 0.006599134 0.00073369766 -0.008963085 -233.7018 0 12700 -233.7018 -233.7018 -5.3299109e-06 -4.4057514e-06 -5.699331e-06 -5.8846504e-06 -233.7018 0 12799 -233.7018 -233.7018 2.179369e-10 1.6869178e-09 -9.4888163e-11 -9.3821891e-10 -233.7018 0 Loop time of 2.90168 on 1 procs for 217 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701801072 -233.701801072 -233.701801072 Force two-norm initial, final = 4.0577e-05 6.87042e-12 Force max component initial, final = 1.47237e-05 3.68212e-12 Final line search alpha, max atom move = 1 3.68212e-12 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.587 | 2.587 | 2.587 | 0.0 | 89.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1463 | 0.1463 | 0.1463 | 0.0 | 5.04 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.02 Other | | 0.1678 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12799 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12799 -233.7018 -233.7018 0.000113135 -0.00096875808 0.00064670131 0.00066146177 -233.7018 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12799 -233.7018 -233.7018 0.000113135 -0.00096875808 0.00064670131 0.00066146177 -233.7018 0 12800 -233.7018 -233.7018 -0.0087749408 0.030130396 -0.022862789 -0.033592429 -233.7018 0 12900 -233.7018 -233.7018 1.6231751e-06 -2.4509433e-07 3.7689729e-06 1.3456468e-06 -233.7018 0 13000 -233.7018 -233.7018 -1.4350284e-08 -1.0052174e-08 -3.0430276e-08 -2.5684025e-09 -233.7018 0 13100 -233.7018 -233.7018 -1.2444381e-09 5.3753865e-09 -1.0661314e-08 1.5526137e-09 -233.7018 0 13200 -233.7018 -233.7018 -4.455359e-10 -1.0155014e-09 -4.1858463e-10 9.7478377e-11 -233.7018 0 13261 -233.7018 -233.7018 8.9632209e-11 4.9954089e-10 1.7364753e-10 -4.0429179e-10 -233.7018 0 Loop time of 6.21995 on 1 procs for 462 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701800885 -233.701800885 -233.701800885 Force two-norm initial, final = 2.03589e-05 1.80099e-12 Force max component initial, final = 7.39388e-06 1.09037e-12 Final line search alpha, max atom move = 1 1.09037e-12 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8089 | 5.8089 | 5.8089 | 0.0 | 93.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045085 | 0.045085 | 0.045085 | 0.0 | 0.72 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.021378 | 0.021378 | 0.021378 | 0.0 | 0.34 Other | | 0.3444 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13261 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13261 -233.7018 -233.7018 2.3321265e-05 -0.0006844026 0.00043322027 0.00032114613 -233.7018 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13261 -233.7018 -233.7018 2.3321265e-05 -0.0006844026 0.00043322027 0.00032114613 -233.7018 0 13300 -233.7018 -233.7018 -0.00012086328 -0.00041719997 -0.00039122228 0.00044583241 -233.7018 0 13316 -233.7018 -233.7018 1.3102427e-05 3.7252005e-06 1.7483677e-05 1.8098403e-05 -233.7018 0 Loop time of 0.750862 on 1 procs for 55 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 = -233.701800786 -233.701800786 -233.701800786 Force two-norm initial, final = 2.02329e-05 1.1738e-07 Force max component initial, final = 7.32995e-06 3.95043e-08 Final line search alpha, max atom move = 1 3.95043e-08 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71878 | 0.71878 | 0.71878 | 0.0 | 95.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029652 | 0.0029652 | 0.0029652 | 0.0 | 0.39 Output | 0.020453 | 0.020453 | 0.020453 | 0.0 | 2.72 Modify | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Other | | 0.008524 | | | 1.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13316 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13316 -233.7018 -233.7018 -5.339015e-05 -0.00039632103 0.00023722234 -1.0717591e-06 -233.7018 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13316 -233.7018 -233.7018 -5.339015e-05 -0.00039632103 0.00023722234 -1.0717591e-06 -233.7018 0 13400 -233.7018 -233.7018 -6.4427804e-07 2.1281408e-05 1.1791574e-05 -3.5005816e-05 -233.7018 0 13500 -233.7018 -233.7018 -1.9853639e-08 -1.2250733e-07 1.3121559e-07 -6.8269179e-08 -233.7018 0 13584 -233.7018 -233.7018 2.6142716e-10 5.1254324e-10 -3.9436108e-12 2.7568186e-10 -233.7018 0 Loop time of 3.60645 on 1 procs for 268 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701800774 -233.701800774 -233.701800774 Force two-norm initial, final = 2.01819e-05 1.66422e-12 Force max component initial, final = 7.27204e-06 1.11875e-12 Final line search alpha, max atom move = 1 1.11875e-12 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3995 | 3.3995 | 3.3995 | 0.0 | 94.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091837 | 0.091837 | 0.091837 | 0.0 | 2.55 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.01 Other | | 0.1145 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13584 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13584 -233.7018 -233.7018 -0.00015630614 -0.00011568886 6.2572224e-06 -0.00035948678 -233.7018 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13584 -233.7018 -233.7018 -0.00015630614 -0.00011568886 6.2572224e-06 -0.00035948678 -233.7018 0 13600 -233.7018 -233.7018 -8.1132291e-05 5.9226596e-05 -2.2368393e-05 -0.00028025508 -233.7018 0 13700 -233.7018 -233.7018 9.4953757e-08 4.4461844e-07 1.2971276e-06 -1.4568848e-06 -233.7018 0 13800 -233.7018 -233.7018 -7.0986663e-10 -1.1859547e-08 2.9882614e-09 6.7416854e-09 -233.7018 0 13891 -233.7018 -233.7018 -9.5178098e-10 -1.185002e-09 -1.310266e-09 -3.6007496e-10 -233.7018 0 Loop time of 4.13111 on 1 procs for 307 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701800849 -233.701800849 -233.701800849 Force two-norm initial, final = 2.01558e-05 4.66646e-12 Force max component initial, final = 7.20209e-06 2.85998e-12 Final line search alpha, max atom move = 1 2.85998e-12 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7357 | 3.7357 | 3.7357 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13899 | 0.13899 | 0.13899 | 0.0 | 3.36 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.02 Other | | 0.2556 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13891 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13891 -233.7018 -233.7018 8.9405844e-05 2.2208729e-05 2.36288e-05 0.00022238 -233.7018 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13891 -233.7018 -233.7018 8.9405844e-05 2.2208729e-05 2.36288e-05 0.00022238 -233.7018 0 13900 -233.7018 -233.7018 -0.00058845487 -0.00062989007 -0.00051115814 -0.0006243164 -233.7018 0 14000 -233.7018 -233.7018 -2.847186e-07 -2.8584175e-07 -2.5888542e-07 -3.0942863e-07 -233.7018 0 14100 -233.7018 -233.7018 -1.4082892e-09 -2.5981688e-09 -5.9082245e-09 4.2815257e-09 -233.7018 0 14125 -233.7018 -233.7018 1.2696204e-08 3.1059405e-08 4.6435812e-09 2.3856263e-09 -233.7018 0 Loop time of 3.12291 on 1 procs for 234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701800801 -233.701800801 -233.701800801 Force two-norm initial, final = 1.00814e-05 7.06512e-11 Force max component initial, final = 3.59303e-06 6.77949e-11 Final line search alpha, max atom move = 1 6.77949e-11 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8342 | 2.8342 | 2.8342 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073467 | 0.073467 | 0.073467 | 0.0 | 2.35 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.02 Other | | 0.2147 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14125 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14125 -233.7018 -233.7018 6.6966044e-05 9.3330231e-05 -2.9735591e-05 0.00013730349 -233.7018 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14125 -233.7018 -233.7018 6.6966044e-05 9.3330231e-05 -2.9735591e-05 0.00013730349 -233.7018 0 14200 -233.7018 -233.7018 -6.4589001e-07 -2.5396859e-05 2.0745498e-05 2.7136909e-06 -233.7018 0 14300 -233.7018 -233.7018 -2.9024982e-10 -1.020383e-09 -1.8892363e-09 2.0388698e-09 -233.7018 0 14400 -233.7018 -233.7018 -4.1791666e-09 -8.4056346e-09 3.7309451e-09 -7.8628104e-09 -233.7018 0 14481 -233.7018 -233.7018 -3.6250178e-10 7.5569437e-10 -7.5818856e-10 -1.0850112e-09 -233.7018 0 Loop time of 4.73795 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701800774 -233.701800774 -233.701800774 Force two-norm initial, final = 1.00763e-05 3.55134e-12 Force max component initial, final = 3.60902e-06 2.36831e-12 Final line search alpha, max atom move = 1 2.36831e-12 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.318 | 4.318 | 4.318 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13719 | 0.13719 | 0.13719 | 0.0 | 2.90 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.01 Other | | 0.2819 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14481 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14481 -233.7018 -233.7018 4.4499503e-05 0.00016438912 -8.3111415e-05 5.2220808e-05 -233.7018 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14481 -233.7018 -233.7018 4.4499503e-05 0.00016438912 -8.3111415e-05 5.2220808e-05 -233.7018 0 14500 -233.7018 -233.7018 -4.9431653e-05 -0.00021706288 0.00080462165 -0.00073585373 -233.7018 0 14524 -233.7018 -233.7018 5.9336675e-05 -3.0462764e-05 8.6166736e-06 0.00019985611 -233.7018 0 Loop time of 0.570148 on 1 procs for 43 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -233.701800769 -233.701800769 -233.701800769 Force two-norm initial, final = 1.00786e-05 5.11798e-07 Force max component initial, final = 3.625e-06 4.36236e-07 Final line search alpha, max atom move = 0.5 2.18118e-07 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54082 | 0.54082 | 0.54082 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023406 | 0.0023406 | 0.0023406 | 0.0 | 0.41 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Other | | 0.02686 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14524 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14524 -233.7018 -233.7018 8.1383834e-05 0.00020501225 -0.00012786225 0.00016700151 -233.7018 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14524 -233.7018 -233.7018 8.1383834e-05 0.00020501225 -0.00012786225 0.00016700151 -233.7018 0 14541 -233.7018 -233.7018 -2.379797e-05 -0.001327775 0.00038244209 0.00087393903 -233.7018 0 Loop time of 0.23679 on 1 procs for 17 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701800786 -233.701800786 -233.701800786 Force two-norm initial, final = 1.00941e-05 3.72147e-06 Force max component initial, final = 3.64085e-06 2.8982e-06 Final line search alpha, max atom move = 1 2.8982e-06 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21277 | 0.21277 | 0.21277 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021357 | 0.021357 | 0.021357 | 0.0 | 9.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.02 Other | | 0.002625 | | | 1.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14541 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14541 -233.7018 -233.7018 -3.2009125e-05 -0.001454418 0.00045736854 0.00090102207 -233.7018 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14541 -233.7018 -233.7018 -3.2009125e-05 -0.001454418 0.00045736854 0.00090102207 -233.7018 0 14600 -233.7018 -233.7018 7.3937255e-08 3.3340622e-07 2.7794391e-07 -3.8953836e-07 -233.7018 0 14681 -233.7018 -233.7018 4.5605391e-09 -4.8679784e-08 1.4144281e-07 -7.9081406e-08 -233.7018 0 Loop time of 1.89068 on 1 procs for 140 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701800774 -233.701800774 -233.701800774 Force two-norm initial, final = 6.4038e-06 3.70045e-10 Force max component initial, final = 3.17463e-06 3.08734e-10 Final line search alpha, max atom move = 1 3.08734e-10 Iterations, force evaluations = 140 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7999 | 1.7999 | 1.7999 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074618 | 0.0074618 | 0.0074618 | 0.0 | 0.39 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.02 Other | | 0.08296 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14681 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14681 -233.7018 -233.7018 -1.381862e-05 -0.00010892386 6.1729035e-05 5.7389684e-06 -233.7018 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14681 -233.7018 -233.7018 -1.381862e-05 -0.00010892386 6.1729035e-05 5.7389684e-06 -233.7018 0 14700 -233.7018 -233.7018 0.00067088952 0.00077146305 0.00079615944 0.00044504608 -233.7018 0 14800 -233.7018 -233.7018 1.1082984e-08 -3.000352e-09 -8.0775784e-10 3.7057062e-08 -233.7018 0 14896 -233.7018 -233.7018 7.3163485e-11 4.2015515e-10 4.2130404e-10 -6.2196873e-10 -233.7018 0 Loop time of 2.89656 on 1 procs for 215 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701800769 -233.701800769 -233.701800769 Force two-norm initial, final = 5.04258e-06 3.74268e-12 Force max component initial, final = 1.8185e-06 1.3576e-12 Final line search alpha, max atom move = 1 1.3576e-12 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5824 | 2.5824 | 2.5824 | 0.0 | 89.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088983 | 0.088983 | 0.088983 | 0.0 | 3.07 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.02 Other | | 0.2246 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14896 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14896 -233.7018 -233.7018 -1.9436453e-05 -9.1102468e-05 4.8245447e-05 -1.5452338e-05 -233.7018 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: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14896 -233.7018 -233.7018 -1.9436453e-05 -9.1102468e-05 4.8245447e-05 -1.5452338e-05 -233.7018 0 14900 -233.7018 -233.7018 -2.5603121e-05 0.00067832396 0.0009205816 -0.0016757149 -233.7018 0 15000 -233.7018 -233.7018 -3.0180936e-06 -3.096368e-06 -3.9253097e-06 -2.0326031e-06 -233.7018 0 15100 -233.7018 -233.7018 -5.9830576e-09 -8.1681005e-09 -2.0257889e-08 1.0476817e-08 -233.7018 0 15149 -233.7018 -233.7018 4.1449775e-10 -3.1760886e-10 3.7461998e-10 1.1864821e-09 -233.7018 0 Loop time of 3.40098 on 1 procs for 253 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -233.701800768 -233.701800768 -233.701800768 Force two-norm initial, final = 5.04015e-06 5.03328e-12 Force max component initial, final = 1.8145e-06 2.58979e-12 Final line search alpha, max atom move = 1 2.58979e-12 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0137 | 3.0137 | 3.0137 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054333 | 0.054333 | 0.054333 | 0.0 | 1.60 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.020952 | 0.020952 | 0.020952 | 0.0 | 0.62 Other | | 0.3118 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:03:35 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 ***********************************************************